[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-(1,1-difluoroethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone;[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-6-fluoro-1-methylbenzimidazol-5-yl]methanone;[(2S,5R)-5-amino-2-methylpiperidin-1-yl]-[7-methoxy-2-[1-(2-methoxyethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazol-5-yl]methanone;[(3R)-3-aminopiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-methylpyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone;[(3R)-3-aminopiperidin-1-yl]-[2-[6-methoxy-1-(2-methoxyethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazol-5-yl]methanone

C133H153F3N30O11 — CID 159386455

IUPAC[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-(1,1-difluoroethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone;[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-6-fluoro-1-methylbenzimidazol-5-yl]methanone;[(2S,5R)-5-amino-2-methylpiperidin-1-yl]-[7-methoxy-2-[1-(2-methoxyethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazol-5-yl]methanone;[(3R)-3-aminopiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-methylpyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone;[(3R)-3-aminopiperidin-1-yl]-[2-[6-methoxy-1-(2-methoxyethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazol-5-yl]methanone
SMILESCOCCn1c(-c2nc3cc(C(=O)N4CCC[C@@H](N)C4)ccc3n2C)cc2ccc(OC)nc21.COCCn1c(-c2nc3cc(C(=O)N4C[C@H](N)CC[C@@H]4C)cc(OC)c3n2C)cc2cccnc21.COc1cc(C(=O)N2CCC[C@@H](N)C2)cc2nc(-c3cc4ccc(C)nc4n3CC3CC3)n(C)c12.COc1cc(C(=O)N2C[C@H]3CC[C@@H]2[C@@H]3N)cc2nc(-c3cc4ccc(C(C)(F)F)nc4n3CC3CC3)n(C)c12.Cn1c(-c2cc3cccnc3n2CC2CC2)nc2cc(C(=O)N3C[C@H]4CC[C@@H]3[C@@H]4N)c(F)cc21
InChIInChI=1S/C29H32F2N6O2.C27H32N6O2.C26H27FN6O.C26H32N6O3.C25H30N6O3/c1-29(30,31)23-9-7-16-11-21(36(26(16)34-23)13-15-4-5-15)27-33-19-10-18(12-22(39-3)25(19)35(27)2)28(38)37-14-17-6-8-20(37)24(17)32;1-16-6-9-18-12-22(33(25(18)29-16)14-17-7-8-17)26-30-21-11-19(13-23(35-3)24(21)31(26)2)27(34)32-10-4-5-20(28)15-32;1-31-21-11-18(27)17(26(34)33-13-16-6-7-20(33)23(16)28)10-19(21)30-25(31)22-9-15-3-2-8-29-24(15)32(22)12-14-4-5-14;1-16-7-8-19(27)15-32(16)26(33)18-12-20-23(22(14-18)35-4)30(2)25(29-20)21-13-17-6-5-9-28-24(17)31(21)10-11-34-3;1-29-20-8-6-17(25(32)30-10-4-5-18(26)15-30)13-19(20)27-24(29)21-14-16-7-9-22(34-3)28-23(16)31(21)11-12-33-2/h7,9-12,15,17,20,24H,4-6,8,13-14,32H2,1-3H3;6,9,11-13,17,20H,4-5,7-8,10,14-15,28H2,1-3H3;2-3,8-11,14,16,20,23H,4-7,12-13,28H2,1H3;5-6,9,12-14,16,19H,7-8,10-11,15,27H2,1-4H3;6-9,13-14,18H,4-5,10-12,15,26H2,1-3H3/t17-,20-,24-;20-;16-,20-,23-;16-,19+;18-/m11101/s1
InChIKeyLLOCNIMHDBRVAE-VJKXILHESA-N
MW2404.88 g/mol
LogP18.27
Rot. Bonds27

About [(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-(1,1-difluoroethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone;[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-6-fluoro-1-methylbenzimidazol-5-yl]methanone;[(2S,5R)-5-amino-2-methylpiperidin-1-yl]-[7-methoxy-2-[1-(2-methoxyethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazol-5-yl]methanone;[(3R)-3-aminopiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-methylpyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone;[(3R)-3-aminopiperidin-1-yl]-[2-[6-methoxy-1-(2-methoxyethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazol-5-yl]methanone

[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-(1,1-difluoroethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone;[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-6-fluoro-1-methylbenzimidazol-5-yl]methanone;[(2S,5R)-5-amino-2-methylpiperidin-1-yl]-[7-methoxy-2-[1-(2-methoxyethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazol-5-yl]methanone;[(3R)-3-aminopiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-methylpyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone;[(3R)-3-aminopiperidin-1-yl]-[2-[6-methoxy-1-(2-methoxyethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazol-5-yl]methanone (PubChem CID 159386455) has the molecular formula C133H153F3N30O11 and a molecular weight of 2404.88 g/mol. Its IUPAC name is [(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-(1,1-difluoroethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone;[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-6-fluoro-1-methylbenzimidazol-5-yl]methanone;[(2S,5R)-5-amino-2-methylpiperidin-1-yl]-[7-methoxy-2-[1-(2-methoxyethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazol-5-yl]methanone;[(3R)-3-aminopiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-methylpyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone;[(3R)-3-aminopiperidin-1-yl]-[2-[6-methoxy-1-(2-methoxyethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazol-5-yl]methanone.

