N-[[5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-7-pyridin-4-yl-1-benzofuran-2-yl]methyl]-3-pyridin-3-ylpropanamide

C33H29F2N5O3 — CID 139452086

About N-[[5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-7-pyridin-4-yl-1-benzofuran-2-yl]methyl]-3-pyridin-3-ylpropanamide

N-[[5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-7-pyridin-4-yl-1-benzofuran-2-yl]methyl]-3-pyridin-3-ylpropanamide (PubChem CID 139452086) has the molecular formula C33H29F2N5O3 and a molecular weight of 581.62 g/mol. Its IUPAC name is N-[[5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-7-pyridin-4-yl-1-benzofuran-2-yl]methyl]-3-pyridin-3-ylpropanamide.

Molecular Properties

• Compound Name: N-[[5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-7-pyridin-4-yl-1-benzofuran-2-yl]methyl]-3-pyridin-3-ylpropanamide
• PubChem CID: 139452086
• Molecular Formula: C33H29F2N5O3
• Molecular Weight: 581.62 g/mol
• Exact Mass: 581.22
• IUPAC Name: N-[[5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-7-pyridin-4-yl-1-benzofuran-2-yl]methyl]-3-pyridin-3-ylpropanamide
• SMILES: O=C(CCc1cccnc1)NCc1cc2cc(-c3ccc(C(=O)N4CCC(F)(F)CC4)cn3)cc(-c3ccncc3)c2o1
• InChI: InChI=1S/C33H29F2N5O3/c34-33(35)9-14-40(15-10-33)32(42)24-4-5-29(38-20-24)25-16-26-17-27(21-39-30(41)6-3-22-2-1-11-37-19-22)43-31(26)28(18-25)23-7-12-36-13-8-23/h1-2,4-5,7-8,11-13,16-20H,3,6,9-10,14-15,21H2,(H,39,41)
• InChIKey: WKZPPKFSCCZJPI-UHFFFAOYSA-N
• XLogP: 6.07
• TPSA: 101.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.62
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[[5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-7-pyridin-4-yl-1-benzofuran-2-yl]methyl]-3-pyridin-3-ylpropanamide?

The IUPAC name of N-[[5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-7-pyridin-4-yl-1-benzofuran-2-yl]methyl]-3-pyridin-3-ylpropanamide (CID 139452086) is N-[[5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-7-pyridin-4-yl-1-benzofuran-2-yl]methyl]-3-pyridin-3-ylpropanamide.

What is the SMILES notation for N-[[5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-7-pyridin-4-yl-1-benzofuran-2-yl]methyl]-3-pyridin-3-ylpropanamide?

The canonical SMILES for N-[[5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-7-pyridin-4-yl-1-benzofuran-2-yl]methyl]-3-pyridin-3-ylpropanamide is O=C(CCc1cccnc1)NCc1cc2cc(-c3ccc(C(=O)N4CCC(F)(F)CC4)cn3)cc(-c3ccncc3)c2o1.

What is the InChIKey of N-[[5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-7-pyridin-4-yl-1-benzofuran-2-yl]methyl]-3-pyridin-3-ylpropanamide?

The InChIKey is WKZPPKFSCCZJPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29F2N5O3/c34-33(35)9-14-40(15-10-33)32(42)24-4-5-29(38-20-24)25-16-26-17-27(21-39-30(41)6-3-22-2-1-11-37-19-22)43-31(26)28(18-25)23-7-12-36-13-8-23/h1-2,4-5,7-8,11-13,16-20H,3,6,9-10,14-15,21H2,(H,39,41).

What are the key properties of N-[[5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-7-pyridin-4-yl-1-benzofuran-2-yl]methyl]-3-pyridin-3-ylpropanamide?

N-[[5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-7-pyridin-4-yl-1-benzofuran-2-yl]methyl]-3-pyridin-3-ylpropanamide has a molecular weight of 581.62 g/mol, XLogP of 6.07, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-7-pyridin-4-yl-1-benzofuran-2-yl]methyl]-3-pyridin-3-ylpropanamide is sourced from PubChem (CID 139452086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).