5-[2-[bis[(2,4-dimethoxyphenyl)methyl]sulfamoyl]-4-pyridinyl]-3-(4,4-difluoro-3-methylpiperidin-1-yl)-7-fluoroquinoxaline-2-carboxamide

C38H39F3N6O7S — CID 175968953

IUPAC5-[2-[bis[(2,4-dimethoxyphenyl)methyl]sulfamoyl]-4-pyridinyl]-3-(4,4-difluoro-3-methylpiperidin-1-yl)-7-fluoroquinoxaline-2-carboxamide
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2OC)S(=O)(=O)c2cc(-c3cc(F)cc4nc(C(N)=O)c(N5CCC(F)(F)C(C)C5)nc34)ccn2)c(OC)c1
InChIInChI=1S/C38H39F3N6O7S/c1-22-19-46(13-11-38(22,40)41)37-35(36(42)48)44-30-16-26(39)15-29(34(30)45-37)23-10-12-43-33(14-23)55(49,50)47(20-24-6-8-27(51-2)17-31(24)53-4)21-25-7-9-28(52-3)18-32(25)54-5/h6-10,12,14-18,22H,11,13,19-21H2,1-5H3,(H2,42,48)
InChIKeyKKDZEPXVWHEPAV-UHFFFAOYSA-N
MW780.83 g/mol
LogP5.84
Rot. Bonds13

About 5-[2-[bis[(2,4-dimethoxyphenyl)methyl]sulfamoyl]-4-pyridinyl]-3-(4,4-difluoro-3-methylpiperidin-1-yl)-7-fluoroquinoxaline-2-carboxamide

5-[2-[bis[(2,4-dimethoxyphenyl)methyl]sulfamoyl]-4-pyridinyl]-3-(4,4-difluoro-3-methylpiperidin-1-yl)-7-fluoroquinoxaline-2-carboxamide (PubChem CID 175968953) has the molecular formula C38H39F3N6O7S and a molecular weight of 780.83 g/mol. Its IUPAC name is 5-[2-[bis[(2,4-dimethoxyphenyl)methyl]sulfamoyl]-4-pyridinyl]-3-(4,4-difluoro-3-methylpiperidin-1-yl)-7-fluoroquinoxaline-2-carboxamide.

Molecular Properties

Compound Name5-[2-[bis[(2,4-dimethoxyphenyl)methyl]sulfamoyl]-4-pyridinyl]-3-(4,4-difluoro-3-methylpiperidin-1-yl)-7-fluoroquinoxaline-2-carboxamide
PubChem CID175968953
Molecular FormulaC38H39F3N6O7S
Molecular Weight780.83 g/mol
Exact Mass780.26
IUPAC Name5-[2-[bis[(2,4-dimethoxyphenyl)methyl]sulfamoyl]-4-pyridinyl]-3-(4,4-difluoro-3-methylpiperidin-1-yl)-7-fluoroquinoxaline-2-carboxamide
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2OC)S(=O)(=O)c2cc(-c3cc(F)cc4nc(C(N)=O)c(N5CCC(F)(F)C(C)C5)nc34)ccn2)c(OC)c1
InChIInChI=1S/C38H39F3N6O7S/c1-22-19-46(13-11-38(22,40)41)37-35(36(42)48)44-30-16-26(39)15-29(34(30)45-37)23-10-12-43-33(14-23)55(49,50)47(20-24-6-8-27(51-2)17-31(24)53-4)21-25-7-9-28(52-3)18-32(25)54-5/h6-10,12,14-18,22H,11,13,19-21H2,1-5H3,(H2,42,48)
InChIKeyKKDZEPXVWHEPAV-UHFFFAOYSA-N
XLogP5.84
TPSA159.30 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500780.83
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Related Compounds