Molecular Properties

Compound Name[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-(1,1-difluoroethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone;[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-6-fluoro-1-methylbenzimidazol-5-yl]methanone;[(2S,5R)-5-amino-2-methylpiperidin-1-yl]-[7-methoxy-2-[1-(2-methoxyethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazol-5-yl]methanone;[(3R)-3-aminopiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-methylpyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone;[(3R)-3-aminopiperidin-1-yl]-[2-[6-methoxy-1-(2-methoxyethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazol-5-yl]methanone
PubChem CID159386455
Molecular FormulaC133H153F3N30O11
Molecular Weight2404.88 g/mol
Exact Mass2403.23
IUPAC Name[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-(1,1-difluoroethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone;[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-6-fluoro-1-methylbenzimidazol-5-yl]methanone;[(2S,5R)-5-amino-2-methylpiperidin-1-yl]-[7-methoxy-2-[1-(2-methoxyethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazol-5-yl]methanone;[(3R)-3-aminopiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-methylpyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone;[(3R)-3-aminopiperidin-1-yl]-[2-[6-methoxy-1-(2-methoxyethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazol-5-yl]methanone
SMILESCOCCn1c(-c2nc3cc(C(=O)N4CCC[C@@H](N)C4)ccc3n2C)cc2ccc(OC)nc21.COCCn1c(-c2nc3cc(C(=O)N4C[C@H](N)CC[C@@H]4C)cc(OC)c3n2C)cc2cccnc21.COc1cc(C(=O)N2CCC[C@@H](N)C2)cc2nc(-c3cc4ccc(C)nc4n3CC3CC3)n(C)c12.COc1cc(C(=O)N2C[C@H]3CC[C@@H]2[C@@H]3N)cc2nc(-c3cc4ccc(C(C)(F)F)nc4n3CC3CC3)n(C)c12.Cn1c(-c2cc3cccnc3n2CC2CC2)nc2cc(C(=O)N3C[C@H]4CC[C@@H]3[C@@H]4N)c(F)cc21
InChIInChI=1S/C29H32F2N6O2.C27H32N6O2.C26H27FN6O.C26H32N6O3.C25H30N6O3/c1-29(30,31)23-9-7-16-11-21(36(26(16)34-23)13-15-4-5-15)27-33-19-10-18(12-22(39-3)25(19)35(27)2)28(38)37-14-17-6-8-20(37)24(17)32;1-16-6-9-18-12-22(33(25(18)29-16)14-17-7-8-17)26-30-21-11-19(13-23(35-3)24(21)31(26)2)27(34)32-10-4-5-20(28)15-32;1-31-21-11-18(27)17(26(34)33-13-16-6-7-20(33)23(16)28)10-19(21)30-25(31)22-9-15-3-2-8-29-24(15)32(22)12-14-4-5-14;1-16-7-8-19(27)15-32(16)26(33)18-12-20-23(22(14-18)35-4)30(2)25(29-20)21-13-17-6-5-9-28-24(17)31(21)10-11-34-3;1-29-20-8-6-17(25(32)30-10-4-5-18(26)15-30)13-19(20)27-24(29)21-14-16-7-9-22(34-3)28-23(16)31(21)11-12-33-2/h7,9-12,15,17,20,24H,4-6,8,13-14,32H2,1-3H3;6,9,11-13,17,20H,4-5,7-8,10,14-15,28H2,1-3H3;2-3,8-11,14,16,20,23H,4-7,12-13,28H2,1H3;5-6,9,12-14,16,19H,7-8,10-11,15,27H2,1-4H3;6-9,13-14,18H,4-5,10-12,15,26H2,1-3H3/t17-,20-,24-;20-;16-,20-,23-;16-,19+;18-/m11101/s1
InChIKeyLLOCNIMHDBRVAE-VJKXILHESA-N
XLogP18.27
TPSA465.23 Ų
H-Bond Donors5
H-Bond Acceptors36
Rotatable Bonds27
Heavy Atoms177
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002404.88
LogP ≤ 518.27
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1036

