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)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide

C34H27ClF7N9O3S — CID 162530484

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)-5,5-difluoro-9-(trifluoromethyl)-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)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/C34H27ClF7N9O3S/c1-13-43-23-11-18(17-4-5-21(35)26-28(17)50(2)48-32(26)49-55(3,53)54)27(46-31(23)44-13)22(8-14-6-15(36)9-16(37)7-14)45-24(52)12-51-30-25(29(47-51)34(40,41)42)19-10-20(19)33(30,38)39/h4-7,9,11,19-20,22H,8,10,12H2,1-3H3,(H,45,52)(H,48,49)(H,43,44,46)/t19-,20+,22-/m0/s1
InChIKeyHIBOGALFEZNPTE-VWPQPMDRSA-N
MW810.16 g/mol
LogP6.65
Rot. Bonds9

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)-5,5-difluoro-9-(trifluoromethyl)-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)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide (PubChem CID 162530484) has the molecular formula C34H27ClF7N9O3S and a molecular weight of 810.16 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)-5,5-difluoro-9-(trifluoromethyl)-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)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide
PubChem CID162530484
Molecular FormulaC34H27ClF7N9O3S
Molecular Weight810.16 g/mol
Exact Mass809.15
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)-5,5-difluoro-9-(trifluoromethyl)-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)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/C34H27ClF7N9O3S/c1-13-43-23-11-18(17-4-5-21(35)26-28(17)50(2)48-32(26)49-55(3,53)54)27(46-31(23)44-13)22(8-14-6-15(36)9-16(37)7-14)45-24(52)12-51-30-25(29(47-51)34(40,41)42)19-10-20(19)33(30,38)39/h4-7,9,11,19-20,22H,8,10,12H2,1-3H3,(H,45,52)(H,48,49)(H,43,44,46)/t19-,20+,22-/m0/s1
InChIKeyHIBOGALFEZNPTE-VWPQPMDRSA-N
XLogP6.65
TPSA152.48 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500810.16
LogP ≤ 56.65
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)-5,5-difluoro-9-(trifluoromethyl)-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)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide (CID 162530484) 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)-5,5-difluoro-9-(trifluoromethyl)-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)-5,5-difluoro-9-(trifluoromethyl)-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)-5,5-difluoro-9-(trifluoromethyl)-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)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)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide?
The InChIKey is HIBOGALFEZNPTE-VWPQPMDRSA-N. The full InChI is InChI=1S/C34H27ClF7N9O3S/c1-13-43-23-11-18(17-4-5-21(35)26-28(17)50(2)48-32(26)49-55(3,53)54)27(46-31(23)44-13)22(8-14-6-15(36)9-16(37)7-14)45-24(52)12-51-30-25(29(47-51)34(40,41)42)19-10-20(19)33(30,38)39/h4-7,9,11,19-20,22H,8,10,12H2,1-3H3,(H,45,52)(H,48,49)(H,43,44,46)/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)-5,5-difluoro-9-(trifluoromethyl)-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)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide has a molecular weight of 810.16 g/mol, XLogP of 6.65, 9 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)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide is sourced from PubChem (CID 162530484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).