3-(6-amino-3-pyridinyl)-N-[[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-pyridin-3-yl-1-benzofuran-2-yl]methyl]prop-2-enamide

C34H29F2N5O3 — CID 123736468

About 3-(6-amino-3-pyridinyl)-N-[[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-pyridin-3-yl-1-benzofuran-2-yl]methyl]prop-2-enamide

3-(6-amino-3-pyridinyl)-N-[[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-pyridin-3-yl-1-benzofuran-2-yl]methyl]prop-2-enamide (PubChem CID 123736468) has the molecular formula C34H29F2N5O3 and a molecular weight of 593.63 g/mol. Its IUPAC name is 3-(6-amino-3-pyridinyl)-N-[[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-pyridin-3-yl-1-benzofuran-2-yl]methyl]prop-2-enamide.

Molecular Properties

• Compound Name: 3-(6-amino-3-pyridinyl)-N-[[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-pyridin-3-yl-1-benzofuran-2-yl]methyl]prop-2-enamide
• PubChem CID: 123736468
• Molecular Formula: C34H29F2N5O3
• Molecular Weight: 593.63 g/mol
• Exact Mass: 593.22
• IUPAC Name: 3-(6-amino-3-pyridinyl)-N-[[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-pyridin-3-yl-1-benzofuran-2-yl]methyl]prop-2-enamide
• SMILES: Nc1ccc(C=CC(=O)NCc2cc3cc(-c4ccc(C(=O)N5CCC(F)(F)CC5)cc4)cc(-c4cccnc4)c3o2)cn1
• InChI: InChI=1S/C34H29F2N5O3/c35-34(36)11-14-41(15-12-34)33(43)24-7-5-23(6-8-24)26-16-27-17-28(44-32(27)29(18-26)25-2-1-13-38-20-25)21-40-31(42)10-4-22-3-9-30(37)39-19-22/h1-10,13,16-20H,11-12,14-15,21H2,(H2,37,39)(H,40,42)
• InChIKey: SVEKCPAXHFMCIC-UHFFFAOYSA-N
• XLogP: 6.34
• TPSA: 114.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.63
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(6-amino-3-pyridinyl)-N-[[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-pyridin-3-yl-1-benzofuran-2-yl]methyl]prop-2-enamide?

The IUPAC name of 3-(6-amino-3-pyridinyl)-N-[[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-pyridin-3-yl-1-benzofuran-2-yl]methyl]prop-2-enamide (CID 123736468) is 3-(6-amino-3-pyridinyl)-N-[[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-pyridin-3-yl-1-benzofuran-2-yl]methyl]prop-2-enamide.

What is the SMILES notation for 3-(6-amino-3-pyridinyl)-N-[[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-pyridin-3-yl-1-benzofuran-2-yl]methyl]prop-2-enamide?

The canonical SMILES for 3-(6-amino-3-pyridinyl)-N-[[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-pyridin-3-yl-1-benzofuran-2-yl]methyl]prop-2-enamide is Nc1ccc(C=CC(=O)NCc2cc3cc(-c4ccc(C(=O)N5CCC(F)(F)CC5)cc4)cc(-c4cccnc4)c3o2)cn1.

What is the InChIKey of 3-(6-amino-3-pyridinyl)-N-[[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-pyridin-3-yl-1-benzofuran-2-yl]methyl]prop-2-enamide?

The InChIKey is SVEKCPAXHFMCIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H29F2N5O3/c35-34(36)11-14-41(15-12-34)33(43)24-7-5-23(6-8-24)26-16-27-17-28(44-32(27)29(18-26)25-2-1-13-38-20-25)21-40-31(42)10-4-22-3-9-30(37)39-19-22/h1-10,13,16-20H,11-12,14-15,21H2,(H2,37,39)(H,40,42).

What are the key properties of 3-(6-amino-3-pyridinyl)-N-[[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-pyridin-3-yl-1-benzofuran-2-yl]methyl]prop-2-enamide?

3-(6-amino-3-pyridinyl)-N-[[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-pyridin-3-yl-1-benzofuran-2-yl]methyl]prop-2-enamide has a molecular weight of 593.63 g/mol, XLogP of 6.34, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(6-amino-3-pyridinyl)-N-[[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-pyridin-3-yl-1-benzofuran-2-yl]methyl]prop-2-enamide is sourced from PubChem (CID 123736468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).