butan-1-ol;tert-butyl N-[(2S)-2-[4-fluoro-2-[[[(1R,2S)-2-hydroxycyclopentyl]amino]methyl]phenoxy]propyl]carbamate;carbanide;deuterio(fluoro)methane;ethyl 6-bromo-5-chloropyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 6-bromo-5-[[5-fluoro-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]oxyphenyl]methyl-[(1R,2S)-2-hydroxycyclopentyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl (11S,15R)-16-[[5-fluoro-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]oxyphenyl]methyl]-10-oxa-2,6,7,16-tetrazatetracyclo[7.7.0.03,7.011,15]hexadeca-1,3,5,8-tetraene-4-carboxylate;(3S,7R,17S)-12-fluoro-17-methyl-2,16-dioxa-8,19,23,24,26-pentazahexacyclo[22.3.1.03,7.08,27.010,15.021,25]octacosa-1(28),10(15),11,13,21(25),22,26-heptaen-20-one

C115H149Br2ClF5N20O22- — CID 159503716

IUPACbutan-1-ol;tert-butyl N-[(2S)-2-[4-fluoro-2-[[[(1R,2S)-2-hydroxycyclopentyl]amino]methyl]phenoxy]propyl]carbamate;carbanide;deuterio(fluoro)methane;ethyl 6-bromo-5-chloropyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 6-bromo-5-[[5-fluoro-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]oxyphenyl]methyl-[(1R,2S)-2-hydroxycyclopentyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl (11S,15R)-16-[[5-fluoro-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]oxyphenyl]methyl]-10-oxa-2,6,7,16-tetrazatetracyclo[7.7.0.03,7.011,15]hexadeca-1,3,5,8-tetraene-4-carboxylate;(3S,7R,17S)-12-fluoro-17-methyl-2,16-dioxa-8,19,23,24,26-pentazahexacyclo[22.3.1.03,7.08,27.010,15.021,25]octacosa-1(28),10(15),11,13,21(25),22,26-heptaen-20-one
SMILESCCCCO.CCOC(=O)c1cnn2cc(Br)c(Cl)nc12.CCOC(=O)c1cnn2cc(Br)c(N(Cc3cc(F)ccc3O[C@@H](C)CNC(=O)OC(C)(C)C)[C@@H]3CCC[C@@H]3O)nc12.CCOC(=O)c1cnn2cc3c(nc12)N(Cc1cc(F)ccc1O[C@@H](C)CNC(=O)OC(C)(C)C)[C@@H]1CCC[C@@H]1O3.C[C@@H](CNC(=O)OC(C)(C)C)Oc1ccc(F)cc1CN[C@@H]1CCC[C@@H]1O.C[C@H]1CNC(=O)c2cnn3cc4c(nc23)N(Cc2cc(F)ccc2O1)[C@@H]1CCC[C@@H]1O4.[2H]CF.[CH3-]
InChIInChI=1S/C29H37BrFN5O6.C29H36FN5O6.C22H22FN5O3.C20H31FN2O4.C9H7BrClN3O2.C4H10O.CH3F.CH3/c1-6-40-27(38)20-14-33-36-16-21(30)26(34-25(20)36)35(22-8-7-9-23(22)37)15-18-12-19(31)10-11-24(18)41-17(2)13-32-28(39)42-29(3,4)5;1-6-38-27(36)20-14-32-35-16-24-26(33-25(20)35)34(21-8-7-9-23(21)40-24)15-18-12-19(30)10-11-22(18)39-17(2)13-31-28(37)41-29(3,4)5;1-12-8-24-22(29)15-9-25-28-11-19-21(26-20(15)28)27(16-3-2-4-18(16)31-19)10-13-7-14(23)5-6-17(13)30-12;1-13(11-23-19(25)27-20(2,3)4)26-18-9-8-15(21)10-14(18)12-22-16-6-5-7-17(16)24;1-2-16-9(15)5-3-12-14-4-6(10)7(11)13-8(5)14;1-2-3-4-5;1-2;/h10-12,14,16-17,22-23,37H,6-9,13,15H2,1-5H3,(H,32,39);10-12,14,16-17,21,23H,6-9,13,15H2,1-5H3,(H,31,37);5-7,9,11-12,16,18H,2-4,8,10H2,1H3,(H,24,29);8-10,13,16-17,22,24H,5-7,11-12H2,1-4H3,(H,23,25);3-4H,2H2,1H3;5H,2-4H2,1H3;1H3;1H3/q;;;;;;;-1/t17-,22+,23-;17-,21+,23-;12-,16+,18-;13-,16+,17-;;;;/m0000..../s1/i;;;;;;1D;
