2-(4-fluorophenyl)-5-[6-[(4-fluorophenyl)methyl]-7-oxo-5H-pyrrolo[3,4-b]pyridin-2-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide

C32H26F2N4O5S — CID 87054983

IUPAC2-(4-fluorophenyl)-5-[6-[(4-fluorophenyl)methyl]-7-oxo-5H-pyrrolo[3,4-b]pyridin-2-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3ccc4c(n3)C(=O)N(Cc3ccc(F)cc3)C4)cc12
InChIInChI=1S/C32H26F2N4O5S/c1-35-31(39)28-24-14-23(25-13-8-20-17-38(32(40)29(20)36-25)16-18-4-9-21(33)10-5-18)26(37(2)44(3,41)42)15-27(24)43-30(28)19-6-11-22(34)12-7-19/h4-15H,16-17H2,1-3H3,(H,35,39)
InChIKeyYUXCQMTZGXAHRI-UHFFFAOYSA-N
MW616.65 g/mol
LogP5.35
Rot. Bonds7

About 2-(4-fluorophenyl)-5-[6-[(4-fluorophenyl)methyl]-7-oxo-5H-pyrrolo[3,4-b]pyridin-2-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide

2-(4-fluorophenyl)-5-[6-[(4-fluorophenyl)methyl]-7-oxo-5H-pyrrolo[3,4-b]pyridin-2-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide (PubChem CID 87054983) has the molecular formula C32H26F2N4O5S and a molecular weight of 616.65 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-5-[6-[(4-fluorophenyl)methyl]-7-oxo-5H-pyrrolo[3,4-b]pyridin-2-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide.

Molecular Properties

Compound Name2-(4-fluorophenyl)-5-[6-[(4-fluorophenyl)methyl]-7-oxo-5H-pyrrolo[3,4-b]pyridin-2-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
PubChem CID87054983
Molecular FormulaC32H26F2N4O5S
Molecular Weight616.65 g/mol
Exact Mass616.16
IUPAC Name2-(4-fluorophenyl)-5-[6-[(4-fluorophenyl)methyl]-7-oxo-5H-pyrrolo[3,4-b]pyridin-2-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3ccc4c(n3)C(=O)N(Cc3ccc(F)cc3)C4)cc12
InChIInChI=1S/C32H26F2N4O5S/c1-35-31(39)28-24-14-23(25-13-8-20-17-38(32(40)29(20)36-25)16-18-4-9-21(33)10-5-18)26(37(2)44(3,41)42)15-27(24)43-30(28)19-6-11-22(34)12-7-19/h4-15H,16-17H2,1-3H3,(H,35,39)
InChIKeyYUXCQMTZGXAHRI-UHFFFAOYSA-N
XLogP5.35
TPSA112.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.65
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-(4-fluorophenyl)-5-[6-[(4-fluorophenyl)methyl]-7-oxo-5H-pyrrolo[3,4-b]pyridin-2-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-5-[6-[(4-fluorophenyl)methyl]-7-oxo-5H-pyrrolo[3,4-b]pyridin-2-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?
The IUPAC name of 2-(4-fluorophenyl)-5-[6-[(4-fluorophenyl)methyl]-7-oxo-5H-pyrrolo[3,4-b]pyridin-2-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide (CID 87054983) is 2-(4-fluorophenyl)-5-[6-[(4-fluorophenyl)methyl]-7-oxo-5H-pyrrolo[3,4-b]pyridin-2-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide.
What is the SMILES notation for 2-(4-fluorophenyl)-5-[6-[(4-fluorophenyl)methyl]-7-oxo-5H-pyrrolo[3,4-b]pyridin-2-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?
The canonical SMILES for 2-(4-fluorophenyl)-5-[6-[(4-fluorophenyl)methyl]-7-oxo-5H-pyrrolo[3,4-b]pyridin-2-yl]-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(-c3ccc4c(n3)C(=O)N(Cc3ccc(F)cc3)C4)cc12.
What is the InChIKey of 2-(4-fluorophenyl)-5-[6-[(4-fluorophenyl)methyl]-7-oxo-5H-pyrrolo[3,4-b]pyridin-2-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?
The InChIKey is YUXCQMTZGXAHRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26F2N4O5S/c1-35-31(39)28-24-14-23(25-13-8-20-17-38(32(40)29(20)36-25)16-18-4-9-21(33)10-5-18)26(37(2)44(3,41)42)15-27(24)43-30(28)19-6-11-22(34)12-7-19/h4-15H,16-17H2,1-3H3,(H,35,39).
What are the key properties of 2-(4-fluorophenyl)-5-[6-[(4-fluorophenyl)methyl]-7-oxo-5H-pyrrolo[3,4-b]pyridin-2-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?
2-(4-fluorophenyl)-5-[6-[(4-fluorophenyl)methyl]-7-oxo-5H-pyrrolo[3,4-b]pyridin-2-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide has a molecular weight of 616.65 g/mol, XLogP of 5.35, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-5-[6-[(4-fluorophenyl)methyl]-7-oxo-5H-pyrrolo[3,4-b]pyridin-2-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide is sourced from PubChem (CID 87054983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).