1-[(2,5-difluorophenyl)methyl]-5-[(2S)-2-methylcyclopropyl]-3-(2-oxo-1H-pyridin-3-yl)-N-propan-2-ylsulfonylindole-2-carboxamide

C28H27F2N3O4S — CID 58132280

IUPAC1-[(2,5-difluorophenyl)methyl]-5-[(2S)-2-methylcyclopropyl]-3-(2-oxo-1H-pyridin-3-yl)-N-propan-2-ylsulfonylindole-2-carboxamide
SMILESCC(C)S(=O)(=O)NC(=O)c1c(-c2ccc[nH]c2=O)c2cc(C3C[C@@H]3C)ccc2n1Cc1cc(F)ccc1F
InChIInChI=1S/C28H27F2N3O4S/c1-15(2)38(36,37)32-28(35)26-25(20-5-4-10-31-27(20)34)22-13-17(21-11-16(21)3)6-9-24(22)33(26)14-18-12-19(29)7-8-23(18)30/h4-10,12-13,15-16,21H,11,14H2,1-3H3,(H,31,34)(H,32,35)/t16-,21?/m0/s1
InChIKeyXHTXTMPKRYHAAO-BJQOMGFOSA-N
MW539.60 g/mol
LogP4.91
Rot. Bonds7

About 1-[(2,5-difluorophenyl)methyl]-5-[(2S)-2-methylcyclopropyl]-3-(2-oxo-1H-pyridin-3-yl)-N-propan-2-ylsulfonylindole-2-carboxamide

1-[(2,5-difluorophenyl)methyl]-5-[(2S)-2-methylcyclopropyl]-3-(2-oxo-1H-pyridin-3-yl)-N-propan-2-ylsulfonylindole-2-carboxamide (PubChem CID 58132280) has the molecular formula C28H27F2N3O4S and a molecular weight of 539.60 g/mol. Its IUPAC name is 1-[(2,5-difluorophenyl)methyl]-5-[(2S)-2-methylcyclopropyl]-3-(2-oxo-1H-pyridin-3-yl)-N-propan-2-ylsulfonylindole-2-carboxamide.

Molecular Properties

Compound Name1-[(2,5-difluorophenyl)methyl]-5-[(2S)-2-methylcyclopropyl]-3-(2-oxo-1H-pyridin-3-yl)-N-propan-2-ylsulfonylindole-2-carboxamide
PubChem CID58132280
Molecular FormulaC28H27F2N3O4S
Molecular Weight539.60 g/mol
Exact Mass539.17
IUPAC Name1-[(2,5-difluorophenyl)methyl]-5-[(2S)-2-methylcyclopropyl]-3-(2-oxo-1H-pyridin-3-yl)-N-propan-2-ylsulfonylindole-2-carboxamide
SMILESCC(C)S(=O)(=O)NC(=O)c1c(-c2ccc[nH]c2=O)c2cc(C3C[C@@H]3C)ccc2n1Cc1cc(F)ccc1F
InChIInChI=1S/C28H27F2N3O4S/c1-15(2)38(36,37)32-28(35)26-25(20-5-4-10-31-27(20)34)22-13-17(21-11-16(21)3)6-9-24(22)33(26)14-18-12-19(29)7-8-23(18)30/h4-10,12-13,15-16,21H,11,14H2,1-3H3,(H,31,34)(H,32,35)/t16-,21?/m0/s1
InChIKeyXHTXTMPKRYHAAO-BJQOMGFOSA-N
XLogP4.91
TPSA101.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.60
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[(2,5-difluorophenyl)methyl]-5-[(2S)-2-methylcyclopropyl]-3-(2-oxo-1H-pyridin-3-yl)-N-propan-2-ylsulfonylindole-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(2,5-difluorophenyl)methyl]-5-[(2S)-2-methylcyclopropyl]-3-(2-oxo-1H-pyridin-3-yl)-N-propan-2-ylsulfonylindole-2-carboxamide?
The IUPAC name of 1-[(2,5-difluorophenyl)methyl]-5-[(2S)-2-methylcyclopropyl]-3-(2-oxo-1H-pyridin-3-yl)-N-propan-2-ylsulfonylindole-2-carboxamide (CID 58132280) is 1-[(2,5-difluorophenyl)methyl]-5-[(2S)-2-methylcyclopropyl]-3-(2-oxo-1H-pyridin-3-yl)-N-propan-2-ylsulfonylindole-2-carboxamide.
What is the SMILES notation for 1-[(2,5-difluorophenyl)methyl]-5-[(2S)-2-methylcyclopropyl]-3-(2-oxo-1H-pyridin-3-yl)-N-propan-2-ylsulfonylindole-2-carboxamide?
The canonical SMILES for 1-[(2,5-difluorophenyl)methyl]-5-[(2S)-2-methylcyclopropyl]-3-(2-oxo-1H-pyridin-3-yl)-N-propan-2-ylsulfonylindole-2-carboxamide is CC(C)S(=O)(=O)NC(=O)c1c(-c2ccc[nH]c2=O)c2cc(C3C[C@@H]3C)ccc2n1Cc1cc(F)ccc1F.
What is the InChIKey of 1-[(2,5-difluorophenyl)methyl]-5-[(2S)-2-methylcyclopropyl]-3-(2-oxo-1H-pyridin-3-yl)-N-propan-2-ylsulfonylindole-2-carboxamide?
The InChIKey is XHTXTMPKRYHAAO-BJQOMGFOSA-N. The full InChI is InChI=1S/C28H27F2N3O4S/c1-15(2)38(36,37)32-28(35)26-25(20-5-4-10-31-27(20)34)22-13-17(21-11-16(21)3)6-9-24(22)33(26)14-18-12-19(29)7-8-23(18)30/h4-10,12-13,15-16,21H,11,14H2,1-3H3,(H,31,34)(H,32,35)/t16-,21?/m0/s1.
What are the key properties of 1-[(2,5-difluorophenyl)methyl]-5-[(2S)-2-methylcyclopropyl]-3-(2-oxo-1H-pyridin-3-yl)-N-propan-2-ylsulfonylindole-2-carboxamide?
1-[(2,5-difluorophenyl)methyl]-5-[(2S)-2-methylcyclopropyl]-3-(2-oxo-1H-pyridin-3-yl)-N-propan-2-ylsulfonylindole-2-carboxamide has a molecular weight of 539.60 g/mol, XLogP of 4.91, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,5-difluorophenyl)methyl]-5-[(2S)-2-methylcyclopropyl]-3-(2-oxo-1H-pyridin-3-yl)-N-propan-2-ylsulfonylindole-2-carboxamide is sourced from PubChem (CID 58132280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).