InChIKeyLZSFULMBYSATNU-ARFHLESXSA-N
MW2454.83 g/mol
LogP19.63
Rot. Bonds29

About butan-1-ol;tert-butyl N-[(2S)-2-[4-fluoro-2-[[[(1R,2S)-2-hydroxycyclopentyl]amino]methyl]phenoxy]propyl]carbamate;carbanide;deuterio(fluoro)methane;ethyl 6-bromo-5-chloropyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 6-bromo-5-[[5-fluoro-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]oxyphenyl]methyl-[(1R,2S)-2-hydroxycyclopentyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl (11S,15R)-16-[[5-fluoro-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]oxyphenyl]methyl]-10-oxa-2,6,7,16-tetrazatetracyclo[7.7.0.03,7.011,15]hexadeca-1,3,5,8-tetraene-4-carboxylate;(3S,7R,17S)-12-fluoro-17-methyl-2,16-dioxa-8,19,23,24,26-pentazahexacyclo[22.3.1.03,7.08,27.010,15.021,25]octacosa-1(28),10(15),11,13,21(25),22,26-heptaen-20-one

butan-1-ol;tert-butyl N-[(2S)-2-[4-fluoro-2-[[[(1R,2S)-2-hydroxycyclopentyl]amino]methyl]phenoxy]propyl]carbamate;carbanide;deuterio(fluoro)methane;ethyl 6-bromo-5-chloropyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 6-bromo-5-[[5-fluoro-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]oxyphenyl]methyl-[(1R,2S)-2-hydroxycyclopentyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl (11S,15R)-16-[[5-fluoro-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]oxyphenyl]methyl]-10-oxa-2,6,7,16-tetrazatetracyclo[7.7.0.03,7.011,15]hexadeca-1,3,5,8-tetraene-4-carboxylate;(3S,7R,17S)-12-fluoro-17-methyl-2,16-dioxa-8,19,23,24,26-pentazahexacyclo[22.3.1.03,7.08,27.010,15.021,25]octacosa-1(28),10(15),11,13,21(25),22,26-heptaen-20-one (PubChem CID 159503716) has the molecular formula C115H149Br2ClF5N20O22- and a molecular weight of 2454.83 g/mol. Its IUPAC name is butan-1-ol;tert-butyl N-[(2S)-2-[4-fluoro-2-[[[(1R,2S)-2-hydroxycyclopentyl]amino]methyl]phenoxy]propyl]carbamate;carbanide;deuterio(fluoro)methane;ethyl 6-bromo-5-chloropyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 6-bromo-5-[[5-fluoro-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]oxyphenyl]methyl-[(1R,2S)-2-hydroxycyclopentyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl (11S,15R)-16-[[5-fluoro-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]oxyphenyl]methyl]-10-oxa-2,6,7,16-tetrazatetracyclo[7.7.0.03,7.011,15]hexadeca-1,3,5,8-tetraene-4-carboxylate;(3S,7R,17S)-12-fluoro-17-methyl-2,16-dioxa-8,19,23,24,26-pentazahexacyclo[22.3.1.03,7.08,27.010,15.021,25]octacosa-1(28),10(15),11,13,21(25),22,26-heptaen-20-one.

