(1S,2R,3S,5S)-3-[2-(2-amino-3-bromoquinolin-7-yl)ethyl]-5-(4-amino-5-fluoropyrrolo[1,2-b]pyridazin-7-yl)-3-methylcyclopentane-1,2-diol;(1S,2R,3S,5R)-3-[2-(2-amino-3-bromoquinolin-7-yl)ethyl]-5-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-3-ethenylcyclopentane-1,2-diol;(1S,2R,3S,5R)-3-[2-(2-amino-3-bromoquinolin-7-yl)ethyl]-5-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-3-ethynylcyclopentane-1,2-diol;(1S,2R,3S,5S)-3-[2-(2-amino-3-chloro-5-fluoroquinolin-7-yl)ethyl]-5-(4-amino-5-fluoropyrrolo[1,2-b]pyridazin-7-yl)-3-methylcyclopentane-1,2-diol;(1S,2R,3S,5S)-5-(4-amino-5-fluoropyrrolo[1,2-b]pyridazin-7-yl)-3-[2-(2-aminoquinolin-7-yl)ethyl]-3-methylcyclopentane-1,2-diol;(1S,2R,3S,5R)-5-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-3-[2-(2-aminoquinolin-7-yl)ethyl]-3-ethenylcyclopentane-1,2-diol;(1S,2R,3S,5R)-5-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-3-[2-(2-aminoquinolin-7-yl)ethyl]-3-ethynylcyclopentane-1,2-diol;pentyl N-[7-[2-[(1S,2R,3S,4S)-4-(4-amino-5-fluoropyrrolo[1,2-b]pyridazin-7-yl)-2,3-dihydroxy-1-methylcyclopentyl]ethyl]quinolin-2-yl]carbamate

C202H213Br3ClF5N40O18 — CID 165076800

IUPAC(1S,2R,3S,5S)-3-[2-(2-amino-3-bromoquinolin-7-yl)ethyl]-5-(4-amino-5-fluoropyrrolo[1,2-b]pyridazin-7-yl)-3-methylcyclopentane-1,2-diol;(1S,2R,3S,5R)-3-[2-(2-amino-3-bromoquinolin-7-yl)ethyl]-5-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-3-ethenylcyclopentane-1,2-diol;(1S,2R,3S,5R)-3-[2-(2-amino-3-bromoquinolin-7-yl)ethyl]-5-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-3-ethynylcyclopentane-1,2-diol;(1S,2R,3S,5S)-3-[2-(2-amino-3-chloro-5-fluoroquinolin-7-yl)ethyl]-5-(4-amino-5-fluoropyrrolo[1,2-b]pyridazin-7-yl)-3-methylcyclopentane-1,2-diol;(1S,2R,3S,5S)-5-(4-amino-5-fluoropyrrolo[1,2-b]pyridazin-7-yl)-3-[2-(2-aminoquinolin-7-yl)ethyl]-3-methylcyclopentane-1,2-diol;(1S,2R,3S,5R)-5-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-3-[2-(2-aminoquinolin-7-yl)ethyl]-3-ethenylcyclopentane-1,2-diol;(1S,2R,3S,5R)-5-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-3-[2-(2-aminoquinolin-7-yl)ethyl]-3-ethynylcyclopentane-1,2-diol;pentyl N-[7-[2-[(1S,2R,3S,4S)-4-(4-amino-5-fluoropyrrolo[1,2-b]pyridazin-7-yl)-2,3-dihydroxy-1-methylcyclopentyl]ethyl]quinolin-2-yl]carbamate
SMILESC#C[C@]1(CCc2ccc3cc(Br)c(N)nc3c2)C[C@@H](n2ccc3c(N)ccnc32)[C@H](O)[C@@H]1O.C#C[C@]1(CCc2ccc3ccc(N)nc3c2)C[C@@H](n2ccc3c(N)ccnc32)[C@H](O)[C@@H]1O.C=C[C@]1(CCc2ccc3cc(Br)c(N)nc3c2)C[C@@H](n2ccc3c(N)ccnc32)[C@H](O)[C@@H]1O.C=C[C@]1(CCc2ccc3ccc(N)nc3c2)C[C@@H](n2ccc3c(N)ccnc32)[C@H](O)[C@@H]1O.CCCCCOC(=O)Nc1ccc2ccc(CC[C@@]3(C)C[C@@H](c4cc(F)c5c(N)ccnn45)[C@H](O)[C@@H]3O)cc2n1.C[C@]1(CCc2cc(F)c3cc(Cl)c(N)nc3c2)C[C@@H](c2cc(F)c3c(N)ccnn23)[C@H](O)[C@@H]1O.C[C@]1(CCc2ccc3cc(Br)c(N)nc3c2)C[C@@H](c2cc(F)c3c(N)ccnn23)[C@H](O)[C@@H]1O.C[C@]1(CCc2ccc3ccc(N)nc3c2)C[C@@H](c2cc(F)c3c(N)ccnn23)[C@H](O)[C@@H]1O
InChIInChI=1S/C30H36FN5O4.C25H26BrN5O2.C25H24BrN5O2.C25H27N5O2.C25H25N5O2.C24H25BrFN5O2.C24H24ClF2N5O2.C24H26FN5O2/c1-3-4-5-14-40-29(39)35-25-9-8-19-7-6-18(15-23(19)34-25)10-12-30(2)17-20(27(37)28(30)38)24-16-21(31)26-22(32)11-13-33-36(24)26;2*1-2-25(8-5-14-3-4-15-12-17(26)23(28)30-19(15)11-14)13-20(21(32)22(25)33)31-10-7-16-18(27)6-9-29-24(16)31;2*1-2-25(10-7-15-3-4-16-5-6-21(27)29-19(16)13-15)14-20(22(31)23(25)32)30-12-9-17-18(26)8-11-28-24(17)30;1-24(6-4-12-2-3-13-9-15(25)23(28)30-18(13)8-12)11-14(21(32)22