(E)-3-(6-amino-3-pyridinyl)-N-[[4-[4-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-2-(4-fluorophenyl)phenyl]furan-2-yl]methyl]prop-2-enamide

C37H31F3N4O3 — CID 126611927

About (E)-3-(6-amino-3-pyridinyl)-N-[[4-[4-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-2-(4-fluorophenyl)phenyl]furan-2-yl]methyl]prop-2-enamide

(E)-3-(6-amino-3-pyridinyl)-N-[[4-[4-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-2-(4-fluorophenyl)phenyl]furan-2-yl]methyl]prop-2-enamide (PubChem CID 126611927) has the molecular formula C37H31F3N4O3 and a molecular weight of 636.67 g/mol. Its IUPAC name is (E)-3-(6-amino-3-pyridinyl)-N-[[4-[4-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-2-(4-fluorophenyl)phenyl]furan-2-yl]methyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-(6-amino-3-pyridinyl)-N-[[4-[4-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-2-(4-fluorophenyl)phenyl]furan-2-yl]methyl]prop-2-enamide
• PubChem CID: 126611927
• Molecular Formula: C37H31F3N4O3
• Molecular Weight: 636.67 g/mol
• Exact Mass: 636.23
• IUPAC Name: (E)-3-(6-amino-3-pyridinyl)-N-[[4-[4-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-2-(4-fluorophenyl)phenyl]furan-2-yl]methyl]prop-2-enamide
• SMILES: Nc1ccc(/C=C/C(=O)NCc2cc(-c3ccc(-c4ccc(C(=O)N5CCC(F)(F)CC5)cc4)cc3-c3ccc(F)cc3)co2)cn1
• InChI: InChI=1S/C37H31F3N4O3/c38-30-10-7-26(8-11-30)33-20-28(25-3-5-27(6-4-25)36(46)44-17-15-37(39,40)16-18-44)9-12-32(33)29-19-31(47-23-29)22-43-35(45)14-2-24-1-13-34(41)42-21-24/h1-14,19-21,23H,15-18,22H2,(H2,41,42)(H,43,45)/b14-2+
• InChIKey: FKOLMJNFMFHZKS-JLZUIIAYSA-N
• XLogP: 7.60
• TPSA: 101.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.67
LogP ≤ 5	7.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-(6-amino-3-pyridinyl)-N-[[4-[4-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-2-(4-fluorophenyl)phenyl]furan-2-yl]methyl]prop-2-enamide?

The IUPAC name of (E)-3-(6-amino-3-pyridinyl)-N-[[4-[4-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-2-(4-fluorophenyl)phenyl]furan-2-yl]methyl]prop-2-enamide (CID 126611927) is (E)-3-(6-amino-3-pyridinyl)-N-[[4-[4-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-2-(4-fluorophenyl)phenyl]furan-2-yl]methyl]prop-2-enamide.

What is the SMILES notation for (E)-3-(6-amino-3-pyridinyl)-N-[[4-[4-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-2-(4-fluorophenyl)phenyl]furan-2-yl]methyl]prop-2-enamide?

The canonical SMILES for (E)-3-(6-amino-3-pyridinyl)-N-[[4-[4-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-2-(4-fluorophenyl)phenyl]furan-2-yl]methyl]prop-2-enamide is Nc1ccc(/C=C/C(=O)NCc2cc(-c3ccc(-c4ccc(C(=O)N5CCC(F)(F)CC5)cc4)cc3-c3ccc(F)cc3)co2)cn1.

What is the InChIKey of (E)-3-(6-amino-3-pyridinyl)-N-[[4-[4-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-2-(4-fluorophenyl)phenyl]furan-2-yl]methyl]prop-2-enamide?

The InChIKey is FKOLMJNFMFHZKS-JLZUIIAYSA-N. The full InChI is InChI=1S/C37H31F3N4O3/c38-30-10-7-26(8-11-30)33-20-28(25-3-5-27(6-4-25)36(46)44-17-15-37(39,40)16-18-44)9-12-32(33)29-19-31(47-23-29)22-43-35(45)14-2-24-1-13-34(41)42-21-24/h1-14,19-21,23H,15-18,22H2,(H2,41,42)(H,43,45)/b14-2+.

What are the key properties of (E)-3-(6-amino-3-pyridinyl)-N-[[4-[4-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-2-(4-fluorophenyl)phenyl]furan-2-yl]methyl]prop-2-enamide?

(E)-3-(6-amino-3-pyridinyl)-N-[[4-[4-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-2-(4-fluorophenyl)phenyl]furan-2-yl]methyl]prop-2-enamide has a molecular weight of 636.67 g/mol, XLogP of 7.60, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-(6-amino-3-pyridinyl)-N-[[4-[4-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-2-(4-fluorophenyl)phenyl]furan-2-yl]methyl]prop-2-enamide is sourced from PubChem (CID 126611927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).