Molecular Properties

Compound Namebutan-1-ol;tert-butyl N-[(2S)-2-[4-fluoro-2-[[[(1R,2S)-2-hydroxycyclopentyl]amino]methyl]phenoxy]propyl]carbamate;carbanide;deuterio(fluoro)methane;ethyl 6-bromo-5-chloropyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 6-bromo-5-[[5-fluoro-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]oxyphenyl]methyl-[(1R,2S)-2-hydroxycyclopentyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl (11S,15R)-16-[[5-fluoro-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]oxyphenyl]methyl]-10-oxa-2,6,7,16-tetrazatetracyclo[7.7.0.03,7.011,15]hexadeca-1,3,5,8-tetraene-4-carboxylate;(3S,7R,17S)-12-fluoro-17-methyl-2,16-dioxa-8,19,23,24,26-pentazahexacyclo[22.3.1.03,7.08,27.010,15.021,25]octacosa-1(28),10(15),11,13,21(25),22,26-heptaen-20-one
PubChem CID159503716
Molecular FormulaC115H149Br2ClF5N20O22-
Molecular Weight2454.83 g/mol
Exact Mass2450.92
IUPAC Namebutan-1-ol;tert-butyl N-[(2S)-2-[4-fluoro-2-[[[(1R,2S)-2-hydroxycyclopentyl]amino]methyl]phenoxy]propyl]carbamate;carbanide;deuterio(fluoro)methane;ethyl 6-bromo-5-chloropyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 6-bromo-5-[[5-fluoro-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]oxyphenyl]methyl-[(1R,2S)-2-hydroxycyclopentyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl (11S,15R)-16-[[5-fluoro-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]oxyphenyl]methyl]-10-oxa-2,6,7,16-tetrazatetracyclo[7.7.0.03,7.011,15]hexadeca-1,3,5,8-tetraene-4-carboxylate;(3S,7R,17S)-12-fluoro-17-methyl-2,16-dioxa-8,19,23,24,26-pentazahexacyclo[22.3.1.03,7.08,27.010,15.021,25]octacosa-1(28),10(15),11,13,21(25),22,26-heptaen-20-one
SMILESCCCCO.CCOC(=O)c1cnn2cc(Br)c(Cl)nc12.CCOC(=O)c1cnn2cc(Br)c(N(Cc3cc(F)ccc3O[C@@H](C)CNC(=O)OC(C)(C)C)[C@@H]3CCC[C@@H]3O)nc12.CCOC(=O)c1cnn2cc3c(nc12)N(Cc1cc(F)ccc1O[C@@H](C)CNC(=O)OC(C)(C)C)[C@@H]1CCC[C@@H]1O3.C[C@@H](CNC(=O)OC(C)(C)C)Oc1ccc(F)cc1CN[C@@H]1CCC[C@@H]1O.C[C@H]1CNC(=O)c2cnn3cc4c(nc23)N(Cc2cc(F)ccc2O1)[C@@H]1CCC[C@@H]1O4.[2H]CF.[CH3-]
InChIInChI=1S/C29H37BrFN5O6.C29H36FN5O6.C22H22FN5O3.C20H31FN2O4.C9H7BrClN3O2.C4H10O.CH3F.CH3/c1-6-40-27(38)20-14-33-36-16-21(30)26(34-25(20)36)35(22-8-7-9-23(22)37)15-18-12-19(31)10-11-24(18)41-17(2)13-32-28(39)42-29(3,4)5;1-6-38-27(36)20-14-32-35-16-24-26(33-25(20)35)34(21-8-7-9-23(21)40-24)15-18-12-19(30)10-11-22(18)39-17(2)13-31-28(37)41-29(3,4)5;1-12-8-24-22(29)15-9-25-28-11-19-21(26-20(15)28)27(16-3-2-4-18(16)31-19)10-13-7-14(23)5-6-17(13)30-12;1-13(11-23-19(25)27-20(2,3)4)26-18-9-8-15(21)10-14(18)12-22-16-6-5-7-17(16)24;1-2-16-9(15)5-3-12-14-4-6(10)7(11)13-8(5)14;1-2-3-4-5;1-2;/h10-12,14,16-17,22-23,37H,6-9,13,15H2,1-5H3,(H,32,39);10-12,14,16-17,21,23H,6-9,13,15H2,1-5H3,(H,31,37);5-7,9,11-12,16,18H,2-4,8,10H2,1H3,(H,24,29);8-10,13,16-17,22,24H,5-7,11-12H2,1-4H3,(H,23,25);3-4H,2H2,1H3;5H,2-4H2,1H3;1H3;1H3/q;;;;;;;-1/t17-,22+,23-;17-,21+,23-;12-,16+,18-;13-,16+,17-;;;;/m0000..../s1/i;;;;;;1D;
InChIKeyLZSFULMBYSATNU-ARFHLESXSA-N
XLogP19.63
TPSA481.57 Ų
H-Bond Donors8
H-Bond Acceptors38
Rotatable Bonds29
Heavy Atoms165
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002454.83
LogP ≤ 519.63
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1038