Analyze [(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-(1,1-difluoroethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone;[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-6-fluoro-1-methylbenzimidazol-5-yl]methanone;[(2S,5R)-5-amino-2-methylpiperidin-1-yl]-[7-methoxy-2-[1-(2-methoxyethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazol-5-yl]methanone;[(3R)-3-aminopiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-methylpyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone;[(3R)-3-aminopiperidin-1-yl]-[2-[6-methoxy-1-(2-methoxyethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazol-5-yl]methanone with MolForge

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Related Compounds

(5R)-14-[5-[(1S,4R,5R)-4-amino-2-azabicyclo[3.2.1]octane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-6,6-difluoro-2-methyl-3,13,19-triazatetracyclo[11.5.2.05,7.016,20]icosa-1(19),14,16(20),17-tetraen-4-one
CID 166630340
[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[2-(cyclopropylmethyl)-6-fluoro-3-pyridinyl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone
CID 130366883
[(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-(1,1-difluoroethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone
CID 134481925
[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-[(6-fluoro-3-pyridinyl)oxy]indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone
CID 156705257
US11878965, Example 238
CID 164554241
N-[5-[2-[5-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-4-ethyl-2-pyridinyl]acetamide
CID 166493222
2'-{5-[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methyl-1H-1,3-benzodiazol-2-yl}-1'-(cyclopropylmethyl)-3,3-difluoro-2,3-dihydro-1H,1'H-[5,6'-biindole]-2-one
CID 166493227
methyl N-[4-(2-{5-[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methyl-1H-1,3-benzodiazol-2-yl}-1-(cyclopropylmethyl)-1H-pyrrolo[2,3-b]pyridin-6-yl)-2-fluorophenyl]carbamate
CID 166493230
5-(2-{5-[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methyl-1H-1,3-benzodiazol-2-yl}-1-(cyclopropylmethyl)-1H-indol-6-yl)-2-fluorophenol
CID 166493245
6-[2-[5-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-8-fluoro-3,4-dihydro-1H-quinolin-2-one
CID 166493257
methyl 4-[2-[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-2,6-difluorobenzoate
CID 166493263
5-(2-{5-[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methyl-1H-1,3-benzodiazol-2-yl}-1-(cyclopropylmethyl)-1H-pyrrolo[2,3-b]pyridin-6-yl)-2,4-difluorophenol
CID 166493271