(24)33)19-10-16(26)20-17(27)5-7-29-31(19)20;1-24(4-2-11-6-15(26)12-8-14(25)23(29)31-18(12)7-11)10-13(21(33)22(24)34)19-9-16(27)20-17(28)3-5-30-32(19)20;1-24(8-6-13-2-3-14-4-5-20(27)29-18(14)10-13)12-15(22(31)23(24)32)19-11-16(25)21-17(26)7-9-28-30(19)21/h6-9,11,13,15-16,20,27-28,37-38H,3-5,10,12,14,17,32H2,1-2H3,(H,34,35,39);2-4,6-7,9-12,20-22,32-33H,1,5,8,13H2,(H2,27,29)(H2,28,30);1,3-4,6-7,9-12,20-22,32-33H,5,8,13H2,(H2,27,29)(H2,28,30);2-6,8-9,11-13,20,22-23,31-32H,1,7,10,14H2,(H2,26,28)(H2,27,29);1,3-6,8-9,11-13,20,22-23,31-32H,7,10,14H2,(H2,26,28)(H2,27,29);2-3,5,7-10,14,21-22,32-33H,4,6,11,27H2,1H3,(H2,28,30);3,5-9,13,21-22,33-34H,2,4,10,28H2,1H3,(H2,29,31);2-5,7,9-11,15,22-23,31-32H,6,8,12,26H2,1H3,(H2,27,29)/t20-,27-,28-,30-;2*20-,21+,22+,25+;2*20-,22+,23+,25+;14-,21-,22-,24-;13-,21-,22-,24-;15-,22-,23-,24-/m01111000/s1
InChIKeyULCOKOIEWJZVFF-GPUATJINSA-N
MW3859.34 g/mol
LogP29.15
Rot. Bonds39

About (1S,2R,3S,5S)-3-[2-(2-amino-3-bromoquinolin-7-yl)ethyl]-5-(4-amino-5-fluoropyrrolo[1,2-b]pyridazin-7-yl)-3-methylcyclopentane-1,2-diol;(1S,2R,3S,5R)-3-[2-(2-amino-3-bromoquinolin-7-yl)ethyl]-5-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-3-ethenylcyclopentane-1,2-diol;(1S,2R,3S,5R)-3-[2-(2-amino-3-bromoquinolin-7-yl)ethyl]-5-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-3-ethynylcyclopentane-1,2-diol;(1S,2R,3S,5S)-3-[2-(2-amino-3-chloro-5-fluoroquinolin-7-yl)ethyl]-5-(4-amino-5-fluoropyrrolo[1,2-b]pyridazin-7-yl)-3-methylcyclopentane-1,2-diol;(1S,2R,3S,5S)-5-(4-amino-5-fluoropyrrolo[1,2-b]pyridazin-7-yl)-3-[2-(2-aminoquinolin-7-yl)ethyl]-3-methylcyclopentane-1,2-diol;(1S,2R,3S,5R)-5-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-3-[2-(2-aminoquinolin-7-yl)ethyl]-3-ethenylcyclopentane-1,2-diol;(1S,2R,3S,5R)-5-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-3-[2-(2-aminoquinolin-7-yl)ethyl]-3-ethynylcyclopentane-1,2-diol;pentyl N-[7-[2-[(1S,2R,3S,4S)-4-(4-amino-5-fluoropyrrolo[1,2-b]pyridazin-7-yl)-2,3-dihydroxy-1-methylcyclopentyl]ethyl]quinolin-2-yl]carbamate

(1S,2R,3S,5S)-3-[2-(2-amino-3-bromoquinolin-7-yl)ethyl]-5-(4-amino-5-fluoropyrrolo[1,2-b]pyridazin-7-yl)-3-methylcyclopentane-1,2-diol;(1S,2R,3S,5R)-3-[2-(2-amino-3-bromoquinolin-7-yl)ethyl]-5-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-3-ethenylcyclopentane-1,2-diol;(1S,2R,3S,5R)-3-[2-(2-amino-3-bromoquinolin-7-yl)ethyl]-5-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-3-ethynylcyclopentane-1,2-diol;(1S,2R,3S,5S)-3-[2-(2-amino-3-chloro-5-fluoroquinolin-7-yl)ethyl]-5-(4-amino-5-fluoropyrrolo[1,2-b]pyridazin-7-yl)-3-methylcyclopentane-1,2-diol;(1S,2R,3S,5S)-5-(4-amino-5-fluoropyrrolo[1,2-b]pyridazin-7-yl)-3-[2-(2-aminoquinolin-7-yl)ethyl]-3-methylcyclopentane-1,2-diol;(1S,2R,3S,5R)-5-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-3-[2-(2-aminoquinolin-7-yl)ethyl]-3-ethenylcyclopentane-1,2-diol;(1S,2R,3S,5R)-5-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-3-[2-(2-aminoquinolin-7-yl)ethyl]-3-ethynylcyclopentane-1,2-diol;pentyl N-[7-[2-[(1S,2R,3S,4S)-4-(4-amino-5-fluoropyrrolo[1,2-b]pyridazin-7-yl)-2,3-dihydroxy-1-methylcyclopentyl]ethyl]quinolin-2-yl]carbamate (PubChem CID 165076800) has the molecular formula C202H213Br3ClF5N40O18 and a molecular weight of 3859.34 g/mol. Its IUPAC name is (1S,2R,3S,5S)-3-[2-(2-amino-3-bromoquinolin-7-yl)ethyl]-5-(4-amino-5-fluoropyrrolo[1,2-b]pyridazin-7-yl)-3-methylcyclopentane-1,2-diol;(1S,2R,3S,5R)-3-[2-(2-amino-3-bromoquinolin-7-yl)ethyl]-5-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-3-ethenylcyclopentane-1,2-diol;(1S,2R,3S,5R)-3-[2-(2-amino-3-bromoquinolin-7-yl)ethyl]-5-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-3-ethynylcyclopentane-1,2-diol;(1S,2R,3S,5S)-3-[2-(2-amino-3-chloro-5-fluoroquinolin-7-yl)ethyl]-5-(4-amino-5-fluoropyrrolo[1,2-b]pyridazin-7-yl)-3-methylcyclopentane-1,2-diol;(1S,2R,3S,5S)-5-(4-amino-5-fluoropyrrolo[1,2-b]pyridazin-7-yl)-3-[2-(2-aminoquinolin-7-yl)ethyl]-3-methylcyclopentane-1,2-diol;(1S,2R,3S,5R)-5-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-3-[2-(2-aminoquinolin-7-yl)ethyl]-3-ethenylcyclopentane-1,2-diol;(1S,2R,3S,5R)-5-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-3-[2-(2-aminoquinolin-7-yl)ethyl]-3-ethynylcyclopentane-1,2-diol;pentyl N-[7-[2-[(1S,2R,3S,4S)-4-(4-amino-5-fluoropyrrolo[1,2-b]pyridazin-7-yl)-2,3-dihydroxy-1-methylcyclopentyl]ethyl]quinolin-2-yl]carbamate.

Molecular Properties

Compound Name(1S,2R,3S,5S)-3-[2-(2-amino-3-bromoquinolin-7-yl)ethyl]-5-(4-amino-5-fluoropyrrolo[1,2-b]pyridazin-7-yl)-3-methylcyclopentane-1,2-diol;(1S,2R,3S,5R)-3-[2-(2-amino-3-bromoquinolin-7-yl)ethyl]-5-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-3-ethenylcyclopentane-1,2-diol;(1S,2R,3S,5R)-3-[2-(2-amino-3-bromoquinolin-7-yl)ethyl]-5-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-3-ethynylcyclopentane-1,2-diol;(1S,2R,3S,5S)-3-[2-(2-amino-3-chloro-5-fluoroquinolin-7-yl)ethyl]-5-(4-amino-5-fluoropyrrolo[1,2-b]pyridazin-7-yl)-3-methylcyclopentane-1,2-diol;(1S,2R,3S,5S)-5-(4-amino-5-fluoropyrrolo[1,2-b]pyridazin-7-yl)-3-[2-(2-aminoquinolin-7-yl)ethyl]-3-methylcyclopentane-1,2-diol;(1S,2R,3S,5R)-5-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-3-[2-(2-aminoquinolin-7-yl)ethyl]-3-ethenylcyclopentane-1,2-diol;(1S,2R,3S,5R)-5-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-3-[2-(2-aminoquinolin-7-yl)ethyl]-3-ethynylcyclopentane-1,2-diol;pentyl N-[7-[2-[(1S,2R,3S,4S)-4-(4-amino-5-fluoropyrrolo[1,2-b]pyridazin-7-yl)-2,3-dihydroxy-1-methylcyclopentyl]ethyl]quinolin-2-yl]carbamate
PubChem CID165076800
Molecular FormulaC202H213Br3ClF5N40O18
Molecular Weight3859.34 g/mol
Exact Mass3853.41
IUPAC Name(1S,2R,3S,5S)-3-[2-(2-amino-3-bromoquinolin-7-yl)ethyl]-5-(4-amino-5-fluoropyrrolo[1,2-b]pyridazin-7-yl)-3-methylcyclopentane-1,2-diol;(1S,2R,3S,5R)-3-[2-(2-amino-3-bromoquinolin-7-yl)ethyl]-5-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-3-ethenylcyclopentane-1,2-diol;(1S,2R,3S,5R)-3-[2-(2-amino-3-bromoquinolin-7-yl)ethyl]-5-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-3-ethynylcyclopentane-1,2-diol;(1S,2R,3S,5S)-3-[2-(2-amino-3-chloro-5-fluoroquinolin-7-yl)ethyl]-5-(4-amino-5-fluoropyrrolo[1,2-b]pyridazin-7-yl)-3-methylcyclopentane-1,2-diol;(1S,2R,3S,5S)-5-(4-amino-5-fluoropyrrolo[1,2-b]pyridazin-7-yl)-3-[2-(2-aminoquinolin-7-yl)ethyl]-3-methylcyclopentane-1,2-diol;(1S,2R,3S,5R)-5-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-3-[2-(2-aminoquinolin-7-yl)ethyl]-3-ethenylcyclopentane-1,2-diol;(1S,2R,3S,5R)-5-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-3-[2-(2-aminoquinolin-7-yl)ethyl]-3-ethynylcyclopentane-1,2-diol;pentyl N-[7-[2-[(1S,2R,3S,4S)-4-(4-amino-5-fluoropyrrolo[1,2-b]pyridazin-7-yl)-2,3-dihydroxy-1-methylcyclopentyl]ethyl]quinolin-2-yl]carbamate