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze butan-1-ol;tert-butyl N-[(2S)-2-[4-fluoro-2-[[[(1R,2S)-2-hydroxycyclopentyl]amino]methyl]phenoxy]propyl]carbamate;carbanide;deuterio(fluoro)methane;ethyl 6-bromo-5-chloropyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 6-bromo-5-[[5-fluoro-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]oxyphenyl]methyl-[(1R,2S)-2-hydroxycyclopentyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl (11S,15R)-16-[[5-fluoro-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]oxyphenyl]methyl]-10-oxa-2,6,7,16-tetrazatetracyclo[7.7.0.03,7.011,15]hexadeca-1,3,5,8-tetraene-4-carboxylate;(3S,7R,17S)-12-fluoro-17-methyl-2,16-dioxa-8,19,23,24,26-pentazahexacyclo[22.3.1.03,7.08,27.010,15.021,25]octacosa-1(28),10(15),11,13,21(25),22,26-heptaen-20-one with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of butan-1-ol;tert-butyl N-[(2S)-2-[4-fluoro-2-[[[(1R,2S)-2-hydroxycyclopentyl]amino]methyl]phenoxy]propyl]carbamate;carbanide;deuterio(fluoro)methane;ethyl 6-bromo-5-chloropyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 6-bromo-5-[[5-fluoro-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]oxyphenyl]methyl-[(1R,2S)-2-hydroxycyclopentyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl (11S,15R)-16-[[5-fluoro-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]oxyphenyl]methyl]-10-oxa-2,6,7,16-tetrazatetracyclo[7.7.0.03,7.011,15]hexadeca-1,3,5,8-tetraene-4-carboxylate;(3S,7R,17S)-12-fluoro-17-methyl-2,16-dioxa-8,19,23,24,26-pentazahexacyclo[22.3.1.03,7.08,27.010,15.021,25]octacosa-1(28),10(15),11,13,21(25),22,26-heptaen-20-one?
The IUPAC name of butan-1-ol;tert-butyl N-[(2S)-2-[4-fluoro-2-[[[(1R,2S)-2-hydroxycyclopentyl]amino]methyl]phenoxy]propyl]carbamate;carbanide;deuterio(fluoro)methane;ethyl 6-bromo-5-chloropyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 6-bromo-5-[[5-fluoro-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]oxyphenyl]methyl-[(1R,2S)-2-hydroxycyclopentyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl (11S,15R)-16-[[5-fluoro-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]oxyphenyl]methyl]-10-oxa-2,6,7,16-tetrazatetracyclo[7.7.0.03,7.011,15]hexadeca-1,3,5,8-tetraene-4-carboxylate;(3S,7R,17S)-12-fluoro-17-methyl-2,16-dioxa-8,19,23,24,26-pentazahexacyclo[22.3.1.03,7.08,27.010,15.021,25]octacosa-1(28),10(15),11,13,21(25),22,26-heptaen-20-one (CID 159503716) is butan-1-ol;tert-butyl N-[(2S)-2-[4-fluoro-2-[[[(1R,2S)-2-hydroxycyclopentyl]amino]methyl]phenoxy]propyl]carbamate;carbanide;deuterio(fluoro)methane;ethyl 6-bromo-5-chloropyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 6-bromo-5-[[5-fluoro-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]oxyphenyl]methyl-[(1R,2S)-2-hydroxycyclopentyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl (11S,15R)-16-[[5-fluoro-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]oxyphenyl]methyl]-10-oxa-2,6,7,16-tetrazatetracyclo[7.7.0.03,7.011,15]hexadeca-1,3,5,8-tetraene-4-carboxylate;(3S,7R,17S)-12-fluoro-17-methyl-2,16-dioxa-8,19,23,24,26-pentazahexacyclo[22.3.1.03,7.08,27.010,15.021,25]octacosa-1(28),10(15),11,13,21(25),22,26-heptaen-20-one.
