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

C30H22F5N3O6S2 — CID 58132881

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

1-[(2,4-difluorophenyl)methyl]-N-[3-(methylsulfonylmethyl)phenyl]sulfonyl-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethyl)indole-2-carboxamide (PubChem CID 58132881) has the molecular formula C30H22F5N3O6S2 and a molecular weight of 679.65 g/mol. Its IUPAC name is 1-[(2,4-difluorophenyl)methyl]-N-[3-(methylsulfonylmethyl)phenyl]sulfonyl-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethyl)indole-2-carboxamide.

Molecular Properties

• Compound Name: 1-[(2,4-difluorophenyl)methyl]-N-[3-(methylsulfonylmethyl)phenyl]sulfonyl-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethyl)indole-2-carboxamide
• PubChem CID: 58132881
• Molecular Formula: C30H22F5N3O6S2
• Molecular Weight: 679.65 g/mol
• Exact Mass: 679.09
• IUPAC Name: 1-[(2,4-difluorophenyl)methyl]-N-[3-(methylsulfonylmethyl)phenyl]sulfonyl-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethyl)indole-2-carboxamide
• SMILES: CS(=O)(=O)Cc1cccc(S(=O)(=O)NC(=O)c2c(-c3ccc[nH]c3=O)c3cc(C(F)(F)F)ccc3n2Cc2ccc(F)cc2F)c1
• InChI: InChI=1S/C30H22F5N3O6S2/c1-45(41,42)16-17-4-2-5-21(12-17)46(43,44)37-29(40)27-26(22-6-3-11-36-28(22)39)23-13-19(30(33,34)35)8-10-25(23)38(27)15-18-7-9-20(31)14-24(18)32/h2-14H,15-16H2,1H3,(H,36,39)(H,37,40)
• InChIKey: HAAQEZOPFXAKGO-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 135.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	679.65
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-difluorophenyl)methyl]-N-[3-(methylsulfonylmethyl)phenyl]sulfonyl-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethyl)indole-2-carboxamide?

The IUPAC name of 1-[(2,4-difluorophenyl)methyl]-N-[3-(methylsulfonylmethyl)phenyl]sulfonyl-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethyl)indole-2-carboxamide (CID 58132881) is 1-[(2,4-difluorophenyl)methyl]-N-[3-(methylsulfonylmethyl)phenyl]sulfonyl-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethyl)indole-2-carboxamide.

What is the SMILES notation for 1-[(2,4-difluorophenyl)methyl]-N-[3-(methylsulfonylmethyl)phenyl]sulfonyl-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethyl)indole-2-carboxamide?

The canonical SMILES for 1-[(2,4-difluorophenyl)methyl]-N-[3-(methylsulfonylmethyl)phenyl]sulfonyl-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethyl)indole-2-carboxamide is CS(=O)(=O)Cc1cccc(S(=O)(=O)NC(=O)c2c(-c3ccc[nH]c3=O)c3cc(C(F)(F)F)ccc3n2Cc2ccc(F)cc2F)c1.

What is the InChIKey of 1-[(2,4-difluorophenyl)methyl]-N-[3-(methylsulfonylmethyl)phenyl]sulfonyl-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethyl)indole-2-carboxamide?

The InChIKey is HAAQEZOPFXAKGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22F5N3O6S2/c1-45(41,42)16-17-4-2-5-21(12-17)46(43,44)37-29(40)27-26(22-6-3-11-36-28(22)39)23-13-19(30(33,34)35)8-10-25(23)38(27)15-18-7-9-20(31)14-24(18)32/h2-14H,15-16H2,1H3,(H,36,39)(H,37,40).

What are the key properties of 1-[(2,4-difluorophenyl)methyl]-N-[3-(methylsulfonylmethyl)phenyl]sulfonyl-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethyl)indole-2-carboxamide?

1-[(2,4-difluorophenyl)methyl]-N-[3-(methylsulfonylmethyl)phenyl]sulfonyl-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethyl)indole-2-carboxamide has a molecular weight of 679.65 g/mol, XLogP of 5.01, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2,4-difluorophenyl)methyl]-N-[3-(methylsulfonylmethyl)phenyl]sulfonyl-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethyl)indole-2-carboxamide is sourced from PubChem (CID 58132881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).