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

C30H22F3N5O4S — CID 71509462

IUPAC5-[3-(3,5-difluorophenyl)imidazo[4,5-b]pyridin-5-yl]-2-(4-fluorophenyl)-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(-c5cc(F)cc(F)c5)c4n3)cc12
InChIInChI=1S/C30H22F3N5O4S/c1-34-30(39)27-22-13-21(23-8-9-24-29(36-23)38(15-35-24)20-11-18(32)10-19(33)12-20)25(37(2)43(3,40)41)14-26(22)42-28(27)16-4-6-17(31)7-5-16/h4-15H,1-3H3,(H,34,39)
InChIKeyUTTNDJKLFOHZDQ-UHFFFAOYSA-N
MW605.60 g/mol
LogP5.67
Rot. Bonds6

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

5-[3-(3,5-difluorophenyl)imidazo[4,5-b]pyridin-5-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide (PubChem CID 71509462) has the molecular formula C30H22F3N5O4S and a molecular weight of 605.60 g/mol. Its IUPAC name is 5-[3-(3,5-difluorophenyl)imidazo[4,5-b]pyridin-5-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide.

Molecular Properties

Compound Name5-[3-(3,5-difluorophenyl)imidazo[4,5-b]pyridin-5-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
PubChem CID71509462
Molecular FormulaC30H22F3N5O4S
Molecular Weight605.60 g/mol
Exact Mass605.13
IUPAC Name5-[3-(3,5-difluorophenyl)imidazo[4,5-b]pyridin-5-yl]-2-(4-fluorophenyl)-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(-c5cc(F)cc(F)c5)c4n3)cc12
InChIInChI=1S/C30H22F3N5O4S/c1-34-30(39)27-22-13-21(23-8-9-24-29(36-23)38(15-35-24)20-11-18(32)10-19(33)12-20)25(37(2)43(3,40)41)14-26(22)42-28(27)16-4-6-17(31)7-5-16/h4-15H,1-3H3,(H,34,39)
InChIKeyUTTNDJKLFOHZDQ-UHFFFAOYSA-N
XLogP5.67
TPSA110.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.60
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(3,5-difluorophenyl)imidazo[4,5-b]pyridin-5-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?
The IUPAC name of 5-[3-(3,5-difluorophenyl)imidazo[4,5-b]pyridin-5-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide (CID 71509462) is 5-[3-(3,5-difluorophenyl)imidazo[4,5-b]pyridin-5-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide.
What is the SMILES notation for 5-[3-(3,5-difluorophenyl)imidazo[4,5-b]pyridin-5-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?
The canonical SMILES for 5-[3-(3,5-difluorophenyl)imidazo[4,5-b]pyridin-5-yl]-2-(4-fluorophenyl)-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(-c5cc(F)cc(F)c5)c4n3)cc12.
What is the InChIKey of 5-[3-(3,5-difluorophenyl)imidazo[4,5-b]pyridin-5-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?
The InChIKey is UTTNDJKLFOHZDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22F3N5O4S/c1-34-30(39)27-22-13-21(23-8-9-24-29(36-23)38(15-35-24)20-11-18(32)10-19(33)12-20)25(37(2)43(3,40)41)14-26(22)42-28(27)16-4-6-17(31)7-5-16/h4-15H,1-3H3,(H,34,39).
What are the key properties of 5-[3-(3,5-difluorophenyl)imidazo[4,5-b]pyridin-5-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?
5-[3-(3,5-difluorophenyl)imidazo[4,5-b]pyridin-5-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide has a molecular weight of 605.60 g/mol, XLogP of 5.67, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(3,5-difluorophenyl)imidazo[4,5-b]pyridin-5-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide is sourced from PubChem (CID 71509462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).