What is the SMILES notation for butan-1-ol;tert-butyl N-[(2S)-2-[4-fluoro-2-[[[(1R,2S)-2-hydroxycyclopentyl]amino]methyl]phenoxy]propyl]carbamate;carbanide;deuterio(fluoro)methane;ethyl 6-bromo-5-chloropyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 6-bromo-5-[[5-fluoro-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]oxyphenyl]methyl-[(1R,2S)-2-hydroxycyclopentyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl (11S,15R)-16-[[5-fluoro-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]oxyphenyl]methyl]-10-oxa-2,6,7,16-tetrazatetracyclo[7.7.0.03,7.011,15]hexadeca-1,3,5,8-tetraene-4-carboxylate;(3S,7R,17S)-12-fluoro-17-methyl-2,16-dioxa-8,19,23,24,26-pentazahexacyclo[22.3.1.03,7.08,27.010,15.021,25]octacosa-1(28),10(15),11,13,21(25),22,26-heptaen-20-one?
The canonical SMILES for butan-1-ol;tert-butyl N-[(2S)-2-[4-fluoro-2-[[[(1R,2S)-2-hydroxycyclopentyl]amino]methyl]phenoxy]propyl]carbamate;carbanide;deuterio(fluoro)methane;ethyl 6-bromo-5-chloropyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 6-bromo-5-[[5-fluoro-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]oxyphenyl]methyl-[(1R,2S)-2-hydroxycyclopentyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl (11S,15R)-16-[[5-fluoro-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]oxyphenyl]methyl]-10-oxa-2,6,7,16-tetrazatetracyclo[7.7.0.03,7.011,15]hexadeca-1,3,5,8-tetraene-4-carboxylate;(3S,7R,17S)-12-fluoro-17-methyl-2,16-dioxa-8,19,23,24,26-pentazahexacyclo[22.3.1.03,7.08,27.010,15.021,25]octacosa-1(28),10(15),11,13,21(25),22,26-heptaen-20-one is CCCCO.CCOC(=O)c1cnn2cc(Br)c(Cl)nc12.CCOC(=O)c1cnn2cc(Br)c(N(Cc3cc(F)ccc3O[C@@H](C)CNC(=O)OC(C)(C)C)[C@@H]3CCC[C@@H]3O)nc12.CCOC(=O)c1cnn2cc3c(nc12)N(Cc1cc(F)ccc1O[C@@H](C)CNC(=O)OC(C)(C)C)[C@@H]1CCC[C@@H]1O3.C[C@@H](CNC(=O)OC(C)(C)C)Oc1ccc(F)cc1CN[C@@H]1CCC[C@@H]1O.C[C@H]1CNC(=O)c2cnn3cc4c(nc23)N(Cc2cc(F)ccc2O1)[C@@H]1CCC[C@@H]1O4.[2H]CF.[CH3-].
What is the InChIKey of butan-1-ol;tert-butyl N-[(2S)-2-[4-fluoro-2-[[[(1R,2S)-2-hydroxycyclopentyl]amino]methyl]phenoxy]propyl]carbamate;carbanide;deuterio(fluoro)methane;ethyl 6-bromo-5-chloropyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 6-bromo-5-[[5-fluoro-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]oxyphenyl]methyl-[(1R,2S)-2-hydroxycyclopentyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl (11S,15R)-16-[[5-fluoro-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]oxyphenyl]methyl]-10-oxa-2,6,7,16-tetrazatetracyclo[7.7.0.03,7.011,15]hexadeca-1,3,5,8-tetraene-4-carboxylate;(3S,7R,17S)-12-fluoro-17-methyl-2,16-dioxa-8,19,23,24,26-pentazahexacyclo[22.3.1.03,7.08,27.010,15.021,25]octacosa-1(28),10(15),11,13,21(25),22,26-heptaen-20-one?
