2-[(4-fluorophenyl)methyl]-5-[2-methyl-5-[[1-(1,5-naphthyridin-2-yl)cyclopropyl]carbamoyl]phenyl]-1-benzofuran-3-carboxamide

C35H27FN4O3 — CID 123186297

About 2-[(4-fluorophenyl)methyl]-5-[2-methyl-5-[[1-(1,5-naphthyridin-2-yl)cyclopropyl]carbamoyl]phenyl]-1-benzofuran-3-carboxamide

2-[(4-fluorophenyl)methyl]-5-[2-methyl-5-[[1-(1,5-naphthyridin-2-yl)cyclopropyl]carbamoyl]phenyl]-1-benzofuran-3-carboxamide (PubChem CID 123186297) has the molecular formula C35H27FN4O3 and a molecular weight of 570.62 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)methyl]-5-[2-methyl-5-[[1-(1,5-naphthyridin-2-yl)cyclopropyl]carbamoyl]phenyl]-1-benzofuran-3-carboxamide.

Molecular Properties

• Compound Name: 2-[(4-fluorophenyl)methyl]-5-[2-methyl-5-[[1-(1,5-naphthyridin-2-yl)cyclopropyl]carbamoyl]phenyl]-1-benzofuran-3-carboxamide
• PubChem CID: 123186297
• Molecular Formula: C35H27FN4O3
• Molecular Weight: 570.62 g/mol
• Exact Mass: 570.21
• IUPAC Name: 2-[(4-fluorophenyl)methyl]-5-[2-methyl-5-[[1-(1,5-naphthyridin-2-yl)cyclopropyl]carbamoyl]phenyl]-1-benzofuran-3-carboxamide
• SMILES: Cc1ccc(C(=O)NC2(c3ccc4ncccc4n3)CC2)cc1-c1ccc2oc(Cc3ccc(F)cc3)c(C(N)=O)c2c1
• InChI: InChI=1S/C35H27FN4O3/c1-20-4-7-23(34(42)40-35(14-15-35)31-13-11-27-28(39-31)3-2-16-38-27)19-25(20)22-8-12-29-26(18-22)32(33(37)41)30(43-29)17-21-5-9-24(36)10-6-21/h2-13,16,18-19H,14-15,17H2,1H3,(H2,37,41)(H,40,42)
• InChIKey: NDUYKEXCTQGYCK-UHFFFAOYSA-N
• XLogP: 6.60
• TPSA: 111.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.62
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)methyl]-5-[2-methyl-5-[[1-(1,5-naphthyridin-2-yl)cyclopropyl]carbamoyl]phenyl]-1-benzofuran-3-carboxamide?

The IUPAC name of 2-[(4-fluorophenyl)methyl]-5-[2-methyl-5-[[1-(1,5-naphthyridin-2-yl)cyclopropyl]carbamoyl]phenyl]-1-benzofuran-3-carboxamide (CID 123186297) is 2-[(4-fluorophenyl)methyl]-5-[2-methyl-5-[[1-(1,5-naphthyridin-2-yl)cyclopropyl]carbamoyl]phenyl]-1-benzofuran-3-carboxamide.

What is the SMILES notation for 2-[(4-fluorophenyl)methyl]-5-[2-methyl-5-[[1-(1,5-naphthyridin-2-yl)cyclopropyl]carbamoyl]phenyl]-1-benzofuran-3-carboxamide?

The canonical SMILES for 2-[(4-fluorophenyl)methyl]-5-[2-methyl-5-[[1-(1,5-naphthyridin-2-yl)cyclopropyl]carbamoyl]phenyl]-1-benzofuran-3-carboxamide is Cc1ccc(C(=O)NC2(c3ccc4ncccc4n3)CC2)cc1-c1ccc2oc(Cc3ccc(F)cc3)c(C(N)=O)c2c1.

What is the InChIKey of 2-[(4-fluorophenyl)methyl]-5-[2-methyl-5-[[1-(1,5-naphthyridin-2-yl)cyclopropyl]carbamoyl]phenyl]-1-benzofuran-3-carboxamide?

The InChIKey is NDUYKEXCTQGYCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H27FN4O3/c1-20-4-7-23(34(42)40-35(14-15-35)31-13-11-27-28(39-31)3-2-16-38-27)19-25(20)22-8-12-29-26(18-22)32(33(37)41)30(43-29)17-21-5-9-24(36)10-6-21/h2-13,16,18-19H,14-15,17H2,1H3,(H2,37,41)(H,40,42).

What are the key properties of 2-[(4-fluorophenyl)methyl]-5-[2-methyl-5-[[1-(1,5-naphthyridin-2-yl)cyclopropyl]carbamoyl]phenyl]-1-benzofuran-3-carboxamide?

2-[(4-fluorophenyl)methyl]-5-[2-methyl-5-[[1-(1,5-naphthyridin-2-yl)cyclopropyl]carbamoyl]phenyl]-1-benzofuran-3-carboxamide has a molecular weight of 570.62 g/mol, XLogP of 6.60, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-fluorophenyl)methyl]-5-[2-methyl-5-[[1-(1,5-naphthyridin-2-yl)cyclopropyl]carbamoyl]phenyl]-1-benzofuran-3-carboxamide is sourced from PubChem (CID 123186297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).