1-[2-(difluoromethyl)-4-fluoroindazol-5-yl]-3-[5-[5-[(4S)-2,2-dimethyl-5-sulfanyloxepan-4-yl]-1H-indole-2-carbonyl]-2-(4-fluoro-3,5-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]imidazol-2-one

C42H40F4N8O3S — CID 177359174

IUPAC1-[2-(difluoromethyl)-4-fluoroindazol-5-yl]-3-[5-[5-[(4S)-2,2-dimethyl-5-sulfanyloxepan-4-yl]-1H-indole-2-carbonyl]-2-(4-fluoro-3,5-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]imidazol-2-one
SMILESCc1cc(-n2nc3c(c2-n2ccn(-c4ccc5nn(C(F)F)cc5c4F)c2=O)CN(C(=O)c2cc4cc([C@@H]5CC(C)(C)OCCC5S)ccc4[nH]2)CC3)cc(C)c1F
InChIInChI=1S/C42H40F4N8O3S/c1-22-15-26(16-23(2)36(22)43)54-38(52-13-12-51(41(52)56)34-8-7-31-28(37(34)44)21-53(48-31)40(45)46)29-20-50(11-9-32(29)49-54)39(55)33-18-25-17-24(5-6-30(25)47-33)27-19-42(3,4)57-14-10-35(27)58/h5-8,12-13,15-18,21,27,35,40,47,58H,9-11,14,19-20H2,1-4H3/t27-,35?/m0/s1
InChIKeyNODOGEDRUXHFTF-UAJNXHJVSA-N
MW812.89 g/mol
LogP8.10
Rot. Bonds6

About 1-[2-(difluoromethyl)-4-fluoroindazol-5-yl]-3-[5-[5-[(4S)-2,2-dimethyl-5-sulfanyloxepan-4-yl]-1H-indole-2-carbonyl]-2-(4-fluoro-3,5-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]imidazol-2-one

1-[2-(difluoromethyl)-4-fluoroindazol-5-yl]-3-[5-[5-[(4S)-2,2-dimethyl-5-sulfanyloxepan-4-yl]-1H-indole-2-carbonyl]-2-(4-fluoro-3,5-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]imidazol-2-one (PubChem CID 177359174) has the molecular formula C42H40F4N8O3S and a molecular weight of 812.89 g/mol. Its IUPAC name is 1-[2-(difluoromethyl)-4-fluoroindazol-5-yl]-3-[5-[5-[(4S)-2,2-dimethyl-5-sulfanyloxepan-4-yl]-1H-indole-2-carbonyl]-2-(4-fluoro-3,5-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]imidazol-2-one.

