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

C35H32FN5O5S — CID 71510404

IUPAC2-(4-fluorophenyl)-5-[4-(1H-indol-2-yl)-6-morpholin-4-yl-2-pyridinyl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3cc(-c4cc5ccccc5[nH]4)cc(N4CCOCC4)n3)cc12
InChIInChI=1S/C35H32FN5O5S/c1-37-35(42)33-26-19-25(30(40(2)47(3,43)44)20-31(26)46-34(33)21-8-10-24(36)11-9-21)29-17-23(18-32(39-29)41-12-14-45-15-13-41)28-16-22-6-4-5-7-27(22)38-28/h4-11,16-20,38H,12-15H2,1-3H3,(H,37,42)
InChIKeyCIYXXEZDSKWQAT-UHFFFAOYSA-N
MW653.74 g/mol
LogP6.04
Rot. Bonds7

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

2-(4-fluorophenyl)-5-[4-(1H-indol-2-yl)-6-morpholin-4-yl-2-pyridinyl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide (PubChem CID 71510404) has the molecular formula C35H32FN5O5S and a molecular weight of 653.74 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-5-[4-(1H-indol-2-yl)-6-morpholin-4-yl-2-pyridinyl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide.

Molecular Properties

Compound Name2-(4-fluorophenyl)-5-[4-(1H-indol-2-yl)-6-morpholin-4-yl-2-pyridinyl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
PubChem CID71510404
Molecular FormulaC35H32FN5O5S
Molecular Weight653.74 g/mol
Exact Mass653.21
IUPAC Name2-(4-fluorophenyl)-5-[4-(1H-indol-2-yl)-6-morpholin-4-yl-2-pyridinyl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3cc(-c4cc5ccccc5[nH]4)cc(N4CCOCC4)n3)cc12
InChIInChI=1S/C35H32FN5O5S/c1-37-35(42)33-26-19-25(30(40(2)47(3,43)44)20-31(26)46-34(33)21-8-10-24(36)11-9-21)29-17-23(18-32(39-29)41-12-14-45-15-13-41)28-16-22-6-4-5-7-27(22)38-28/h4-11,16-20,38H,12-15H2,1-3H3,(H,37,42)
InChIKeyCIYXXEZDSKWQAT-UHFFFAOYSA-N
XLogP6.04
TPSA120.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.74
LogP ≤ 56.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-5-[4-(1H-indol-2-yl)-6-morpholin-4-yl-2-pyridinyl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?
The IUPAC name of 2-(4-fluorophenyl)-5-[4-(1H-indol-2-yl)-6-morpholin-4-yl-2-pyridinyl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide (CID 71510404) is 2-(4-fluorophenyl)-5-[4-(1H-indol-2-yl)-6-morpholin-4-yl-2-pyridinyl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide.
What is the SMILES notation for 2-(4-fluorophenyl)-5-[4-(1H-indol-2-yl)-6-morpholin-4-yl-2-pyridinyl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?
The canonical SMILES for 2-(4-fluorophenyl)-5-[4-(1H-indol-2-yl)-6-morpholin-4-yl-2-pyridinyl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide is CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3cc(-c4cc5ccccc5[nH]4)cc(N4CCOCC4)n3)cc12.
What is the InChIKey of 2-(4-fluorophenyl)-5-[4-(1H-indol-2-yl)-6-morpholin-4-yl-2-pyridinyl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?
The InChIKey is CIYXXEZDSKWQAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32FN5O5S/c1-37-35(42)33-26-19-25(30(40(2)47(3,43)44)20-31(26)46-34(33)21-8-10-24(36)11-9-21)29-17-23(18-32(39-29)41-12-14-45-15-13-41)28-16-22-6-4-5-7-27(22)38-28/h4-11,16-20,38H,12-15H2,1-3H3,(H,37,42).
What are the key properties of 2-(4-fluorophenyl)-5-[4-(1H-indol-2-yl)-6-morpholin-4-yl-2-pyridinyl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?
2-(4-fluorophenyl)-5-[4-(1H-indol-2-yl)-6-morpholin-4-yl-2-pyridinyl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide has a molecular weight of 653.74 g/mol, XLogP of 6.04, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-5-[4-(1H-indol-2-yl)-6-morpholin-4-yl-2-pyridinyl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide is sourced from PubChem (CID 71510404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).