1-[(3-cyano-2-fluoro-5-methylsulfonylphenyl)methyl]-N-cyclopropylsulfonyl-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide

C27H23FN4O6S2 — CID 58132381

IUPAC1-[(3-cyano-2-fluoro-5-methylsulfonylphenyl)methyl]-N-cyclopropylsulfonyl-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide
SMILESCc1ccc2c(c1)c(-c1ccc[nH]c1=O)c(C(=O)NS(=O)(=O)C1CC1)n2Cc1cc(S(C)(=O)=O)cc(C#N)c1F
InChIInChI=1S/C27H23FN4O6S2/c1-15-5-8-22-21(10-15)23(20-4-3-9-30-26(20)33)25(27(34)31-40(37,38)18-6-7-18)32(22)14-17-12-19(39(2,35)36)11-16(13-29)24(17)28/h3-5,8-12,18H,6-7,14H2,1-2H3,(H,30,33)(H,31,34)
InChIKeyZOZUDTOIMZTMGQ-UHFFFAOYSA-N
MW582.64 g/mol
LogP2.99
Rot. Bonds7

About 1-[(3-cyano-2-fluoro-5-methylsulfonylphenyl)methyl]-N-cyclopropylsulfonyl-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide

1-[(3-cyano-2-fluoro-5-methylsulfonylphenyl)methyl]-N-cyclopropylsulfonyl-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide (PubChem CID 58132381) has the molecular formula C27H23FN4O6S2 and a molecular weight of 582.64 g/mol. Its IUPAC name is 1-[(3-cyano-2-fluoro-5-methylsulfonylphenyl)methyl]-N-cyclopropylsulfonyl-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide.

Molecular Properties

Compound Name1-[(3-cyano-2-fluoro-5-methylsulfonylphenyl)methyl]-N-cyclopropylsulfonyl-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide
PubChem CID58132381
Molecular FormulaC27H23FN4O6S2
Molecular Weight582.64 g/mol
Exact Mass582.10
IUPAC Name1-[(3-cyano-2-fluoro-5-methylsulfonylphenyl)methyl]-N-cyclopropylsulfonyl-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide
SMILESCc1ccc2c(c1)c(-c1ccc[nH]c1=O)c(C(=O)NS(=O)(=O)C1CC1)n2Cc1cc(S(C)(=O)=O)cc(C#N)c1F
InChIInChI=1S/C27H23FN4O6S2/c1-15-5-8-22-21(10-15)23(20-4-3-9-30-26(20)33)25(27(34)31-40(37,38)18-6-7-18)32(22)14-17-12-19(39(2,35)36)11-16(13-29)24(17)28/h3-5,8-12,18H,6-7,14H2,1-2H3,(H,30,33)(H,31,34)
InChIKeyZOZUDTOIMZTMGQ-UHFFFAOYSA-N
XLogP2.99
TPSA158.96 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.64
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-cyano-2-fluoro-5-methylsulfonylphenyl)methyl]-N-cyclopropylsulfonyl-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide?
The IUPAC name of 1-[(3-cyano-2-fluoro-5-methylsulfonylphenyl)methyl]-N-cyclopropylsulfonyl-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide (CID 58132381) is 1-[(3-cyano-2-fluoro-5-methylsulfonylphenyl)methyl]-N-cyclopropylsulfonyl-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide.
What is the SMILES notation for 1-[(3-cyano-2-fluoro-5-methylsulfonylphenyl)methyl]-N-cyclopropylsulfonyl-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide?
The canonical SMILES for 1-[(3-cyano-2-fluoro-5-methylsulfonylphenyl)methyl]-N-cyclopropylsulfonyl-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide is Cc1ccc2c(c1)c(-c1ccc[nH]c1=O)c(C(=O)NS(=O)(=O)C1CC1)n2Cc1cc(S(C)(=O)=O)cc(C#N)c1F.
What is the InChIKey of 1-[(3-cyano-2-fluoro-5-methylsulfonylphenyl)methyl]-N-cyclopropylsulfonyl-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide?
The InChIKey is ZOZUDTOIMZTMGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23FN4O6S2/c1-15-5-8-22-21(10-15)23(20-4-3-9-30-26(20)33)25(27(34)31-40(37,38)18-6-7-18)32(22)14-17-12-19(39(2,35)36)11-16(13-29)24(17)28/h3-5,8-12,18H,6-7,14H2,1-2H3,(H,30,33)(H,31,34).
What are the key properties of 1-[(3-cyano-2-fluoro-5-methylsulfonylphenyl)methyl]-N-cyclopropylsulfonyl-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide?
1-[(3-cyano-2-fluoro-5-methylsulfonylphenyl)methyl]-N-cyclopropylsulfonyl-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide has a molecular weight of 582.64 g/mol, XLogP of 2.99, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-cyano-2-fluoro-5-methylsulfonylphenyl)methyl]-N-cyclopropylsulfonyl-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide is sourced from PubChem (CID 58132381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).