N-[(1S)-1-[5-acetamido-3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-methyl-2-pyridinyl]-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

C35H31ClF6N8O4S — CID 90281187

IUPACN-[(1S)-1-[5-acetamido-3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-methyl-2-pyridinyl]-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
SMILESCC(=O)Nc1cc(-c2ccc(Cl)c3c(NS(C)(=O)=O)nn(C)c23)c([C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)F)c3c2C(F)(F)[C@@H]2C[C@H]32)nc1C
InChIInChI=1S/C35H31ClF6N8O4S/c1-14-24(44-15(2)51)12-20(19-5-6-23(36)28-31(19)49(3)47-34(28)48-55(4,53)54)29(43-14)25(9-16-7-17(37)10-18(38)8-16)45-26(52)13-50-32-27(30(46-50)33(39)40)21-11-22(21)35(32,41)42/h5-8,10,12,21-22,25,33H,9,11,13H2,1-4H3,(H,44,51)(H,45,52)(H,47,48)/t21-,22+,25-/m0/s1
InChIKeyJTAOQASNIFVHNF-FBLLAGFSSA-N
MW809.19 g/mol
LogP6.65
Rot. Bonds11

About N-[(1S)-1-[5-acetamido-3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-methyl-2-pyridinyl]-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-[5-acetamido-3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-methyl-2-pyridinyl]-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 90281187) has the molecular formula C35H31ClF6N8O4S and a molecular weight of 809.19 g/mol. Its IUPAC name is N-[(1S)-1-[5-acetamido-3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-methyl-2-pyridinyl]-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-[5-acetamido-3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-methyl-2-pyridinyl]-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 CID90281187
Molecular FormulaC35H31ClF6N8O4S
Molecular Weight809.19 g/mol
Exact Mass808.18
IUPAC NameN-[(1S)-1-[5-acetamido-3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-methyl-2-pyridinyl]-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
SMILESCC(=O)Nc1cc(-c2ccc(Cl)c3c(NS(C)(=O)=O)nn(C)c23)c([C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)F)c3c2C(F)(F)[C@@H]2C[C@H]32)nc1C
InChIInChI=1S/C35H31ClF6N8O4S/c1-14-24(44-15(2)51)12-20(19-5-6-23(36)28-31(19)49(3)47-34(28)48-55(4,53)54)29(43-14)25(9-16-7-17(37)10-18(38)8-16)45-26(52)13-50-32-27(30(46-50)33(39)40)21-11-22(21)35(32,41)42/h5-8,10,12,21-22,25,33H,9,11,13H2,1-4H3,(H,44,51)(H,45,52)(H,47,48)/t21-,22+,25-/m0/s1
InChIKeyJTAOQASNIFVHNF-FBLLAGFSSA-N
XLogP6.65
TPSA152.90 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500809.19
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-[5-acetamido-3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-methyl-2-pyridinyl]-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-[5-acetamido-3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-methyl-2-pyridinyl]-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 90281187) is N-[(1S)-1-[5-acetamido-3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-methyl-2-pyridinyl]-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-[5-acetamido-3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-methyl-2-pyridinyl]-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-[5-acetamido-3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-methyl-2-pyridinyl]-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 CC(=O)Nc1cc(-c2ccc(Cl)c3c(NS(C)(=O)=O)nn(C)c23)c([C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)F)c3c2C(F)(F)[C@@H]2C[C@H]32)nc1C.
What is the InChIKey of N-[(1S)-1-[5-acetamido-3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-methyl-2-pyridinyl]-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 JTAOQASNIFVHNF-FBLLAGFSSA-N. The full InChI is InChI=1S/C35H31ClF6N8O4S/c1-14-24(44-15(2)51)12-20(19-5-6-23(36)28-31(19)49(3)47-34(28)48-55(4,53)54)29(43-14)25(9-16-7-17(37)10-18(38)8-16)45-26(52)13-50-32-27(30(46-50)33(39)40)21-11-22(21)35(32,41)42/h5-8,10,12,21-22,25,33H,9,11,13H2,1-4H3,(H,44,51)(H,45,52)(H,47,48)/t21-,22+,25-/m0/s1.
What are the key properties of N-[(1S)-1-[5-acetamido-3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-methyl-2-pyridinyl]-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-[5-acetamido-3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-methyl-2-pyridinyl]-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 809.19 g/mol, XLogP of 6.65, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[5-acetamido-3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-methyl-2-pyridinyl]-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 90281187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).