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

C31H24F2N4O4S — CID 71295606

IUPAC2-(4-fluorophenyl)-5-[1-(4-fluorophenyl)pyrrolo[3,2-b]pyridin-6-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(-c3cnc4ccn(-c5ccc(F)cc5)c4c3)cc12
InChIInChI=1S/C31H24F2N4O4S/c1-34-31(38)29-24-15-23(19-14-27-25(35-17-19)12-13-37(27)22-10-8-21(33)9-11-22)26(36(2)42(3,39)40)16-28(24)41-30(29)18-4-6-20(32)7-5-18/h4-17H,1-3H3,(H,34,38)
InChIKeySMFRLTRKMMFNTA-UHFFFAOYSA-N
MW586.62 g/mol
LogP6.14
Rot. Bonds6

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

2-(4-fluorophenyl)-5-[1-(4-fluorophenyl)pyrrolo[3,2-b]pyridin-6-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide (PubChem CID 71295606) has the molecular formula C31H24F2N4O4S and a molecular weight of 586.62 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-5-[1-(4-fluorophenyl)pyrrolo[3,2-b]pyridin-6-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide.

Molecular Properties

Compound Name2-(4-fluorophenyl)-5-[1-(4-fluorophenyl)pyrrolo[3,2-b]pyridin-6-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
PubChem CID71295606
Molecular FormulaC31H24F2N4O4S
Molecular Weight586.62 g/mol
Exact Mass586.15
IUPAC Name2-(4-fluorophenyl)-5-[1-(4-fluorophenyl)pyrrolo[3,2-b]pyridin-6-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(-c3cnc4ccn(-c5ccc(F)cc5)c4c3)cc12
InChIInChI=1S/C31H24F2N4O4S/c1-34-31(38)29-24-15-23(19-14-27-25(35-17-19)12-13-37(27)22-10-8-21(33)9-11-22)26(36(2)42(3,39)40)16-28(24)41-30(29)18-4-6-20(32)7-5-18/h4-17H,1-3H3,(H,34,38)
InChIKeySMFRLTRKMMFNTA-UHFFFAOYSA-N
XLogP6.14
TPSA97.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.62
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-5-[1-(4-fluorophenyl)pyrrolo[3,2-b]pyridin-6-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?
The IUPAC name of 2-(4-fluorophenyl)-5-[1-(4-fluorophenyl)pyrrolo[3,2-b]pyridin-6-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide (CID 71295606) is 2-(4-fluorophenyl)-5-[1-(4-fluorophenyl)pyrrolo[3,2-b]pyridin-6-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide.
What is the SMILES notation for 2-(4-fluorophenyl)-5-[1-(4-fluorophenyl)pyrrolo[3,2-b]pyridin-6-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?
The canonical SMILES for 2-(4-fluorophenyl)-5-[1-(4-fluorophenyl)pyrrolo[3,2-b]pyridin-6-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(-c3cnc4ccn(-c5ccc(F)cc5)c4c3)cc12.
What is the InChIKey of 2-(4-fluorophenyl)-5-[1-(4-fluorophenyl)pyrrolo[3,2-b]pyridin-6-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?
The InChIKey is SMFRLTRKMMFNTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24F2N4O4S/c1-34-31(38)29-24-15-23(19-14-27-25(35-17-19)12-13-37(27)22-10-8-21(33)9-11-22)26(36(2)42(3,39)40)16-28(24)41-30(29)18-4-6-20(32)7-5-18/h4-17H,1-3H3,(H,34,38).
What are the key properties of 2-(4-fluorophenyl)-5-[1-(4-fluorophenyl)pyrrolo[3,2-b]pyridin-6-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?
2-(4-fluorophenyl)-5-[1-(4-fluorophenyl)pyrrolo[3,2-b]pyridin-6-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide has a molecular weight of 586.62 g/mol, XLogP of 6.14, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-5-[1-(4-fluorophenyl)pyrrolo[3,2-b]pyridin-6-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide is sourced from PubChem (CID 71295606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).