SMILESC#C[C@]1(CCc2ccc3cc(Br)c(N)nc3c2)C[C@@H](n2ccc3c(N)ccnc32)[C@H](O)[C@@H]1O.C#C[C@]1(CCc2ccc3ccc(N)nc3c2)C[C@@H](n2ccc3c(N)ccnc32)[C@H](O)[C@@H]1O.C=C[C@]1(CCc2ccc3cc(Br)c(N)nc3c2)C[C@@H](n2ccc3c(N)ccnc32)[C@H](O)[C@@H]1O.C=C[C@]1(CCc2ccc3ccc(N)nc3c2)C[C@@H](n2ccc3c(N)ccnc32)[C@H](O)[C@@H]1O.CCCCCOC(=O)Nc1ccc2ccc(CC[C@@]3(C)C[C@@H](c4cc(F)c5c(N)ccnn45)[C@H](O)[C@@H]3O)cc2n1.C[C@]1(CCc2cc(F)c3cc(Cl)c(N)nc3c2)C[C@@H](c2cc(F)c3c(N)ccnn23)[C@H](O)[C@@H]1O.C[C@]1(CCc2ccc3cc(Br)c(N)nc3c2)C[C@@H](c2cc(F)c3c(N)ccnn23)[C@H](O)[C@@H]1O.C[C@]1(CCc2ccc3ccc(N)nc3c2)C[C@@H](c2cc(F)c3c(N)ccnn23)[C@H](O)[C@@H]1O
InChIInChI=1S/C30H36FN5O4.C25H26BrN5O2.C25H24BrN5O2.C25H27N5O2.C25H25N5O2.C24H25BrFN5O2.C24H24ClF2N5O2.C24H26FN5O2/c1-3-4-5-14-40-29(39)35-25-9-8-19-7-6-18(15-23(19)34-25)10-12-30(2)17-20(27(37)28(30)38)24-16-21(31)26-22(32)11-13-33-36(24)26;2*1-2-25(8-5-14-3-4-15-12-17(26)23(28)30-19(15)11-14)13-20(21(32)22(25)33)31-10-7-16-18(27)6-9-29-24(16)31;2*1-2-25(10-7-15-3-4-16-5-6-21(27)29-19(16)13-15)14-20(22(31)23(25)32)30-12-9-17-18(26)8-11-28-24(17)30;1-24(6-4-12-2-3-13-9-15(25)23(28)30-18(13)8-12)11-14(21(32)22(24)33)19-10-16(26)20-17(27)5-7-29-31(19)20;1-24(4-2-11-6-15(26)12-8-14(25)23(29)31-18(12)7-11)10-13(21(33)22(24)34)19-9-16(27)20-17(28)3-5-30-32(19)20;1-24(8-6-13-2-3-14-4-5-20(27)29-18(14)10-13)12-15(22(31)23(24)32)19-11-16(25)21-17(26)7-9-28-30(19)21/h6-9,11,13,15-16,20,27-28,37-38H,3-5,10,12,14,17,32H2,1-2H3,(H,34,35,39);2-4,6-7,9-12,20-22,32-33H,1,5,8,13H2,(H2,27,29)(H2,28,30);1,3-4,6-7,9-12,20-22,32-33H,5,8,13H2,(H2,27,29)(H2,28,30);2-6,8-9,11-13,20,22-23,31-32H,1,7,10,14H2,(H2,26,28)(H2,27,29);1,3-6,8-9,11-13,20,22-23,31-32H,7,10,14H2,(H2,26,28)(H2,27,29);2-3,5,7-10,14,21-22,32-33H,4,6,11,27H2,1H3,(H2,28,30);3,5-9,13,21-22,33-34H,2,4,10,28H2,1H3,(H2,29,31);2-5,7,9-11,15,22-23,31-32H,6,8,12,26H2,1H3,(H2,27,29)/t20-,27-,28-,30-;2*20-,21+,22+,25+;2*20-,22+,23+,25+;14-,21-,22-,24-;13-,21-,22-,24-;15-,22-,23-,24-/m01111000/s1
InChIKeyULCOKOIEWJZVFF-GPUATJINSA-N
XLogP29.15
TPSA995.91 Ų
H-Bond Donors32
H-Bond Acceptors57
Rotatable Bonds39
Heavy Atoms269
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003859.34
LogP ≤ 529.15
H-Bond Donors ≤ 532
H-Bond Acceptors ≤ 1057

Analyze (1S,2R,3S,5S)-3-[2-(2-amino-3-bromoquinolin-7-yl)ethyl]-5-(4-amino-5-fluoropyrrolo[1,2-b]pyridazin-7-yl)-3-methylcyclopentane-1,2-diol;(1S,2R,3S,5R)-3-[2-(2-amino-3-bromoquinolin-7-yl)ethyl]-5-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-3-ethenylcyclopentane-1,2-diol;(1S,2R,3S,5R)-3-[2-(2-amino-3-bromoquinolin-7-yl)ethyl]-5-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-3-ethynylcyclopentane-1,2-diol;(1S,2R,3S,5S)-3-[2-(2-amino-3-chloro-5-fluoroquinolin-7-yl)ethyl]-5-(4-amino-5-fluoropyrrolo[1,2-b]pyridazin-7-yl)-3-methylcyclopentane-1,2-diol;(1S,2R,3S,5S)-5-(4-amino-5-fluoropyrrolo[1,2-b]pyridazin-7-yl)-3-[2-(2-aminoquinolin-7-yl)ethyl]-3-methylcyclopentane-1,2-diol;(1S,2R,3S,5R)-5-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-3-[2-(2-aminoquinolin-7-yl)ethyl]-3-ethenylcyclopentane-1,2-diol;(1S,2R,3S,5R)-5-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-3-[2-(2-aminoquinolin-7-yl)ethyl]-3-ethynylcyclopentane-1,2-diol;pentyl N-[7-[2-[(1S,2R,3S,4S)-4-(4-amino-5-fluoropyrrolo[1,2-b]pyridazin-7-yl)-2,3-dihydroxy-1-methylcyclopentyl]ethyl]quinolin-2-yl]carbamate with MolForge

