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

C33H28F2N4O4S — CID 126486532

IUPAC6-[2,2-difluoroethyl(methylsulfonyl)amino]-5-[5-(1H-indol-2-yl)-3-pyridinyl]-N-methyl-2-(4-methylphenyl)-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(C)cc2)oc2cc(N(CC(F)F)S(C)(=O)=O)c(-c3cncc(-c4cc5ccccc5[nH]4)c3)cc12
InChIInChI=1S/C33H28F2N4O4S/c1-19-8-10-20(11-9-19)32-31(33(40)36-2)25-14-24(28(15-29(25)43-32)39(18-30(34)35)44(3,41)42)22-12-23(17-37-16-22)27-13-21-6-4-5-7-26(21)38-27/h4-17,30,38H,18H2,1-3H3,(H,36,40)
InChIKeyRWNZWTGECQZFTC-UHFFFAOYSA-N
MW614.67 g/mol
LogP7.01
Rot. Bonds8

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

6-[2,2-difluoroethyl(methylsulfonyl)amino]-5-[5-(1H-indol-2-yl)-3-pyridinyl]-N-methyl-2-(4-methylphenyl)-1-benzofuran-3-carboxamide (PubChem CID 126486532) has the molecular formula C33H28F2N4O4S and a molecular weight of 614.67 g/mol. Its IUPAC name is 6-[2,2-difluoroethyl(methylsulfonyl)amino]-5-[5-(1H-indol-2-yl)-3-pyridinyl]-N-methyl-2-(4-methylphenyl)-1-benzofuran-3-carboxamide.

Molecular Properties

Compound Name6-[2,2-difluoroethyl(methylsulfonyl)amino]-5-[5-(1H-indol-2-yl)-3-pyridinyl]-N-methyl-2-(4-methylphenyl)-1-benzofuran-3-carboxamide
PubChem CID126486532
Molecular FormulaC33H28F2N4O4S
Molecular Weight614.67 g/mol
Exact Mass614.18
IUPAC Name6-[2,2-difluoroethyl(methylsulfonyl)amino]-5-[5-(1H-indol-2-yl)-3-pyridinyl]-N-methyl-2-(4-methylphenyl)-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(C)cc2)oc2cc(N(CC(F)F)S(C)(=O)=O)c(-c3cncc(-c4cc5ccccc5[nH]4)c3)cc12
InChIInChI=1S/C33H28F2N4O4S/c1-19-8-10-20(11-9-19)32-31(33(40)36-2)25-14-24(28(15-29(25)43-32)39(18-30(34)35)44(3,41)42)22-12-23(17-37-16-22)27-13-21-6-4-5-7-26(21)38-27/h4-17,30,38H,18H2,1-3H3,(H,36,40)
InChIKeyRWNZWTGECQZFTC-UHFFFAOYSA-N
XLogP7.01
TPSA108.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.67
LogP ≤ 57.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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
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
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-[ethyl(methylsulfonyl)amino]-N-methyl-2-(4-methylphenyl)-5-phenyl-1-benzofuran-3-carboxamide
CID 162243728
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
N-methyl-2-(4-methylphenyl)-6-[(2-methylphenyl)methyl-methylsulfonylamino]-5-phenyl-1-benzofuran-3-carboxamide
CID 159896457
N-methyl-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-5-(5-thieno[2,3-c]pyridin-2-yl-3-pyridinyl)-1-benzofuran-3-carboxamide
CID 126486489
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
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-[5-(4,4-difluoro-6,7-dihydro-5H-1,3-benzothiazol-2-yl)-3-pyridinyl]-N-methyl-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-1-benzofuran-3-carboxamide
CID 126486437

Frequently Asked Questions

What is the IUPAC name of 6-[2,2-difluoroethyl(methylsulfonyl)amino]-5-[5-(1H-indol-2-yl)-3-pyridinyl]-N-methyl-2-(4-methylphenyl)-1-benzofuran-3-carboxamide?
The IUPAC name of 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) is 6-[2,2-difluoroethyl(methylsulfonyl)amino]-5-[5-(1H-indol-2-yl)-3-pyridinyl]-N-methyl-2-(4-methylphenyl)-1-benzofuran-3-carboxamide.
What is the SMILES notation for 6-[2,2-difluoroethyl(methylsulfonyl)amino]-5-[5-(1H-indol-2-yl)-3-pyridinyl]-N-methyl-2-(4-methylphenyl)-1-benzofuran-3-carboxamide?
The canonical SMILES for 6-[2,2-difluoroethyl(methylsulfonyl)amino]-5-[5-(1H-indol-2-yl)-3-pyridinyl]-N-methyl-2-(4-methylphenyl)-1-benzofuran-3-carboxamide is CNC(=O)c1c(-c2ccc(C)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]-5-[5-(1H-indol-2-yl)-3-pyridinyl]-N-methyl-2-(4-methylphenyl)-1-benzofuran-3-carboxamide?
The InChIKey is RWNZWTGECQZFTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28F2N4O4S/c1-19-8-10-20(11-9-19)32-31(33(40)36-2)25-14-24(28(15-29(25)43-32)39(18-30(34)35)44(3,41)42)22-12-23(17-37-16-22)27-13-21-6-4-5-7-26(21)38-27/h4-17,30,38H,18H2,1-3H3,(H,36,40).
What are the key properties of 6-[2,2-difluoroethyl(methylsulfonyl)amino]-5-[5-(1H-indol-2-yl)-3-pyridinyl]-N-methyl-2-(4-methylphenyl)-1-benzofuran-3-carboxamide?
6-[2,2-difluoroethyl(methylsulfonyl)amino]-5-[5-(1H-indol-2-yl)-3-pyridinyl]-N-methyl-2-(4-methylphenyl)-1-benzofuran-3-carboxamide has a molecular weight of 614.67 g/mol, XLogP of 7.01, 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]-5-[5-(1H-indol-2-yl)-3-pyridinyl]-N-methyl-2-(4-methylphenyl)-1-benzofuran-3-carboxamide is sourced from PubChem (CID 126486532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).