N-[[5-[5-(4,4-difluoropiperidine-1-carbonyl)-3-fluoro-2-pyridinyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]methyl]formamide;5-[(E)-prop-1-enyl]pyridin-2-amine

C35H31F4N5O3 — CID 144770780

About N-[[5-[5-(4,4-difluoropiperidine-1-carbonyl)-3-fluoro-2-pyridinyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]methyl]formamide;5-[(E)-prop-1-enyl]pyridin-2-amine

N-[[5-[5-(4,4-difluoropiperidine-1-carbonyl)-3-fluoro-2-pyridinyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]methyl]formamide;5-[(E)-prop-1-enyl]pyridin-2-amine (PubChem CID 144770780) has the molecular formula C35H31F4N5O3 and a molecular weight of 645.66 g/mol. Its IUPAC name is N-[[5-[5-(4,4-difluoropiperidine-1-carbonyl)-3-fluoro-2-pyridinyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]methyl]formamide;5-[(E)-prop-1-enyl]pyridin-2-amine.

Molecular Properties

• Compound Name: N-[[5-[5-(4,4-difluoropiperidine-1-carbonyl)-3-fluoro-2-pyridinyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]methyl]formamide;5-[(E)-prop-1-enyl]pyridin-2-amine
• PubChem CID: 144770780
• Molecular Formula: C35H31F4N5O3
• Molecular Weight: 645.66 g/mol
• Exact Mass: 645.24
• IUPAC Name: N-[[5-[5-(4,4-difluoropiperidine-1-carbonyl)-3-fluoro-2-pyridinyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]methyl]formamide;5-[(E)-prop-1-enyl]pyridin-2-amine
• SMILES: C/C=C/c1ccc(N)nc1.O=CNCc1cc2cc(-c3ncc(C(=O)N4CCC(F)(F)CC4)cc3F)cc(-c3ccc(F)cc3)c2o1
• InChI: InChI=1S/C27H21F4N3O3.C8H10N2/c28-20-3-1-16(2-4-20)22-11-17(9-18-10-21(14-32-15-35)37-25(18)22)24-23(29)12-19(13-33-24)26(36)34-7-5-27(30,31)6-8-34;1-2-3-7-4-5-8(9)10-6-7/h1-4,9-13,15H,5-8,14H2,(H,32,35);2-6H,1H3,(H2,9,10)/b;3-2+
• InChIKey: FKBVGJQPADEFIJ-ZPYUXNTASA-N
• XLogP: 7.25
• TPSA: 114.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.66
LogP ≤ 5	7.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[5-[5-(4,4-difluoropiperidine-1-carbonyl)-3-fluoro-2-pyridinyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]methyl]formamide;5-[(E)-prop-1-enyl]pyridin-2-amine?

The IUPAC name of N-[[5-[5-(4,4-difluoropiperidine-1-carbonyl)-3-fluoro-2-pyridinyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]methyl]formamide;5-[(E)-prop-1-enyl]pyridin-2-amine (CID 144770780) is N-[[5-[5-(4,4-difluoropiperidine-1-carbonyl)-3-fluoro-2-pyridinyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]methyl]formamide;5-[(E)-prop-1-enyl]pyridin-2-amine.

What is the SMILES notation for N-[[5-[5-(4,4-difluoropiperidine-1-carbonyl)-3-fluoro-2-pyridinyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]methyl]formamide;5-[(E)-prop-1-enyl]pyridin-2-amine?

The canonical SMILES for N-[[5-[5-(4,4-difluoropiperidine-1-carbonyl)-3-fluoro-2-pyridinyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]methyl]formamide;5-[(E)-prop-1-enyl]pyridin-2-amine is C/C=C/c1ccc(N)nc1.O=CNCc1cc2cc(-c3ncc(C(=O)N4CCC(F)(F)CC4)cc3F)cc(-c3ccc(F)cc3)c2o1.

What is the InChIKey of N-[[5-[5-(4,4-difluoropiperidine-1-carbonyl)-3-fluoro-2-pyridinyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]methyl]formamide;5-[(E)-prop-1-enyl]pyridin-2-amine?

The InChIKey is FKBVGJQPADEFIJ-ZPYUXNTASA-N. The full InChI is InChI=1S/C27H21F4N3O3.C8H10N2/c28-20-3-1-16(2-4-20)22-11-17(9-18-10-21(14-32-15-35)37-25(18)22)24-23(29)12-19(13-33-24)26(36)34-7-5-27(30,31)6-8-34;1-2-3-7-4-5-8(9)10-6-7/h1-4,9-13,15H,5-8,14H2,(H,32,35);2-6H,1H3,(H2,9,10)/b;3-2+.

What are the key properties of N-[[5-[5-(4,4-difluoropiperidine-1-carbonyl)-3-fluoro-2-pyridinyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]methyl]formamide;5-[(E)-prop-1-enyl]pyridin-2-amine?

N-[[5-[5-(4,4-difluoropiperidine-1-carbonyl)-3-fluoro-2-pyridinyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]methyl]formamide;5-[(E)-prop-1-enyl]pyridin-2-amine has a molecular weight of 645.66 g/mol, XLogP of 7.25, 7 rotatable bonds, 2 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)-3-fluoro-2-pyridinyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]methyl]formamide;5-[(E)-prop-1-enyl]pyridin-2-amine is sourced from PubChem (CID 144770780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).