Molecular Properties

Compound Name1-[2-(difluoromethyl)-4-fluoroindazol-5-yl]-3-[5-[5-[(4S)-2,2-dimethyl-5-sulfanyloxepan-4-yl]-1H-indole-2-carbonyl]-2-(4-fluoro-3,5-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]imidazol-2-one
PubChem CID177359174
Molecular FormulaC42H40F4N8O3S
Molecular Weight812.89 g/mol
Exact Mass812.29
IUPAC Name1-[2-(difluoromethyl)-4-fluoroindazol-5-yl]-3-[5-[5-[(4S)-2,2-dimethyl-5-sulfanyloxepan-4-yl]-1H-indole-2-carbonyl]-2-(4-fluoro-3,5-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]imidazol-2-one
SMILESCc1cc(-n2nc3c(c2-n2ccn(-c4ccc5nn(C(F)F)cc5c4F)c2=O)CN(C(=O)c2cc4cc([C@@H]5CC(C)(C)OCCC5S)ccc4[nH]2)CC3)cc(C)c1F
InChIInChI=1S/C42H40F4N8O3S/c1-22-15-26(16-23(2)36(22)43)54-38(52-13-12-51(41(52)56)34-8-7-31-28(37(34)44)21-53(48-31)40(45)46)29-20-50(11-9-32(29)49-54)39(55)33-18-25-17-24(5-6-30(25)47-33)27-19-42(3,4)57-14-10-35(27)58/h5-8,12-13,15-18,21,27,35,40,47,58H,9-11,14,19-20H2,1-4H3/t27-,35?/m0/s1
InChIKeyNODOGEDRUXHFTF-UAJNXHJVSA-N
XLogP8.10
TPSA107.90 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500812.89
LogP ≤ 58.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(difluoromethyl)-4-fluoroindazol-5-yl]-3-[5-[5-[(4S)-2,2-dimethyl-5-sulfanyloxepan-4-yl]-1H-indole-2-carbonyl]-2-(4-fluoro-3,5-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]imidazol-2-one?
The IUPAC name of 1-[2-(difluoromethyl)-4-fluoroindazol-5-yl]-3-[5-[5-[(4S)-2,2-dimethyl-5-sulfanyloxepan-4-yl]-1H-indole-2-carbonyl]-2-(4-fluoro-3,5-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]imidazol-2-one (CID 177359174) is 1-[2-(difluoromethyl)-4-fluoroindazol-5-yl]-3-[5-[5-[(4S)-2,2-dimethyl-5-sulfanyloxepan-4-yl]-1H-indole-2-carbonyl]-2-(4-fluoro-3,5-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]imidazol-2-one.
What is the SMILES notation for 1-[2-(difluoromethyl)-4-fluoroindazol-5-yl]-3-[5-[5-[(4S)-2,2-dimethyl-5-sulfanyloxepan-4-yl]-1H-indole-2-carbonyl]-2-(4-fluoro-3,5-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]imidazol-2-one?
The canonical SMILES for 1-[2-(difluoromethyl)-4-fluoroindazol-5-yl]-3-[5-[5-[(4S)-2,2-dimethyl-5-sulfanyloxepan-4-yl]-1H-indole-2-carbonyl]-2-(4-fluoro-3,5-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]imidazol-2-one is Cc1cc(-n2nc3c(c2-n2ccn(-c4ccc5nn(C(F)F)cc5c4F)c2=O)CN(C(=O)c2cc4cc([C@@H]5CC(C)(C)OCCC5S)ccc4[nH]2)CC3)cc(C)c1F.
What is the InChIKey of 1-[2-(difluoromethyl)-4-fluoroindazol-5-yl]-3-[5-[5-[(4S)-2,2-dimethyl-5-sulfanyloxepan-4-yl]-1H-indole-2-carbonyl]-2-(4-fluoro-3,5-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]imidazol-2-one?
The InChIKey is NODOGEDRUXHFTF-UAJNXHJVSA-N. The full InChI is InChI=1S/C42H40F4N8O3S/c1-22-15-26(16-23(2)36(22)43)54-38(52-13-12-51(41(52)56)34-8-7-31-28(37(34)44)21-53(48-31)40(45)46)29-20-50(11-9-32(29)49-54)39(55)33-18-25-17-24(5-6-30(25)47-33)27-19-42(3,4)57-14-10-35(27)58/h5-8,12-13,15-18,21,27,35,40,47,58H,9-11,14,19-20H2,1-4H3/t27-,35?/m0/s1.
What are the key properties of 1-[2-(difluoromethyl)-4-fluoroindazol-5-yl]-3-[5-[5-[(4S)-2,2-dimethyl-5-sulfanyloxepan-4-yl]-1H-indole-2-carbonyl]-2-(4-fluoro-3,5-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]imidazol-2-one?
1-[2-(difluoromethyl)-4-fluoroindazol-5-yl]-3-[5-[5-[(4S)-2,2-dimethyl-5-sulfanyloxepan-4-yl]-1H-indole-2-carbonyl]-2-(4-fluoro-3,5-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]imidazol-2-one has a molecular weight of 812.89 g/mol, XLogP of 8.10, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(difluoromethyl)-4-fluoroindazol-5-yl]-3-[5-[5-[(4S)-2,2-dimethyl-5-sulfanyloxepan-4-yl]-1H-indole-2-carbonyl]-2-(4-fluoro-3,5-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]imidazol-2-one is sourced from PubChem (CID 177359174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).