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

C27H21ClF2N4O3 — CID 123730351

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

3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-[4-(3,3-difluoroazetidine-1-carbonyl)phenyl]-1-benzofuran-2-yl]methyl]prop-2-enamide (PubChem CID 123730351) has the molecular formula C27H21ClF2N4O3 and a molecular weight of 522.94 g/mol. Its IUPAC name is 3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-[4-(3,3-difluoroazetidine-1-carbonyl)phenyl]-1-benzofuran-2-yl]methyl]prop-2-enamide.

Molecular Properties

• Compound Name: 3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-[4-(3,3-difluoroazetidine-1-carbonyl)phenyl]-1-benzofuran-2-yl]methyl]prop-2-enamide
• PubChem CID: 123730351
• Molecular Formula: C27H21ClF2N4O3
• Molecular Weight: 522.94 g/mol
• Exact Mass: 522.13
• IUPAC Name: 3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-[4-(3,3-difluoroazetidine-1-carbonyl)phenyl]-1-benzofuran-2-yl]methyl]prop-2-enamide
• SMILES: Nc1ccc(C=CC(=O)NCc2cc3cc(-c4ccc(C(=O)N5CC(F)(F)C5)cc4)cc(Cl)c3o2)cn1
• InChI: InChI=1S/C27H21ClF2N4O3/c28-22-11-19(17-3-5-18(6-4-17)26(36)34-14-27(29,30)15-34)9-20-10-21(37-25(20)22)13-33-24(35)8-2-16-1-7-23(31)32-12-16/h1-12H,13-15H2,(H2,31,32)(H,33,35)
• InChIKey: BJKSZODITCHQPY-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 101.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.94
LogP ≤ 5	5.15
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 3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-[4-(3,3-difluoroazetidine-1-carbonyl)phenyl]-1-benzofuran-2-yl]methyl]prop-2-enamide?

The IUPAC name of 3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-[4-(3,3-difluoroazetidine-1-carbonyl)phenyl]-1-benzofuran-2-yl]methyl]prop-2-enamide (CID 123730351) is 3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-[4-(3,3-difluoroazetidine-1-carbonyl)phenyl]-1-benzofuran-2-yl]methyl]prop-2-enamide.

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

The canonical SMILES for 3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-[4-(3,3-difluoroazetidine-1-carbonyl)phenyl]-1-benzofuran-2-yl]methyl]prop-2-enamide is Nc1ccc(C=CC(=O)NCc2cc3cc(-c4ccc(C(=O)N5CC(F)(F)C5)cc4)cc(Cl)c3o2)cn1.

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

The InChIKey is BJKSZODITCHQPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21ClF2N4O3/c28-22-11-19(17-3-5-18(6-4-17)26(36)34-14-27(29,30)15-34)9-20-10-21(37-25(20)22)13-33-24(35)8-2-16-1-7-23(31)32-12-16/h1-12H,13-15H2,(H2,31,32)(H,33,35).

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

3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-[4-(3,3-difluoroazetidine-1-carbonyl)phenyl]-1-benzofuran-2-yl]methyl]prop-2-enamide has a molecular weight of 522.94 g/mol, XLogP of 5.15, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-[4-(3,3-difluoroazetidine-1-carbonyl)phenyl]-1-benzofuran-2-yl]methyl]prop-2-enamide is sourced from PubChem (CID 123730351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).