The InChIKey is LZSFULMBYSATNU-ARFHLESXSA-N. The full InChI is InChI=1S/C29H37BrFN5O6.C29H36FN5O6.C22H22FN5O3.C20H31FN2O4.C9H7BrClN3O2.C4H10O.CH3F.CH3/c1-6-40-27(38)20-14-33-36-16-21(30)26(34-25(20)36)35(22-8-7-9-23(22)37)15-18-12-19(31)10-11-24(18)41-17(2)13-32-28(39)42-29(3,4)5;1-6-38-27(36)20-14-32-35-16-24-26(33-25(20)35)34(21-8-7-9-23(21)40-24)15-18-12-19(30)10-11-22(18)39-17(2)13-31-28(37)41-29(3,4)5;1-12-8-24-22(29)15-9-25-28-11-19-21(26-20(15)28)27(16-3-2-4-18(16)31-19)10-13-7-14(23)5-6-17(13)30-12;1-13(11-23-19(25)27-20(2,3)4)26-18-9-8-15(21)10-14(18)12-22-16-6-5-7-17(16)24;1-2-16-9(15)5-3-12-14-4-6(10)7(11)13-8(5)14;1-2-3-4-5;1-2;/h10-12,14,16-17,22-23,37H,6-9,13,15H2,1-5H3,(H,32,39);10-12,14,16-17,21,23H,6-9,13,15H2,1-5H3,(H,31,37);5-7,9,11-12,16,18H,2-4,8,10H2,1H3,(H,24,29);8-10,13,16-17,22,24H,5-7,11-12H2,1-4H3,(H,23,25);3-4H,2H2,1H3;5H,2-4H2,1H3;1H3;1H3/q;;;;;;;-1/t17-,22+,23-;17-,21+,23-;12-,16+,18-;13-,16+,17-;;;;/m0000..../s1/i;;;;;;1D;.
What are the key properties of butan-1-ol;tert-butyl N-[(2S)-2-[4-fluoro-2-[[[(1R,2S)-2-hydroxycyclopentyl]amino]methyl]phenoxy]propyl]carbamate;carbanide;deuterio(fluoro)methane;ethyl 6-bromo-5-chloropyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 6-bromo-5-[[5-fluoro-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]oxyphenyl]methyl-[(1R,2S)-2-hydroxycyclopentyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl (11S,15R)-16-[[5-fluoro-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]oxyphenyl]methyl]-10-oxa-2,6,7,16-tetrazatetracyclo[7.7.0.03,7.011,15]hexadeca-1,3,5,8-tetraene-4-carboxylate;(3S,7R,17S)-12-fluoro-17-methyl-2,16-dioxa-8,19,23,24,26-pentazahexacyclo[22.3.1.03,7.08,27.010,15.021,25]octacosa-1(28),10(15),11,13,21(25),22,26-heptaen-20-one?
butan-1-ol;tert-butyl N-[(2S)-2-[4-fluoro-2-[[[(1R,2S)-2-hydroxycyclopentyl]amino]methyl]phenoxy]propyl]carbamate;carbanide;deuterio(fluoro)methane;ethyl 6-bromo-5-chloropyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 6-bromo-5-[[5-fluoro-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]oxyphenyl]methyl-[(1R,2S)-2-hydroxycyclopentyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl (11S,15R)-16-[[5-fluoro-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]oxyphenyl]methyl]-10-oxa-2,6,7,16-tetrazatetracyclo[7.7.0.03,7.011,15]hexadeca-1,3,5,8-tetraene-4-carboxylate;(3S,7R,17S)-12-fluoro-17-methyl-2,16-dioxa-8,19,23,24,26-pentazahexacyclo[22.3.1.03,7.08,27.010,15.021,25]octacosa-1(28),10(15),11,13,21(25),22,26-heptaen-20-one has a molecular weight of 2454.83 g/mol, XLogP of 19.63, 29 rotatable bonds, 8 hydrogen bond donors, and 38 hydrogen bond acceptors.
Where does this data come from?
All data for butan-1-ol;tert-butyl N-[(2S)-2-[4-fluoro-2-[[[(1R,2S)-2-hydroxycyclopentyl]amino]methyl]phenoxy]propyl]carbamate;carbanide;deuterio(fluoro)methane;ethyl 6-bromo-5-chloropyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 6-bromo-5-[[5-fluoro-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]oxyphenyl]methyl-[(1R,2S)-2-hydroxycyclopentyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl (11S,15R)-16-[[5-fluoro-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]oxyphenyl]methyl]-10-oxa-2,6,7,16-tetrazatetracyclo[7.7.0.03,7.011,15]hexadeca-1,3,5,8-tetraene-4-carboxylate;(3S,7R,17S)-12-fluoro-17-methyl-2,16-dioxa-8,19,23,24,26-pentazahexacyclo[22.3.1.03,7.08,27.010,15.021,25]octacosa-1(28),10(15),11,13,21(25),22,26-heptaen-20-one is sourced from PubChem (CID 159503716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).