N-[(1S)-1-[6-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-2-methyl-1H-imidazo[4,5-b]pyridin-5-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide

C34H28ClF6N9O3S — CID 162530689

IUPACN-[(1S)-1-[6-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-2-methyl-1H-imidazo[4,5-b]pyridin-5-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide
SMILESCc1nc2nc([C@H](Cc3cc(F)cc(F)c3)NC(=O)Cn3nc(C(F)F)c4c3C(F)(F)[C@@H]3C[C@H]43)c(-c3ccc(Cl)c4c(NS(C)(=O)=O)nn(C)c34)cc2[nH]1
InChIInChI=1S/C34H28ClF6N9O3S/c1-13-42-23-11-18(17-4-5-21(35)26-29(17)49(2)47-33(26)48-54(3,52)53)27(45-32(23)43-13)22(8-14-6-15(36)9-16(37)7-14)44-24(51)12-50-30-25(28(46-50)31(38)39)19-10-20(19)34(30,40)41/h4-7,9,11,19-20,22,31H,8,10,12H2,1-3H3,(H,44,51)(H,47,48)(H,42,43,45)/t19-,20+,22-/m0/s1
InChIKeyCHUSCFGRHFBLTQ-VWPQPMDRSA-N
MW792.17 g/mol
LogP6.57
Rot. Bonds10

About N-[(1S)-1-[6-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-2-methyl-1H-imidazo[4,5-b]pyridin-5-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide

N-[(1S)-1-[6-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-2-methyl-1H-imidazo[4,5-b]pyridin-5-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide (PubChem CID 162530689) has the molecular formula C34H28ClF6N9O3S and a molecular weight of 792.17 g/mol. Its IUPAC name is N-[(1S)-1-[6-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-2-methyl-1H-imidazo[4,5-b]pyridin-5-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide.

Molecular Properties

Compound NameN-[(1S)-1-[6-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-2-methyl-1H-imidazo[4,5-b]pyridin-5-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide
PubChem CID162530689
Molecular FormulaC34H28ClF6N9O3S
Molecular Weight792.17 g/mol
Exact Mass791.16
IUPAC NameN-[(1S)-1-[6-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-2-methyl-1H-imidazo[4,5-b]pyridin-5-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide
SMILESCc1nc2nc([C@H](Cc3cc(F)cc(F)c3)NC(=O)Cn3nc(C(F)F)c4c3C(F)(F)[C@@H]3C[C@H]43)c(-c3ccc(Cl)c4c(NS(C)(=O)=O)nn(C)c34)cc2[nH]1
InChIInChI=1S/C34H28ClF6N9O3S/c1-13-42-23-11-18(17-4-5-21(35)26-29(17)49(2)47-33(26)48-54(3,52)53)27(45-32(23)43-13)22(8-14-6-15(36)9-16(37)7-14)44-24(51)12-50-30-25(28(46-50)31(38)39)19-10-20(19)34(30,40)41/h4-7,9,11,19-20,22,31H,8,10,12H2,1-3H3,(H,44,51)(H,47,48)(H,42,43,45)/t19-,20+,22-/m0/s1
InChIKeyCHUSCFGRHFBLTQ-VWPQPMDRSA-N
XLogP6.57
TPSA152.48 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500792.17
LogP ≤ 56.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[6-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-2-methyl-1H-imidazo[4,5-b]pyridin-5-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide?
The IUPAC name of N-[(1S)-1-[6-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-2-methyl-1H-imidazo[4,5-b]pyridin-5-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide (CID 162530689) is N-[(1S)-1-[6-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-2-methyl-1H-imidazo[4,5-b]pyridin-5-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide.
What is the SMILES notation for N-[(1S)-1-[6-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-2-methyl-1H-imidazo[4,5-b]pyridin-5-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide?
The canonical SMILES for N-[(1S)-1-[6-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-2-methyl-1H-imidazo[4,5-b]pyridin-5-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide is Cc1nc2nc([C@H](Cc3cc(F)cc(F)c3)NC(=O)Cn3nc(C(F)F)c4c3C(F)(F)[C@@H]3C[C@H]43)c(-c3ccc(Cl)c4c(NS(C)(=O)=O)nn(C)c34)cc2[nH]1.
What is the InChIKey of N-[(1S)-1-[6-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-2-methyl-1H-imidazo[4,5-b]pyridin-5-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide?
The InChIKey is CHUSCFGRHFBLTQ-VWPQPMDRSA-N. The full InChI is InChI=1S/C34H28ClF6N9O3S/c1-13-42-23-11-18(17-4-5-21(35)26-29(17)49(2)47-33(26)48-54(3,52)53)27(45-32(23)43-13)22(8-14-6-15(36)9-16(37)7-14)44-24(51)12-50-30-25(28(46-50)31(38)39)19-10-20(19)34(30,40)41/h4-7,9,11,19-20,22,31H,8,10,12H2,1-3H3,(H,44,51)(H,47,48)(H,42,43,45)/t19-,20+,22-/m0/s1.
What are the key properties of N-[(1S)-1-[6-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-2-methyl-1H-imidazo[4,5-b]pyridin-5-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide?
N-[(1S)-1-[6-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-2-methyl-1H-imidazo[4,5-b]pyridin-5-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide has a molecular weight of 792.17 g/mol, XLogP of 6.57, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[6-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-2-methyl-1H-imidazo[4,5-b]pyridin-5-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide is sourced from PubChem (CID 162530689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).