Frequently Asked Questions

What is the IUPAC name of [(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-(1,1-difluoroethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone;[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-6-fluoro-1-methylbenzimidazol-5-yl]methanone;[(2S,5R)-5-amino-2-methylpiperidin-1-yl]-[7-methoxy-2-[1-(2-methoxyethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazol-5-yl]methanone;[(3R)-3-aminopiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-methylpyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone;[(3R)-3-aminopiperidin-1-yl]-[2-[6-methoxy-1-(2-methoxyethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazol-5-yl]methanone?
The IUPAC name of [(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-(1,1-difluoroethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone;[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-6-fluoro-1-methylbenzimidazol-5-yl]methanone;[(2S,5R)-5-amino-2-methylpiperidin-1-yl]-[7-methoxy-2-[1-(2-methoxyethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazol-5-yl]methanone;[(3R)-3-aminopiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-methylpyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone;[(3R)-3-aminopiperidin-1-yl]-[2-[6-methoxy-1-(2-methoxyethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazol-5-yl]methanone (CID 159386455) is [(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-(1,1-difluoroethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone;[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-6-fluoro-1-methylbenzimidazol-5-yl]methanone;[(2S,5R)-5-amino-2-methylpiperidin-1-yl]-[7-methoxy-2-[1-(2-methoxyethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazol-5-yl]methanone;[(3R)-3-aminopiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-methylpyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone;[(3R)-3-aminopiperidin-1-yl]-[2-[6-methoxy-1-(2-methoxyethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazol-5-yl]methanone.
What is the SMILES notation for [(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-(1,1-difluoroethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone;[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-6-fluoro-1-methylbenzimidazol-5-yl]methanone;[(2S,5R)-5-amino-2-methylpiperidin-1-yl]-[7-methoxy-2-[1-(2-methoxyethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazol-5-yl]methanone;[(3R)-3-aminopiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-methylpyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone;[(3R)-3-aminopiperidin-1-yl]-[2-[6-methoxy-1-(2-methoxyethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazol-5-yl]methanone?
The canonical SMILES for [(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-(1,1-difluoroethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone;[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-6-fluoro-1-methylbenzimidazol-5-yl]methanone;[(2S,5R)-5-amino-2-methylpiperidin-1-yl]-[7-methoxy-2-[1-(2-methoxyethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazol-5-yl]methanone;[(3R)-3-aminopiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-methylpyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone;[(3R)-3-aminopiperidin-1-yl]-[2-[6-methoxy-1-(2-methoxyethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazol-5-yl]methanone is COCCn1c(-c2nc3cc(C(=O)N4CCC[C@@H](N)C4)ccc3n2C)cc2ccc(OC)nc21.COCCn1c(-c2nc3cc(C(=O)N4C[C@H](N)CC[C@@H]4C)cc(OC)c3n2C)cc2cccnc21.COc1cc(C(=O)N2CCC[C@@H](N)C2)cc2nc(-c3cc4ccc(C)nc4n3CC3CC3)n(C)c12.COc1cc(C(=O)N2C[C@H]3CC[C@@H]2[C@@H]3N)cc2nc(-c3cc4ccc(C(C)(F)F)nc4n3CC3CC3)n(C)c12.Cn1c(-c2cc3cccnc3n2CC2CC2)nc2cc(C(=O)N3C[C@H]4CC[C@@H]3[C@@H]4N)c(F)cc21.
What is the InChIKey of [(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-(1,1-difluoroethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone;[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-6-fluoro-1-methylbenzimidazol-5-yl]methanone;[(2S,5R)-5-amino-2-methylpiperidin-1-yl]-[7-methoxy-2-[1-(2-methoxyethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazol-5-yl]methanone;[(3R)-3-aminopiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-methylpyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone;[(3R)-3-aminopiperidin-1-yl]-[2-[6-methoxy-1-(2-methoxyethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazol-5-yl]methanone?
The InChIKey is LLOCNIMHDBRVAE-VJKXILHESA-N. The full InChI is InChI=1S/C29H32F2N6O2.C27H32N6O2.C26H27FN6O.C26H32N6O3.C25H30N6O3/c1-29(30,31)23-9-7-16-11-21(36(26(16)34-23)13-15-4-5-15)27-33-19-10-18(12-22(39-3)25(19)35(27)2)28(38)37-14-17-6-8-20(37)24(17)32;1-16-6-9-18-12-22(33(25(18)29-16)14-17-7-8-17)26-30-21-11-19(13-23(35-3)24(21)31(26)2)27(34)32-10-4-5-20(28)15-32;1-31-21-11-18(27)17(26(34)33-13-16-6-7-20(33)23(16)28)10-19(21)30-25(31)22-9-15-3-2-8-29-24(15)32(22)12-14-4-5-14;1-16-7-8-19(27)15-32(16)26(33)18-12-20-23(22(14-18)35-4)30(2)25(29-20)21-13-17-6-5-9-28-24(17)31(21)10-11-34-3;1-29-20-8-6-17(25(32)30-10-4-5-18(26)15-30)13-19(20)27-24(29)21-14-16-7-9-22(34-3)28-23(16)31(21)11-12-33-2/h7,9-12,15,17,20,24H,4-6,8,13-14,32H2,1-3H3;6,9,11-13,17,20H,4-5,7-8,10,14-15,28H2,1-3H3;2-3,8-11,14,16,20,23H,4-7,12-13,28H2,1H3;5-6,9,12-14,16,19H,7-8,10-11,15,27H2,1-4H3;6-9,13-14,18H,4-5,10-12,15,26H2,1-3H3/t17-,20-,24-;20-;16-,20-,23-;16-,19+;18-/m11101/s1.
What are the key properties of [(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-(1,1-difluoroethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone;[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-6-fluoro-1-methylbenzimidazol-5-yl]methanone;[(2S,5R)-5-amino-2-methylpiperidin-1-yl]-[7-methoxy-2-[1-(2-methoxyethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazol-5-yl]methanone;[(3R)-3-aminopiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-methylpyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone;[(3R)-3-aminopiperidin-1-yl]-[2-[6-methoxy-1-(2-methoxyethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazol-5-yl]methanone?
[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-(1,1-difluoroethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone;[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-6-fluoro-1-methylbenzimidazol-5-yl]methanone;[(2S,5R)-5-amino-2-methylpiperidin-1-yl]-[7-methoxy-2-[1-(2-methoxyethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazol-5-yl]methanone;[(3R)-3-aminopiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-methylpyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone;[(3R)-3-aminopiperidin-1-yl]-[2-[6-methoxy-1-(2-methoxyethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazol-5-yl]methanone has a molecular weight of 2404.88 g/mol, XLogP of 18.27, 27 rotatable bonds, 5 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-(1,1-difluoroethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone;[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-6-fluoro-1-methylbenzimidazol-5-yl]methanone;[(2S,5R)-5-amino-2-methylpiperidin-1-yl]-[7-methoxy-2-[1-(2-methoxyethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazol-5-yl]methanone;[(3R)-3-aminopiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-methylpyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone;[(3R)-3-aminopiperidin-1-yl]-[2-[6-methoxy-1-(2-methoxyethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazol-5-yl]methanone is sourced from PubChem (CID 159386455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).