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

C29H22FN5O4S2 — CID 71509402

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

2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-[4-([1,3]thiazolo[4,5-b]pyridin-2-yl)-2-pyridinyl]-1-benzofuran-3-carboxamide (PubChem CID 71509402) has the molecular formula C29H22FN5O4S2 and a molecular weight of 587.66 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-[4-([1,3]thiazolo[4,5-b]pyridin-2-yl)-2-pyridinyl]-1-benzofuran-3-carboxamide.

Molecular Properties

• Compound Name: 2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-[4-([1,3]thiazolo[4,5-b]pyridin-2-yl)-2-pyridinyl]-1-benzofuran-3-carboxamide
• PubChem CID: 71509402
• Molecular Formula: C29H22FN5O4S2
• Molecular Weight: 587.66 g/mol
• Exact Mass: 587.11
• IUPAC Name: 2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-[4-([1,3]thiazolo[4,5-b]pyridin-2-yl)-2-pyridinyl]-1-benzofuran-3-carboxamide
• SMILES: CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3cc(-c4nc5ncccc5s4)ccn3)cc12
• InChI: InChI=1S/C29H22FN5O4S2/c1-31-28(36)25-20-14-19(21-13-17(10-12-32-21)29-34-27-24(40-29)5-4-11-33-27)22(35(2)41(3,37)38)15-23(20)39-26(25)16-6-8-18(30)9-7-16/h4-15H,1-3H3,(H,31,36)
• InChIKey: KBYRIZKITJEPST-UHFFFAOYSA-N
• XLogP: 5.73
• TPSA: 118.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.66
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-[4-([1,3]thiazolo[4,5-b]pyridin-2-yl)-2-pyridinyl]-1-benzofuran-3-carboxamide?

The IUPAC name of 2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-[4-([1,3]thiazolo[4,5-b]pyridin-2-yl)-2-pyridinyl]-1-benzofuran-3-carboxamide (CID 71509402) is 2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-[4-([1,3]thiazolo[4,5-b]pyridin-2-yl)-2-pyridinyl]-1-benzofuran-3-carboxamide.

What is the SMILES notation for 2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-[4-([1,3]thiazolo[4,5-b]pyridin-2-yl)-2-pyridinyl]-1-benzofuran-3-carboxamide?

The canonical SMILES for 2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-[4-([1,3]thiazolo[4,5-b]pyridin-2-yl)-2-pyridinyl]-1-benzofuran-3-carboxamide is CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3cc(-c4nc5ncccc5s4)ccn3)cc12.

What is the InChIKey of 2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-[4-([1,3]thiazolo[4,5-b]pyridin-2-yl)-2-pyridinyl]-1-benzofuran-3-carboxamide?

The InChIKey is KBYRIZKITJEPST-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22FN5O4S2/c1-31-28(36)25-20-14-19(21-13-17(10-12-32-21)29-34-27-24(40-29)5-4-11-33-27)22(35(2)41(3,37)38)15-23(20)39-26(25)16-6-8-18(30)9-7-16/h4-15H,1-3H3,(H,31,36).

What are the key properties of 2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-[4-([1,3]thiazolo[4,5-b]pyridin-2-yl)-2-pyridinyl]-1-benzofuran-3-carboxamide?

2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-[4-([1,3]thiazolo[4,5-b]pyridin-2-yl)-2-pyridinyl]-1-benzofuran-3-carboxamide has a molecular weight of 587.66 g/mol, XLogP of 5.73, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-[4-([1,3]thiazolo[4,5-b]pyridin-2-yl)-2-pyridinyl]-1-benzofuran-3-carboxamide is sourced from PubChem (CID 71509402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).