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

C30H23F2N5O4S — CID 71509461

IUPAC2-(4-fluorophenyl)-5-[3-(4-fluorophenyl)imidazo[4,5-b]pyridin-5-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(-c3ccc4ncn(-c5ccc(F)cc5)c4n3)cc12
InChIInChI=1S/C30H23F2N5O4S/c1-33-30(38)27-22-14-21(23-12-13-24-29(35-23)37(16-34-24)20-10-8-19(32)9-11-20)25(36(2)42(3,39)40)15-26(22)41-28(27)17-4-6-18(31)7-5-17/h4-16H,1-3H3,(H,33,38)
InChIKeyFLVGRRUWYCRJHJ-UHFFFAOYSA-N
MW587.61 g/mol
LogP5.53
Rot. Bonds6

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

2-(4-fluorophenyl)-5-[3-(4-fluorophenyl)imidazo[4,5-b]pyridin-5-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide (PubChem CID 71509461) has the molecular formula C30H23F2N5O4S and a molecular weight of 587.61 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-5-[3-(4-fluorophenyl)imidazo[4,5-b]pyridin-5-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide.

Molecular Properties

Compound Name2-(4-fluorophenyl)-5-[3-(4-fluorophenyl)imidazo[4,5-b]pyridin-5-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
PubChem CID71509461
Molecular FormulaC30H23F2N5O4S
Molecular Weight587.61 g/mol
Exact Mass587.14
IUPAC Name2-(4-fluorophenyl)-5-[3-(4-fluorophenyl)imidazo[4,5-b]pyridin-5-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(-c3ccc4ncn(-c5ccc(F)cc5)c4n3)cc12
InChIInChI=1S/C30H23F2N5O4S/c1-33-30(38)27-22-14-21(23-12-13-24-29(35-23)37(16-34-24)20-10-8-19(32)9-11-20)25(36(2)42(3,39)40)15-26(22)41-28(27)17-4-6-18(31)7-5-17/h4-16H,1-3H3,(H,33,38)
InChIKeyFLVGRRUWYCRJHJ-UHFFFAOYSA-N
XLogP5.53
TPSA110.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.61
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-5-[3-(4-fluorophenyl)imidazo[4,5-b]pyridin-5-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?
The IUPAC name of 2-(4-fluorophenyl)-5-[3-(4-fluorophenyl)imidazo[4,5-b]pyridin-5-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide (CID 71509461) is 2-(4-fluorophenyl)-5-[3-(4-fluorophenyl)imidazo[4,5-b]pyridin-5-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide.
What is the SMILES notation for 2-(4-fluorophenyl)-5-[3-(4-fluorophenyl)imidazo[4,5-b]pyridin-5-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?
The canonical SMILES for 2-(4-fluorophenyl)-5-[3-(4-fluorophenyl)imidazo[4,5-b]pyridin-5-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(-c3ccc4ncn(-c5ccc(F)cc5)c4n3)cc12.
What is the InChIKey of 2-(4-fluorophenyl)-5-[3-(4-fluorophenyl)imidazo[4,5-b]pyridin-5-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?
The InChIKey is FLVGRRUWYCRJHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23F2N5O4S/c1-33-30(38)27-22-14-21(23-12-13-24-29(35-23)37(16-34-24)20-10-8-19(32)9-11-20)25(36(2)42(3,39)40)15-26(22)41-28(27)17-4-6-18(31)7-5-17/h4-16H,1-3H3,(H,33,38).
What are the key properties of 2-(4-fluorophenyl)-5-[3-(4-fluorophenyl)imidazo[4,5-b]pyridin-5-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?
2-(4-fluorophenyl)-5-[3-(4-fluorophenyl)imidazo[4,5-b]pyridin-5-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide has a molecular weight of 587.61 g/mol, XLogP of 5.53, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-5-[3-(4-fluorophenyl)imidazo[4,5-b]pyridin-5-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide is sourced from PubChem (CID 71509461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).