6-[2,2-difluoroethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-5-[5-(1H-indol-2-yl)-3-pyridinyl]-N-methyl-1-benzofuran-3-carboxamide

C32H25F3N4O4S — CID 89436626

IUPAC6-[2,2-difluoroethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-5-[5-(1H-indol-2-yl)-3-pyridinyl]-N-methyl-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(CC(F)F)S(C)(=O)=O)c(-c3cncc(-c4cc5ccccc5[nH]4)c3)cc12
InChIInChI=1S/C32H25F3N4O4S/c1-36-32(40)30-24-13-23(20-11-21(16-37-15-20)26-12-19-5-3-4-6-25(19)38-26)27(39(17-29(34)35)44(2,41)42)14-28(24)43-31(30)18-7-9-22(33)10-8-18/h3-16,29,38H,17H2,1-2H3,(H,36,40)
InChIKeyYBACOKBWSAUWLD-UHFFFAOYSA-N
MW618.64 g/mol
LogP6.84
Rot. Bonds8

About 6-[2,2-difluoroethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-5-[5-(1H-indol-2-yl)-3-pyridinyl]-N-methyl-1-benzofuran-3-carboxamide

6-[2,2-difluoroethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-5-[5-(1H-indol-2-yl)-3-pyridinyl]-N-methyl-1-benzofuran-3-carboxamide (PubChem CID 89436626) has the molecular formula C32H25F3N4O4S and a molecular weight of 618.64 g/mol. Its IUPAC name is 6-[2,2-difluoroethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-5-[5-(1H-indol-2-yl)-3-pyridinyl]-N-methyl-1-benzofuran-3-carboxamide.

Molecular Properties

Compound Name6-[2,2-difluoroethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-5-[5-(1H-indol-2-yl)-3-pyridinyl]-N-methyl-1-benzofuran-3-carboxamide
PubChem CID89436626
Molecular FormulaC32H25F3N4O4S
Molecular Weight618.64 g/mol
Exact Mass618.15
IUPAC Name6-[2,2-difluoroethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-5-[5-(1H-indol-2-yl)-3-pyridinyl]-N-methyl-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(CC(F)F)S(C)(=O)=O)c(-c3cncc(-c4cc5ccccc5[nH]4)c3)cc12
InChIInChI=1S/C32H25F3N4O4S/c1-36-32(40)30-24-13-23(20-11-21(16-37-15-20)26-12-19-5-3-4-6-25(19)38-26)27(39(17-29(34)35)44(2,41)42)14-28(24)43-31(30)18-7-9-22(33)10-8-18/h3-16,29,38H,17H2,1-2H3,(H,36,40)
InChIKeyYBACOKBWSAUWLD-UHFFFAOYSA-N
XLogP6.84
TPSA108.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.64
LogP ≤ 56.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

6-[2,2-difluoroethyl(methylsulfonyl)amino]-5-[5-(1H-indol-2-yl)-3-pyridinyl]-N-methyl-2-(4-methylphenyl)-1-benzofuran-3-carboxamide
CID 126486532
6-[2-fluoroethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-5-[6-(1H-indol-2-yl)pyrazin-2-yl]-N-methyl-1-benzofuran-3-carboxamide
CID 71508984
2-(4-fluorophenyl)-N-methyl-6-[3-methylbutyl(methylsulfonyl)amino]-5-phenyl-1-benzofuran-3-carboxamide
CID 53378190
2-(4-fluorophenyl)-5-[6-(1H-indol-2-yl)-5-methoxy-2-pyridinyl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
CID 71509848
2-(4-fluorophenyl)-N-methyl-6-[methylsulfonyl(propyl)amino]-5-phenyl-1-benzofuran-3-carboxamide
CID 53378086
2-(4-fluorophenyl)-N-methyl-6-[methylsulfonyl(prop-2-enyl)amino]-5-phenyl-1-benzofuran-3-carboxamide
CID 53378508
5-[6-(4-fluoro-1H-indol-2-yl)pyridazin-4-yl]-2-(4-fluorophenyl)-6-[3-fluoropropyl(methylsulfonyl)amino]-N-methyl-1-benzofuran-3-carboxamide
CID 71509418
5-[5-hydroxy-4-(1H-indol-2-yl)-2-pyridinyl]-N-methyl-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-1-benzofuran-3-carboxamide
CID 126486505
6-(ethylsulfonylamino)-2-(4-fluorophenyl)-5-[6-(1H-indol-2-yl)pyrimidin-4-yl]-N-methyl-1-benzofuran-3-carboxamide
CID 90278944
3-[2-(4-fluorophenyl)-6-[3-fluoropropyl(methylsulfonyl)amino]-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoic acid
CID 134215690
2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-[6-(1H-pyrrolo[3,2-b]pyridin-2-yl)pyridazin-4-yl]-1-benzofuran-3-carboxamide
CID 89436534
2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-(2-phenyl-3H-benzimidazol-5-yl)-1-benzofuran-3-carboxamide
CID 71509680

Frequently Asked Questions

What is the IUPAC name of 6-[2,2-difluoroethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-5-[5-(1H-indol-2-yl)-3-pyridinyl]-N-methyl-1-benzofuran-3-carboxamide?
The IUPAC name of 6-[2,2-difluoroethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-5-[5-(1H-indol-2-yl)-3-pyridinyl]-N-methyl-1-benzofuran-3-carboxamide (CID 89436626) is 6-[2,2-difluoroethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-5-[5-(1H-indol-2-yl)-3-pyridinyl]-N-methyl-1-benzofuran-3-carboxamide.
What is the SMILES notation for 6-[2,2-difluoroethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-5-[5-(1H-indol-2-yl)-3-pyridinyl]-N-methyl-1-benzofuran-3-carboxamide?
The canonical SMILES for 6-[2,2-difluoroethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-5-[5-(1H-indol-2-yl)-3-pyridinyl]-N-methyl-1-benzofuran-3-carboxamide is CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(CC(F)F)S(C)(=O)=O)c(-c3cncc(-c4cc5ccccc5[nH]4)c3)cc12.
What is the InChIKey of 6-[2,2-difluoroethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-5-[5-(1H-indol-2-yl)-3-pyridinyl]-N-methyl-1-benzofuran-3-carboxamide?
The InChIKey is YBACOKBWSAUWLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H25F3N4O4S/c1-36-32(40)30-24-13-23(20-11-21(16-37-15-20)26-12-19-5-3-4-6-25(19)38-26)27(39(17-29(34)35)44(2,41)42)14-28(24)43-31(30)18-7-9-22(33)10-8-18/h3-16,29,38H,17H2,1-2H3,(H,36,40).
What are the key properties of 6-[2,2-difluoroethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-5-[5-(1H-indol-2-yl)-3-pyridinyl]-N-methyl-1-benzofuran-3-carboxamide?
6-[2,2-difluoroethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-5-[5-(1H-indol-2-yl)-3-pyridinyl]-N-methyl-1-benzofuran-3-carboxamide has a molecular weight of 618.64 g/mol, XLogP of 6.84, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2,2-difluoroethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-5-[5-(1H-indol-2-yl)-3-pyridinyl]-N-methyl-1-benzofuran-3-carboxamide is sourced from PubChem (CID 89436626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).