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

C36H31ClF2N4O4 — CID 123851624

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

3-(6-amino-3-pyridinyl)-N-[[7-(5-chloro-2-methoxyphenyl)-5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-1-benzofuran-2-yl]methyl]prop-2-enamide (PubChem CID 123851624) has the molecular formula C36H31ClF2N4O4 and a molecular weight of 657.12 g/mol. Its IUPAC name is 3-(6-amino-3-pyridinyl)-N-[[7-(5-chloro-2-methoxyphenyl)-5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-1-benzofuran-2-yl]methyl]prop-2-enamide.

Molecular Properties

• Compound Name: 3-(6-amino-3-pyridinyl)-N-[[7-(5-chloro-2-methoxyphenyl)-5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-1-benzofuran-2-yl]methyl]prop-2-enamide
• PubChem CID: 123851624
• Molecular Formula: C36H31ClF2N4O4
• Molecular Weight: 657.12 g/mol
• Exact Mass: 656.20
• IUPAC Name: 3-(6-amino-3-pyridinyl)-N-[[7-(5-chloro-2-methoxyphenyl)-5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-1-benzofuran-2-yl]methyl]prop-2-enamide
• SMILES: COc1ccc(Cl)cc1-c1cc(-c2ccc(C(=O)N3CCC(F)(F)CC3)cc2)cc2cc(CNC(=O)C=Cc3ccc(N)nc3)oc12
• InChI: InChI=1S/C36H31ClF2N4O4/c1-46-31-9-8-27(37)19-29(31)30-18-25(23-4-6-24(7-5-23)35(45)43-14-12-36(38,39)13-15-43)16-26-17-28(47-34(26)30)21-42-33(44)11-3-22-2-10-32(40)41-20-22/h2-11,16-20H,12-15,21H2,1H3,(H2,40,41)(H,42,44)
• InChIKey: GSUODJVDSQGPAR-UHFFFAOYSA-N
• XLogP: 7.61
• TPSA: 110.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.12
LogP ≤ 5	7.61
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-[[7-(5-chloro-2-methoxyphenyl)-5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-1-benzofuran-2-yl]methyl]prop-2-enamide?

The IUPAC name of 3-(6-amino-3-pyridinyl)-N-[[7-(5-chloro-2-methoxyphenyl)-5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-1-benzofuran-2-yl]methyl]prop-2-enamide (CID 123851624) is 3-(6-amino-3-pyridinyl)-N-[[7-(5-chloro-2-methoxyphenyl)-5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-1-benzofuran-2-yl]methyl]prop-2-enamide.

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

The canonical SMILES for 3-(6-amino-3-pyridinyl)-N-[[7-(5-chloro-2-methoxyphenyl)-5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-1-benzofuran-2-yl]methyl]prop-2-enamide is COc1ccc(Cl)cc1-c1cc(-c2ccc(C(=O)N3CCC(F)(F)CC3)cc2)cc2cc(CNC(=O)C=Cc3ccc(N)nc3)oc12.

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

The InChIKey is GSUODJVDSQGPAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H31ClF2N4O4/c1-46-31-9-8-27(37)19-29(31)30-18-25(23-4-6-24(7-5-23)35(45)43-14-12-36(38,39)13-15-43)16-26-17-28(47-34(26)30)21-42-33(44)11-3-22-2-10-32(40)41-20-22/h2-11,16-20H,12-15,21H2,1H3,(H2,40,41)(H,42,44).

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

3-(6-amino-3-pyridinyl)-N-[[7-(5-chloro-2-methoxyphenyl)-5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-1-benzofuran-2-yl]methyl]prop-2-enamide has a molecular weight of 657.12 g/mol, XLogP of 7.61, 8 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-[[7-(5-chloro-2-methoxyphenyl)-5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-1-benzofuran-2-yl]methyl]prop-2-enamide is sourced from PubChem (CID 123851624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).