5-[3-[(2,2-difluoro-2-pyridin-2-ylethyl)carbamoyl]phenyl]-6-(ethylamino)-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide

C32H27F3N4O3 — CID 122503537

About 5-[3-[(2,2-difluoro-2-pyridin-2-ylethyl)carbamoyl]phenyl]-6-(ethylamino)-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide

5-[3-[(2,2-difluoro-2-pyridin-2-ylethyl)carbamoyl]phenyl]-6-(ethylamino)-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide (PubChem CID 122503537) has the molecular formula C32H27F3N4O3 and a molecular weight of 572.59 g/mol. Its IUPAC name is 5-[3-[(2,2-difluoro-2-pyridin-2-ylethyl)carbamoyl]phenyl]-6-(ethylamino)-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide.

Molecular Properties

• Compound Name: 5-[3-[(2,2-difluoro-2-pyridin-2-ylethyl)carbamoyl]phenyl]-6-(ethylamino)-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
• PubChem CID: 122503537
• Molecular Formula: C32H27F3N4O3
• Molecular Weight: 572.59 g/mol
• Exact Mass: 572.20
• IUPAC Name: 5-[3-[(2,2-difluoro-2-pyridin-2-ylethyl)carbamoyl]phenyl]-6-(ethylamino)-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
• SMILES: CCNc1cc2oc(-c3ccc(F)cc3)c(C(=O)NC)c2cc1-c1cccc(C(=O)NCC(F)(F)c2ccccn2)c1
• InChI: InChI=1S/C32H27F3N4O3/c1-3-37-25-17-26-24(28(31(41)36-2)29(42-26)19-10-12-22(33)13-11-19)16-23(25)20-7-6-8-21(15-20)30(40)39-18-32(34,35)27-9-4-5-14-38-27/h4-17,37H,3,18H2,1-2H3,(H,36,41)(H,39,40)
• InChIKey: BCZZKYQPZCBRHD-UHFFFAOYSA-N
• XLogP: 6.61
• TPSA: 96.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.59
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-[3-[(2,2-difluoro-2-pyridin-2-ylethyl)carbamoyl]phenyl]-6-(ethylamino)-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide?

The IUPAC name of 5-[3-[(2,2-difluoro-2-pyridin-2-ylethyl)carbamoyl]phenyl]-6-(ethylamino)-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide (CID 122503537) is 5-[3-[(2,2-difluoro-2-pyridin-2-ylethyl)carbamoyl]phenyl]-6-(ethylamino)-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide.

What is the SMILES notation for 5-[3-[(2,2-difluoro-2-pyridin-2-ylethyl)carbamoyl]phenyl]-6-(ethylamino)-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide?

The canonical SMILES for 5-[3-[(2,2-difluoro-2-pyridin-2-ylethyl)carbamoyl]phenyl]-6-(ethylamino)-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide is CCNc1cc2oc(-c3ccc(F)cc3)c(C(=O)NC)c2cc1-c1cccc(C(=O)NCC(F)(F)c2ccccn2)c1.

What is the InChIKey of 5-[3-[(2,2-difluoro-2-pyridin-2-ylethyl)carbamoyl]phenyl]-6-(ethylamino)-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide?

The InChIKey is BCZZKYQPZCBRHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27F3N4O3/c1-3-37-25-17-26-24(28(31(41)36-2)29(42-26)19-10-12-22(33)13-11-19)16-23(25)20-7-6-8-21(15-20)30(40)39-18-32(34,35)27-9-4-5-14-38-27/h4-17,37H,3,18H2,1-2H3,(H,36,41)(H,39,40).

What are the key properties of 5-[3-[(2,2-difluoro-2-pyridin-2-ylethyl)carbamoyl]phenyl]-6-(ethylamino)-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide?

5-[3-[(2,2-difluoro-2-pyridin-2-ylethyl)carbamoyl]phenyl]-6-(ethylamino)-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide has a molecular weight of 572.59 g/mol, XLogP of 6.61, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[(2,2-difluoro-2-pyridin-2-ylethyl)carbamoyl]phenyl]-6-(ethylamino)-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide is sourced from PubChem (CID 122503537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).