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What is the IUPAC name of (1S,2R,3S,5S)-3-[2-(2-amino-3-bromoquinolin-7-yl)ethyl]-5-(4-amino-5-fluoropyrrolo[1,2-b]pyridazin-7-yl)-3-methylcyclopentane-1,2-diol;(1S,2R,3S,5R)-3-[2-(2-amino-3-bromoquinolin-7-yl)ethyl]-5-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-3-ethenylcyclopentane-1,2-diol;(1S,2R,3S,5R)-3-[2-(2-amino-3-bromoquinolin-7-yl)ethyl]-5-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-3-ethynylcyclopentane-1,2-diol;(1S,2R,3S,5S)-3-[2-(2-amino-3-chloro-5-fluoroquinolin-7-yl)ethyl]-5-(4-amino-5-fluoropyrrolo[1,2-b]pyridazin-7-yl)-3-methylcyclopentane-1,2-diol;(1S,2R,3S,5S)-5-(4-amino-5-fluoropyrrolo[1,2-b]pyridazin-7-yl)-3-[2-(2-aminoquinolin-7-yl)ethyl]-3-methylcyclopentane-1,2-diol;(1S,2R,3S,5R)-5-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-3-[2-(2-aminoquinolin-7-yl)ethyl]-3-ethenylcyclopentane-1,2-diol;(1S,2R,3S,5R)-5-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-3-[2-(2-aminoquinolin-7-yl)ethyl]-3-ethynylcyclopentane-1,2-diol;pentyl N-[7-[2-[(1S,2R,3S,4S)-4-(4-amino-5-fluoropyrrolo[1,2-b]pyridazin-7-yl)-2,3-dihydroxy-1-methylcyclopentyl]ethyl]quinolin-2-yl]carbamate?
The IUPAC name of (1S,2R,3S,5S)-3-[2-(2-amino-3-bromoquinolin-7-yl)ethyl]-5-(4-amino-5-fluoropyrrolo[1,2-b]pyridazin-7-yl)-3-methylcyclopentane-1,2-diol;(1S,2R,3S,5R)-3-[2-(2-amino-3-bromoquinolin-7-yl)ethyl]-5-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-3-ethenylcyclopentane-1,2-diol;(1S,2R,3S,5R)-3-[2-(2-amino-3-bromoquinolin-7-yl)ethyl]-5-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-3-ethynylcyclopentane-1,2-diol;(1S,2R,3S,5S)-3-[2-(2-amino-3-chloro-5-fluoroquinolin-7-yl)ethyl]-5-(4-amino-5-fluoropyrrolo[1,2-b]pyridazin-7-yl)-3-methylcyclopentane-1,2-diol;(1S,2R,3S,5S)-5-(4-amino-5-fluoropyrrolo[1,2-b]pyridazin-7-yl)-3-[2-(2-aminoquinolin-7-yl)ethyl]-3-methylcyclopentane-1,2-diol;(1S,2R,3S,5R)-5-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-3-[2-(2-aminoquinolin-7-yl)ethyl]-3-ethenylcyclopentane-1,2-diol;(1S,2R,3S,5R)-5-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-3-[2-(2-aminoquinolin-7-yl)ethyl]-3-ethynylcyclopentane-1,2-diol;pentyl N-[7-[2-[(1S,2R,3S,4S)-4-(4-amino-5-fluoropyrrolo[1,2-b]pyridazin-7-yl)-2,3-dihydroxy-1-methylcyclopentyl]ethyl]quinolin-2-yl]carbamate (CID 165076800) is (1S,2R,3S,5S)-3-[2-(2-amino-3-bromoquinolin-7-yl)ethyl]-5-(4-amino-5-fluoropyrrolo[1,2-b]pyridazin-7-yl)-3-methylcyclopentane-1,2-diol;(1S,2R,3S,5R)-3-[2-(2-amino-3-bromoquinolin-7-yl)ethyl]-5-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-3-ethenylcyclopentane-1,2-diol;(1S,2R,3S,5R)-3-[2-(2-amino-3-bromoquinolin-7-yl)ethyl]-5-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-3-ethynylcyclopentane-1,2-diol;(1S,2R,3S,5S)-3-[2-(2-amino-3-chloro-5-fluoroquinolin-7-yl)ethyl]-5-(4-amino-5-fluoropyrrolo[1,2-b]pyridazin-7-yl)-3-methylcyclopentane-1,2-diol;(1S,2R,3S,5S)-5-(4-amino-5-fluoropyrrolo[1,2-b]pyridazin-7-yl)-3-[2-(2-aminoquinolin-7-yl)ethyl]-3-methylcyclopentane-1,2-diol;(1S,2R,3S,5R)-5-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-3-[2-(2-aminoquinolin-7-yl)ethyl]-3-ethenylcyclopentane-1,2-diol;(1S,2R,3S,5R)-5-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-3-[2-(2-aminoquinolin-7-yl)ethyl]-3-ethynylcyclopentane-1,2-diol;pentyl N-[7-[2-[(1S,2R,3S,4S)-4-(4-amino-5-fluoropyrrolo[1,2-b]pyridazin-7-yl)-2,3-dihydroxy-1-methylcyclopentyl]ethyl]quinolin-2-yl]carbamate.
