5-chloro-1-[(2,5-difluorophenyl)methyl]-N-(3,4-difluorophenyl)sulfonyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide

C27H16ClF4N3O4S — CID 58132281

IUPAC5-chloro-1-[(2,5-difluorophenyl)methyl]-N-(3,4-difluorophenyl)sulfonyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide
SMILESO=C(NS(=O)(=O)c1ccc(F)c(F)c1)c1c(-c2ccc[nH]c2=O)c2cc(Cl)ccc2n1Cc1cc(F)ccc1F
InChIInChI=1S/C27H16ClF4N3O4S/c28-15-3-8-23-19(11-15)24(18-2-1-9-33-26(18)36)25(35(23)13-14-10-16(29)4-6-20(14)30)27(37)34-40(38,39)17-5-7-21(31)22(32)12-17/h1-12H,13H2,(H,33,36)(H,34,37)
InChIKeyFYMIHNOPGJYKOE-UHFFFAOYSA-N
MW589.95 g/mol
LogP5.37
Rot. Bonds6

About 5-chloro-1-[(2,5-difluorophenyl)methyl]-N-(3,4-difluorophenyl)sulfonyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide

5-chloro-1-[(2,5-difluorophenyl)methyl]-N-(3,4-difluorophenyl)sulfonyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide (PubChem CID 58132281) has the molecular formula C27H16ClF4N3O4S and a molecular weight of 589.95 g/mol. Its IUPAC name is 5-chloro-1-[(2,5-difluorophenyl)methyl]-N-(3,4-difluorophenyl)sulfonyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide.

Molecular Properties

Compound Name5-chloro-1-[(2,5-difluorophenyl)methyl]-N-(3,4-difluorophenyl)sulfonyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide
PubChem CID58132281
Molecular FormulaC27H16ClF4N3O4S
Molecular Weight589.95 g/mol
Exact Mass589.05
IUPAC Name5-chloro-1-[(2,5-difluorophenyl)methyl]-N-(3,4-difluorophenyl)sulfonyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide
SMILESO=C(NS(=O)(=O)c1ccc(F)c(F)c1)c1c(-c2ccc[nH]c2=O)c2cc(Cl)ccc2n1Cc1cc(F)ccc1F
InChIInChI=1S/C27H16ClF4N3O4S/c28-15-3-8-23-19(11-15)24(18-2-1-9-33-26(18)36)25(35(23)13-14-10-16(29)4-6-20(14)30)27(37)34-40(38,39)17-5-7-21(31)22(32)12-17/h1-12H,13H2,(H,33,36)(H,34,37)
InChIKeyFYMIHNOPGJYKOE-UHFFFAOYSA-N
XLogP5.37
TPSA101.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.95
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-1-[(2,5-difluorophenyl)methyl]-N-(3,4-difluorophenyl)sulfonyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide?
The IUPAC name of 5-chloro-1-[(2,5-difluorophenyl)methyl]-N-(3,4-difluorophenyl)sulfonyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide (CID 58132281) is 5-chloro-1-[(2,5-difluorophenyl)methyl]-N-(3,4-difluorophenyl)sulfonyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide.
What is the SMILES notation for 5-chloro-1-[(2,5-difluorophenyl)methyl]-N-(3,4-difluorophenyl)sulfonyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide?
The canonical SMILES for 5-chloro-1-[(2,5-difluorophenyl)methyl]-N-(3,4-difluorophenyl)sulfonyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide is O=C(NS(=O)(=O)c1ccc(F)c(F)c1)c1c(-c2ccc[nH]c2=O)c2cc(Cl)ccc2n1Cc1cc(F)ccc1F.
What is the InChIKey of 5-chloro-1-[(2,5-difluorophenyl)methyl]-N-(3,4-difluorophenyl)sulfonyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide?
The InChIKey is FYMIHNOPGJYKOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H16ClF4N3O4S/c28-15-3-8-23-19(11-15)24(18-2-1-9-33-26(18)36)25(35(23)13-14-10-16(29)4-6-20(14)30)27(37)34-40(38,39)17-5-7-21(31)22(32)12-17/h1-12H,13H2,(H,33,36)(H,34,37).
What are the key properties of 5-chloro-1-[(2,5-difluorophenyl)methyl]-N-(3,4-difluorophenyl)sulfonyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide?
5-chloro-1-[(2,5-difluorophenyl)methyl]-N-(3,4-difluorophenyl)sulfonyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide has a molecular weight of 589.95 g/mol, XLogP of 5.37, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-[(2,5-difluorophenyl)methyl]-N-(3,4-difluorophenyl)sulfonyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide is sourced from PubChem (CID 58132281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).