6-[2-fluoroethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-N-methyl-5-[3-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carbonyl)phenyl]-1-benzofuran-3-carboxamide

C32H29F2N5O5S — CID 122500003

About 6-[2-fluoroethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-N-methyl-5-[3-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carbonyl)phenyl]-1-benzofuran-3-carboxamide

6-[2-fluoroethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-N-methyl-5-[3-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carbonyl)phenyl]-1-benzofuran-3-carboxamide (PubChem CID 122500003) has the molecular formula C32H29F2N5O5S and a molecular weight of 633.68 g/mol. Its IUPAC name is 6-[2-fluoroethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-N-methyl-5-[3-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carbonyl)phenyl]-1-benzofuran-3-carboxamide.

Molecular Properties

• Compound Name: 6-[2-fluoroethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-N-methyl-5-[3-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carbonyl)phenyl]-1-benzofuran-3-carboxamide
• PubChem CID: 122500003
• Molecular Formula: C32H29F2N5O5S
• Molecular Weight: 633.68 g/mol
• Exact Mass: 633.19
• IUPAC Name: 6-[2-fluoroethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-N-methyl-5-[3-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carbonyl)phenyl]-1-benzofuran-3-carboxamide
• SMILES: CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(CCF)S(C)(=O)=O)c(-c3cccc(C(=O)N4CCc5[nH]ncc5C4)c3)cc12
• InChI: InChI=1S/C32H29F2N5O5S/c1-35-31(40)29-25-15-24(20-4-3-5-21(14-20)32(41)38-12-10-26-22(18-38)17-36-37-26)27(39(13-11-33)45(2,42)43)16-28(25)44-30(29)19-6-8-23(34)9-7-19/h3-9,14-17H,10-13,18H2,1-2H3,(H,35,40)(H,36,37)
• InChIKey: OIUTVXTYMXJYFL-UHFFFAOYSA-N
• XLogP: 4.92
• TPSA: 128.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	633.68
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-[2-fluoroethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-N-methyl-5-[3-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carbonyl)phenyl]-1-benzofuran-3-carboxamide?

The IUPAC name of 6-[2-fluoroethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-N-methyl-5-[3-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carbonyl)phenyl]-1-benzofuran-3-carboxamide (CID 122500003) is 6-[2-fluoroethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-N-methyl-5-[3-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carbonyl)phenyl]-1-benzofuran-3-carboxamide.

What is the SMILES notation for 6-[2-fluoroethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-N-methyl-5-[3-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carbonyl)phenyl]-1-benzofuran-3-carboxamide?

The canonical SMILES for 6-[2-fluoroethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-N-methyl-5-[3-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carbonyl)phenyl]-1-benzofuran-3-carboxamide is CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(CCF)S(C)(=O)=O)c(-c3cccc(C(=O)N4CCc5[nH]ncc5C4)c3)cc12.

What is the InChIKey of 6-[2-fluoroethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-N-methyl-5-[3-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carbonyl)phenyl]-1-benzofuran-3-carboxamide?

The InChIKey is OIUTVXTYMXJYFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29F2N5O5S/c1-35-31(40)29-25-15-24(20-4-3-5-21(14-20)32(41)38-12-10-26-22(18-38)17-36-37-26)27(39(13-11-33)45(2,42)43)16-28(25)44-30(29)19-6-8-23(34)9-7-19/h3-9,14-17H,10-13,18H2,1-2H3,(H,35,40)(H,36,37).

What are the key properties of 6-[2-fluoroethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-N-methyl-5-[3-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carbonyl)phenyl]-1-benzofuran-3-carboxamide?

6-[2-fluoroethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-N-methyl-5-[3-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carbonyl)phenyl]-1-benzofuran-3-carboxamide has a molecular weight of 633.68 g/mol, XLogP of 4.92, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-fluoroethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-N-methyl-5-[3-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carbonyl)phenyl]-1-benzofuran-3-carboxamide is sourced from PubChem (CID 122500003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).