N-[2-[bis[(2,4-dimethoxyphenyl)methyl]sulfamoyl]-4-pyridinyl]-2-(4,4-difluoro-3-methylpiperidin-1-yl)-7-methylquinoline-3-carboxamide
CID 169264430
4-[[5-bromo-2-(4,4-difluoropiperidin-1-yl)-6-methylpyridine-3-carbonyl]-[[5-bromo-2-(4,4-difluoropiperidin-1-yl)-6-methylpyridine-3-carbonyl]amino]amino]-N,N-bis[(2,4-dimethoxyphenyl)methyl]pyridine-2-sulfonamide
CID 167313541
4-[[5-chloro-2-(4,4-difluoroazepan-1-yl)-6-methylpyridine-3-carbonyl]-[[5-chloro-2-(4,4-difluoroazepan-1-yl)-6-methylpyridine-3-carbonyl]amino]amino]-N,N-bis[(2,4-dimethoxyphenyl)methyl]pyridine-2-sulfonamide
CID 167313493
N-[2-[bis[(2,4-dimethoxyphenyl)methyl]sulfamoyl]-4-pyridinyl]-5-(2-cyclopropylethynyl)-2-(4,4-difluoropiperidin-1-yl)-6-methylpyridine-3-carboxamide
CID 146526119
N-[2-[bis[(2,4-dimethoxyphenyl)methyl]sulfamoyl]-4-pyridinyl]-5-cyano-2-(4,4-difluoroazepan-1-yl)-6-methylpyridine-3-carboxamide
CID 146526092
6-[[[6-[bis[(2,4-dimethoxyphenyl)methyl]sulfamoyl]pyrazin-2-yl]-[2-(4,4-difluoropiperidin-1-yl)-5-(trifluoromethyl)pyridine-3-carbonyl]amino]-[2-(4,4-difluoropiperidin-1-yl)-5-(trifluoromethyl)pyridine-3-carbonyl]amino]pyrazine-2-sulfonamide
CID 167313532
(1R,2R,6S)-N-[2-[bis[(2,4-dimethoxyphenyl)methyl]sulfamoyl]-4-pyridinyl]-2-(3,4-difluoro-2-methoxyphenyl)-6-methylcyclohexane-1-carboxamide
CID 177192993
5-[[[5-[bis[(2,4-dimethoxyphenyl)methyl]sulfamoyl]-3-pyridinyl]-[6-chloro-2-(4,4-difluoropiperidin-1-yl)-4-methylpyridine-3-carbonyl]amino]-[6-chloro-2-(4,4-difluoropiperidin-1-yl)-4-methylpyridine-3-carbonyl]amino]pyridine-3-sulfonamide
CID 167313557
methyl 4-[[2-(4,4-difluoro-3-methylpiperidin-1-yl)-7-fluoroquinoline-3-carbonyl]amino]pyridine-2-carboxylate
CID 169264103
2-(4,4-difluoro-3-methylpiperidin-1-yl)-N-(2-sulfamoyl-4-pyridinyl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide
CID 169264214
N,N-bis[(2,4-dimethoxyphenyl)methyl]cyclopropanesulfonamide
CID 175393000
[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-(7-fluoroquinoxalin-5-yl)methanone
CID 112844489

Frequently Asked Questions

What is the IUPAC name of 5-[2-[bis[(2,4-dimethoxyphenyl)methyl]sulfamoyl]-4-pyridinyl]-3-(4,4-difluoro-3-methylpiperidin-1-yl)-7-fluoroquinoxaline-2-carboxamide?
The IUPAC name of 5-[2-[bis[(2,4-dimethoxyphenyl)methyl]sulfamoyl]-4-pyridinyl]-3-(4,4-difluoro-3-methylpiperidin-1-yl)-7-fluoroquinoxaline-2-carboxamide (CID 175968953) is 5-[2-[bis[(2,4-dimethoxyphenyl)methyl]sulfamoyl]-4-pyridinyl]-3-(4,4-difluoro-3-methylpiperidin-1-yl)-7-fluoroquinoxaline-2-carboxamide.
What is the SMILES notation for 5-[2-[bis[(2,4-dimethoxyphenyl)methyl]sulfamoyl]-4-pyridinyl]-3-(4,4-difluoro-3-methylpiperidin-1-yl)-7-fluoroquinoxaline-2-carboxamide?
The canonical SMILES for 5-[2-[bis[(2,4-dimethoxyphenyl)methyl]sulfamoyl]-4-pyridinyl]-3-(4,4-difluoro-3-methylpiperidin-1-yl)-7-fluoroquinoxaline-2-carboxamide is COc1ccc(CN(Cc2ccc(OC)cc2OC)S(=O)(=O)c2cc(-c3cc(F)cc4nc(C(N)=O)c(N5CCC(F)(F)C(C)C5)nc34)ccn2)c(OC)c1.
What is the InChIKey of 5-[2-[bis[(2,4-dimethoxyphenyl)methyl]sulfamoyl]-4-pyridinyl]-3-(4,4-difluoro-3-methylpiperidin-1-yl)-7-fluoroquinoxaline-2-carboxamide?
The InChIKey is KKDZEPXVWHEPAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H39F3N6O7S/c1-22-19-46(13-11-38(22,40)41)37-35(36(42)48)44-30-16-26(39)15-29(34(30)45-37)23-10-12-43-33(14-23)55(49,50)47(20-24-6-8-27(51-2)17-31(24)53-4)21-25-7-9-28(52-3)18-32(25)54-5/h6-10,12,14-18,22H,11,13,19-21H2,1-5H3,(H2,42,48).
What are the key properties of 5-[2-[bis[(2,4-dimethoxyphenyl)methyl]sulfamoyl]-4-pyridinyl]-3-(4,4-difluoro-3-methylpiperidin-1-yl)-7-fluoroquinoxaline-2-carboxamide?
5-[2-[bis[(2,4-dimethoxyphenyl)methyl]sulfamoyl]-4-pyridinyl]-3-(4,4-difluoro-3-methylpiperidin-1-yl)-7-fluoroquinoxaline-2-carboxamide has a molecular weight of 780.83 g/mol, XLogP of 5.84, 13 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[bis[(2,4-dimethoxyphenyl)methyl]sulfamoyl]-4-pyridinyl]-3-(4,4-difluoro-3-methylpiperidin-1-yl)-7-fluoroquinoxaline-2-carboxamide is sourced from PubChem (CID 175968953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).