What is the SMILES notation for (1S,2R,3S,5S)-3-[2-(2-amino-3-bromoquinolin-7-yl)ethyl]-5-(4-amino-5-fluoropyrrolo[1,2-b]pyridazin-7-yl)-3-methylcyclopentane-1,2-diol;(1S,2R,3S,5R)-3-[2-(2-amino-3-bromoquinolin-7-yl)ethyl]-5-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-3-ethenylcyclopentane-1,2-diol;(1S,2R,3S,5R)-3-[2-(2-amino-3-bromoquinolin-7-yl)ethyl]-5-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-3-ethynylcyclopentane-1,2-diol;(1S,2R,3S,5S)-3-[2-(2-amino-3-chloro-5-fluoroquinolin-7-yl)ethyl]-5-(4-amino-5-fluoropyrrolo[1,2-b]pyridazin-7-yl)-3-methylcyclopentane-1,2-diol;(1S,2R,3S,5S)-5-(4-amino-5-fluoropyrrolo[1,2-b]pyridazin-7-yl)-3-[2-(2-aminoquinolin-7-yl)ethyl]-3-methylcyclopentane-1,2-diol;(1S,2R,3S,5R)-5-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-3-[2-(2-aminoquinolin-7-yl)ethyl]-3-ethenylcyclopentane-1,2-diol;(1S,2R,3S,5R)-5-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-3-[2-(2-aminoquinolin-7-yl)ethyl]-3-ethynylcyclopentane-1,2-diol;pentyl N-[7-[2-[(1S,2R,3S,4S)-4-(4-amino-5-fluoropyrrolo[1,2-b]pyridazin-7-yl)-2,3-dihydroxy-1-methylcyclopentyl]ethyl]quinolin-2-yl]carbamate?
The canonical SMILES for (1S,2R,3S,5S)-3-[2-(2-amino-3-bromoquinolin-7-yl)ethyl]-5-(4-amino-5-fluoropyrrolo[1,2-b]pyridazin-7-yl)-3-methylcyclopentane-1,2-diol;(1S,2R,3S,5R)-3-[2-(2-amino-3-bromoquinolin-7-yl)ethyl]-5-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-3-ethenylcyclopentane-1,2-diol;(1S,2R,3S,5R)-3-[2-(2-amino-3-bromoquinolin-7-yl)ethyl]-5-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-3-ethynylcyclopentane-1,2-diol;(1S,2R,3S,5S)-3-[2-(2-amino-3-chloro-5-fluoroquinolin-7-yl)ethyl]-5-(4-amino-5-fluoropyrrolo[1,2-b]pyridazin-7-yl)-3-methylcyclopentane-1,2-diol;(1S,2R,3S,5S)-5-(4-amino-5-fluoropyrrolo[1,2-b]pyridazin-7-yl)-3-[2-(2-aminoquinolin-7-yl)ethyl]-3-methylcyclopentane-1,2-diol;(1S,2R,3S,5R)-5-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-3-[2-(2-aminoquinolin-7-yl)ethyl]-3-ethenylcyclopentane-1,2-diol;(1S,2R,3S,5R)-5-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-3-[2-(2-aminoquinolin-7-yl)ethyl]-3-ethynylcyclopentane-1,2-diol;pentyl N-[7-[2-[(1S,2R,3S,4S)-4-(4-amino-5-fluoropyrrolo[1,2-b]pyridazin-7-yl)-2,3-dihydroxy-1-methylcyclopentyl]ethyl]quinolin-2-yl]carbamate is C#C[C@]1(CCc2ccc3cc(Br)c(N)nc3c2)C[C@@H](n2ccc3c(N)ccnc32)[C@H](O)[C@@H]1O.C#C[C@]1(CCc2ccc3ccc(N)nc3c2)C[C@@H](n2ccc3c(N)ccnc32)[C@H](O)[C@@H]1O.C=C[C@]1(CCc2ccc3cc(Br)c(N)nc3c2)C[C@@H](n2ccc3c(N)ccnc32)[C@H](O)[C@@H]1O.C=C[C@]1(CCc2ccc3ccc(N)nc3c2)C[C@@H](n2ccc3c(N)ccnc32)[C@H](O)[C@@H]1O.CCCCCOC(=O)Nc1ccc2ccc(CC[C@@]3(C)C[C@@H](c4cc(F)c5c(N)ccnn45)[C@H](O)[C@@H]3O)cc2n1.C[C@]1(CCc2cc(F)c3cc(Cl)c(N)nc3c2)C[C@@H](c2cc(F)c3c(N)ccnn23)[C@H](O)[C@@H]1O.C[C@]1(CCc2ccc3cc(Br)c(N)nc3c2)C[C@@H](c2cc(F)c3c(N)ccnn23)[C@H](O)[C@@H]1O.C[C@]1(CCc2ccc3ccc(N)nc3c2)C[C@@H](c2cc(F)c3c(N)ccnn23)[C@H](O)[C@@H]1O.
