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

C35H32FN5O6S — CID 53378941

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

2-(4-fluorophenyl)-N-methyl-6-[methylsulfonyl(2-morpholin-4-ylethyl)amino]-5-[3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-1-benzofuran-3-carboxamide (PubChem CID 53378941) has the molecular formula C35H32FN5O6S and a molecular weight of 669.74 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-N-methyl-6-[methylsulfonyl(2-morpholin-4-ylethyl)amino]-5-[3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-1-benzofuran-3-carboxamide.

Molecular Properties

• Compound Name: 2-(4-fluorophenyl)-N-methyl-6-[methylsulfonyl(2-morpholin-4-ylethyl)amino]-5-[3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-1-benzofuran-3-carboxamide
• PubChem CID: 53378941
• Molecular Formula: C35H32FN5O6S
• Molecular Weight: 669.74 g/mol
• Exact Mass: 669.21
• IUPAC Name: 2-(4-fluorophenyl)-N-methyl-6-[methylsulfonyl(2-morpholin-4-ylethyl)amino]-5-[3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-1-benzofuran-3-carboxamide
• SMILES: CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(CCN3CCOCC3)S(C)(=O)=O)c(-c3cccc(-c4nc5ncccc5o4)c3)cc12
• InChI: InChI=1S/C35H32FN5O6S/c1-37-34(42)31-27-20-26(23-5-3-6-24(19-23)35-39-33-29(47-35)7-4-12-38-33)28(21-30(27)46-32(31)22-8-10-25(36)11-9-22)41(48(2,43)44)14-13-40-15-17-45-18-16-40/h3-12,19-21H,13-18H2,1-2H3,(H,37,42)
• InChIKey: QKYMIHFCAZUZAX-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 131.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.74
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 2-(4-fluorophenyl)-N-methyl-6-[methylsulfonyl(2-morpholin-4-ylethyl)amino]-5-[3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-1-benzofuran-3-carboxamide (CID 53378941) is 2-(4-fluorophenyl)-N-methyl-6-[methylsulfonyl(2-morpholin-4-ylethyl)amino]-5-[3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-1-benzofuran-3-carboxamide.

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

The canonical SMILES for 2-(4-fluorophenyl)-N-methyl-6-[methylsulfonyl(2-morpholin-4-ylethyl)amino]-5-[3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-1-benzofuran-3-carboxamide is CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(CCN3CCOCC3)S(C)(=O)=O)c(-c3cccc(-c4nc5ncccc5o4)c3)cc12.

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

The InChIKey is QKYMIHFCAZUZAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32FN5O6S/c1-37-34(42)31-27-20-26(23-5-3-6-24(19-23)35-39-33-29(47-35)7-4-12-38-33)28(21-30(27)46-32(31)22-8-10-25(36)11-9-22)41(48(2,43)44)14-13-40-15-17-45-18-16-40/h3-12,19-21H,13-18H2,1-2H3,(H,37,42).

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

2-(4-fluorophenyl)-N-methyl-6-[methylsulfonyl(2-morpholin-4-ylethyl)amino]-5-[3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-1-benzofuran-3-carboxamide has a molecular weight of 669.74 g/mol, XLogP of 5.57, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-fluorophenyl)-N-methyl-6-[methylsulfonyl(2-morpholin-4-ylethyl)amino]-5-[3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-1-benzofuran-3-carboxamide is sourced from PubChem (CID 53378941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).