2-(4-fluorophenyl)-5-[3-[(1S)-1-(4-fluorophenyl)-2-hydroxyethyl]-2-methyl-4-oxopyrido[3,2-d]pyrimidin-6-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide

C34H29F2N5O6S — CID 121399883

About 2-(4-fluorophenyl)-5-[3-[(1S)-1-(4-fluorophenyl)-2-hydroxyethyl]-2-methyl-4-oxopyrido[3,2-d]pyrimidin-6-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide

2-(4-fluorophenyl)-5-[3-[(1S)-1-(4-fluorophenyl)-2-hydroxyethyl]-2-methyl-4-oxopyrido[3,2-d]pyrimidin-6-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide (PubChem CID 121399883) has the molecular formula C34H29F2N5O6S and a molecular weight of 673.70 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-5-[3-[(1S)-1-(4-fluorophenyl)-2-hydroxyethyl]-2-methyl-4-oxopyrido[3,2-d]pyrimidin-6-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide.

Molecular Properties

• Compound Name: 2-(4-fluorophenyl)-5-[3-[(1S)-1-(4-fluorophenyl)-2-hydroxyethyl]-2-methyl-4-oxopyrido[3,2-d]pyrimidin-6-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
• PubChem CID: 121399883
• Molecular Formula: C34H29F2N5O6S
• Molecular Weight: 673.70 g/mol
• Exact Mass: 673.18
• IUPAC Name: 2-(4-fluorophenyl)-5-[3-[(1S)-1-(4-fluorophenyl)-2-hydroxyethyl]-2-methyl-4-oxopyrido[3,2-d]pyrimidin-6-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
• SMILES: CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3ccc4nc(C)n([C@H](CO)c5ccc(F)cc5)c(=O)c4n3)cc12
• InChI: InChI=1S/C34H29F2N5O6S/c1-18-38-26-14-13-25(39-31(26)34(44)41(18)28(17-42)19-5-9-21(35)10-6-19)23-15-24-29(16-27(23)40(3)48(4,45)46)47-32(30(24)33(43)37-2)20-7-11-22(36)12-8-20/h5-16,28,42H,17H2,1-4H3,(H,37,43)/t28-/m1/s1
• InChIKey: QFYPKAWBRUAVQN-MUUNZHRXSA-N
• XLogP: 4.80
• TPSA: 147.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	673.70
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-5-[3-[(1S)-1-(4-fluorophenyl)-2-hydroxyethyl]-2-methyl-4-oxopyrido[3,2-d]pyrimidin-6-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?

The IUPAC name of 2-(4-fluorophenyl)-5-[3-[(1S)-1-(4-fluorophenyl)-2-hydroxyethyl]-2-methyl-4-oxopyrido[3,2-d]pyrimidin-6-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide (CID 121399883) is 2-(4-fluorophenyl)-5-[3-[(1S)-1-(4-fluorophenyl)-2-hydroxyethyl]-2-methyl-4-oxopyrido[3,2-d]pyrimidin-6-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide.

What is the SMILES notation for 2-(4-fluorophenyl)-5-[3-[(1S)-1-(4-fluorophenyl)-2-hydroxyethyl]-2-methyl-4-oxopyrido[3,2-d]pyrimidin-6-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?

The canonical SMILES for 2-(4-fluorophenyl)-5-[3-[(1S)-1-(4-fluorophenyl)-2-hydroxyethyl]-2-methyl-4-oxopyrido[3,2-d]pyrimidin-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(-c3ccc4nc(C)n([C@H](CO)c5ccc(F)cc5)c(=O)c4n3)cc12.

What is the InChIKey of 2-(4-fluorophenyl)-5-[3-[(1S)-1-(4-fluorophenyl)-2-hydroxyethyl]-2-methyl-4-oxopyrido[3,2-d]pyrimidin-6-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?

The InChIKey is QFYPKAWBRUAVQN-MUUNZHRXSA-N. The full InChI is InChI=1S/C34H29F2N5O6S/c1-18-38-26-14-13-25(39-31(26)34(44)41(18)28(17-42)19-5-9-21(35)10-6-19)23-15-24-29(16-27(23)40(3)48(4,45)46)47-32(30(24)33(43)37-2)20-7-11-22(36)12-8-20/h5-16,28,42H,17H2,1-4H3,(H,37,43)/t28-/m1/s1.

What are the key properties of 2-(4-fluorophenyl)-5-[3-[(1S)-1-(4-fluorophenyl)-2-hydroxyethyl]-2-methyl-4-oxopyrido[3,2-d]pyrimidin-6-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?

2-(4-fluorophenyl)-5-[3-[(1S)-1-(4-fluorophenyl)-2-hydroxyethyl]-2-methyl-4-oxopyrido[3,2-d]pyrimidin-6-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide has a molecular weight of 673.70 g/mol, XLogP of 4.80, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-fluorophenyl)-5-[3-[(1S)-1-(4-fluorophenyl)-2-hydroxyethyl]-2-methyl-4-oxopyrido[3,2-d]pyrimidin-6-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide is sourced from PubChem (CID 121399883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).