What is the InChIKey of (1S,2R,3S,5S)-3-[2-(2-amino-3-bromoquinolin-7-yl)ethyl]-5-(4-amino-5-fluoropyrrolo[1,2-b]pyridazin-7-yl)-3-methylcyclopentane-1,2-diol;(1S,2R,3S,5R)-3-[2-(2-amino-3-bromoquinolin-7-yl)ethyl]-5-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-3-ethenylcyclopentane-1,2-diol;(1S,2R,3S,5R)-3-[2-(2-amino-3-bromoquinolin-7-yl)ethyl]-5-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-3-ethynylcyclopentane-1,2-diol;(1S,2R,3S,5S)-3-[2-(2-amino-3-chloro-5-fluoroquinolin-7-yl)ethyl]-5-(4-amino-5-fluoropyrrolo[1,2-b]pyridazin-7-yl)-3-methylcyclopentane-1,2-diol;(1S,2R,3S,5S)-5-(4-amino-5-fluoropyrrolo[1,2-b]pyridazin-7-yl)-3-[2-(2-aminoquinolin-7-yl)ethyl]-3-methylcyclopentane-1,2-diol;(1S,2R,3S,5R)-5-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-3-[2-(2-aminoquinolin-7-yl)ethyl]-3-ethenylcyclopentane-1,2-diol;(1S,2R,3S,5R)-5-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-3-[2-(2-aminoquinolin-7-yl)ethyl]-3-ethynylcyclopentane-1,2-diol;pentyl N-[7-[2-[(1S,2R,3S,4S)-4-(4-amino-5-fluoropyrrolo[1,2-b]pyridazin-7-yl)-2,3-dihydroxy-1-methylcyclopentyl]ethyl]quinolin-2-yl]carbamate?
The InChIKey is ULCOKOIEWJZVFF-GPUATJINSA-N. The full InChI is InChI=1S/C30H36FN5O4.C25H26BrN5O2.C25H24BrN5O2.C25H27N5O2.C25H25N5O2.C24H25BrFN5O2.C24H24ClF2N5O2.C24H26FN5O2/c1-3-4-5-14-40-29(39)35-25-9-8-19-7-6-18(15-23(19)34-25)10-12-30(2)17-20(27(37)28(30)38)24-16-21(31)26-22(32)11-13-33-36(24)26;2*1-2-25(8-5-14-3-4-15-12-17(26)23(28)30-19(15)11-14)13-20(21(32)22(25)33)31-10-7-16-18(27)6-9-29-24(16)31;2*1-2-25(10-7-15-3-4-16-5-6-21(27)29-19(16)13-15)14-20(22(31)23(25)32)30-12-9-17-18(26)8-11-28-24(17)30;1-24(6-4-12-2-3-13-9-15(25)23(28)30-18(13)8-12)11-14(21(32)22(24)33)19-10-16(26)20-17(27)5-7-29-31(19)20;1-24(4-2-11-6-15(26)12-8-14(25)23(29)31-18(12)7-11)10-13(21(33)22(24)34)19-9-16(27)20-17(28)3-5-30-32(19)20;1-24(8-6-13-2-3-14-4-5-20(27)29-18(14)10-13)12-15(22(31)23(24)32)19-11-16(25)21-17(26)7-9-28-30(19)21/h6-9,11,13,15-16,20,27-28,37-38H,3-5,10,12,14,17,32H2,1-2H3,(H,34,35,39);2-4,6-7,9-12,20-22,32-33H,1,5,8,13H2,(H2,27,29)(H2,28,30);1,3-4,6-7,9-12,20-22,32-33H,5,8,13H2,(H2,27,29)(H2,28,30);2-6,8-9,11-13,20,22-23,31-32H,1,7,10,14H2,(H2,26,28)(H2,27,29);1,3-6,8-9,11-13,20,22-23,31-32H,7,10,14H2,(H2,26,28)(H2,27,29);2-3,5,7-10,14,21-22,32-33H,4,6,11,27H2,1H3,(H2,28,30);3,5-9,13,21-22,33-34H,2,4,10,28H2,1H3,(H2,29,31);2-5,7,9-11,15,22-23,31-32H,6,8,12,26H2,1H3,(H2,27,29)/t20-,27-,28-,30-;2*20-,21+,22+,25+;2*20-,22+,23+,25+;14-,21-,22-,24-;13-,21-,22-,24-;15-,22-,23-,24-/m01111000/s1.
What are the key properties of (1S,2R,3S,5S)-3-[2-(2-amino-3-bromoquinolin-7-yl)ethyl]-5-(4-amino-5-fluoropyrrolo[1,2-b]pyridazin-7-yl)-3-methylcyclopentane-1,2-diol;(1S,2R,3S,5R)-3-[2-(2-amino-3-bromoquinolin-7-yl)ethyl]-5-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-3-ethenylcyclopentane-1,2-diol;(1S,2R,3S,5R)-3-[2-(2-amino-3-bromoquinolin-7-yl)ethyl]-5-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-3-ethynylcyclopentane-1,2-diol;(1S,2R,3S,5S)-3-[2-(2-amino-3-chloro-5-fluoroquinolin-7-yl)ethyl]-5-(4-amino-5-fluoropyrrolo[1,2-b]pyridazin-7-yl)-3-methylcyclopentane-1,2-diol;(1S,2R,3S,5S)-5-(4-amino-5-fluoropyrrolo[1,2-b]pyridazin-7-yl)-3-[2-(2-aminoquinolin-7-yl)ethyl]-3-methylcyclopentane-1,2-diol;(1S,2R,3S,5R)-5-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-3-[2-(2-aminoquinolin-7-yl)ethyl]-3-ethenylcyclopentane-1,2-diol;(1S,2R,3S,5R)-5-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-3-[2-(2-aminoquinolin-7-yl)ethyl]-3-ethynylcyclopentane-1,2-diol;pentyl N-[7-[2-[(1S,2R,3S,4S)-4-(4-amino-5-fluoropyrrolo[1,2-b]pyridazin-7-yl)-2,3-dihydroxy-1-methylcyclopentyl]ethyl]quinolin-2-yl]carbamate?
(1S,2R,3S,5S)-3-[2-(2-amino-3-bromoquinolin-7-yl)ethyl]-5-(4-amino-5-fluoropyrrolo[1,2-b]pyridazin-7-yl)-3-methylcyclopentane-1,2-diol;(1S,2R,3S,5R)-3-[2-(2-amino-3-bromoquinolin-7-yl)ethyl]-5-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-3-ethenylcyclopentane-1,2-diol;(1S,2R,3S,5R)-3-[2-(2-amino-3-bromoquinolin-7-yl)ethyl]-5-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-3-ethynylcyclopentane-1,2-diol;(1S,2R,3S,5S)-3-[2-(2-amino-3-chloro-5-fluoroquinolin-7-yl)ethyl]-5-(4-amino-5-fluoropyrrolo[1,2-b]pyridazin-7-yl)-3-methylcyclopentane-1,2-diol;(1S,2R,3S,5S)-5-(4-amino-5-fluoropyrrolo[1,2-b]pyridazin-7-yl)-3-[2-(2-aminoquinolin-7-yl)ethyl]-3-methylcyclopentane-1,2-diol;(1S,2R,3S,5R)-5-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-3-[2-(2-aminoquinolin-7-yl)ethyl]-3-ethenylcyclopentane-1,2-diol;(1S,2R,3S,5R)-5-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-3-[2-(2-aminoquinolin-7-yl)ethyl]-3-ethynylcyclopentane-1,2-diol;pentyl N-[7-[2-[(1S,2R,3S,4S)-4-(4-amino-5-fluoropyrrolo[1,2-b]pyridazin-7-yl)-2,3-dihydroxy-1-methylcyclopentyl]ethyl]quinolin-2-yl]carbamate has a molecular weight of 3859.34 g/mol, XLogP of 29.15, 39 rotatable bonds, 32 hydrogen bond donors, and 57 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3S,5S)-3-[2-(2-amino-3-bromoquinolin-7-yl)ethyl]-5-(4-amino-5-fluoropyrrolo[1,2-b]pyridazin-7-yl)-3-methylcyclopentane-1,2-diol;(1S,2R,3S,5R)-3-[2-(2-amino-3-bromoquinolin-7-yl)ethyl]-5-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-3-ethenylcyclopentane-1,2-diol;(1S,2R,3S,5R)-3-[2-(2-amino-3-bromoquinolin-7-yl)ethyl]-5-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-3-ethynylcyclopentane-1,2-diol;(1S,2R,3S,5S)-3-[2-(2-amino-3-chloro-5-fluoroquinolin-7-yl)ethyl]-5-(4-amino-5-fluoropyrrolo[1,2-b]pyridazin-7-yl)-3-methylcyclopentane-1,2-diol;(1S,2R,3S,5S)-5-(4-amino-5-fluoropyrrolo[1,2-b]pyridazin-7-yl)-3-[2-(2-aminoquinolin-7-yl)ethyl]-3-methylcyclopentane-1,2-diol;(1S,2R,3S,5R)-5-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-3-[2-(2-aminoquinolin-7-yl)ethyl]-3-ethenylcyclopentane-1,2-diol;(1S,2R,3S,5R)-5-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-3-[2-(2-aminoquinolin-7-yl)ethyl]-3-ethynylcyclopentane-1,2-diol;pentyl N-[7-[2-[(1S,2R,3S,4S)-4-(4-amino-5-fluoropyrrolo[1,2-b]pyridazin-7-yl)-2,3-dihydroxy-1-methylcyclopentyl]ethyl]quinolin-2-yl]carbamate is sourced from PubChem (CID 165076800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).