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

C28H25ClF2N4O4 — CID 123709484

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

3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-[2,3-difluoro-4-(morpholine-4-carbonyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide (PubChem CID 123709484) has the molecular formula C28H25ClF2N4O4 and a molecular weight of 554.98 g/mol. Its IUPAC name is 3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-[2,3-difluoro-4-(morpholine-4-carbonyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide.

Molecular Properties

• Compound Name: 3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-[2,3-difluoro-4-(morpholine-4-carbonyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide
• PubChem CID: 123709484
• Molecular Formula: C28H25ClF2N4O4
• Molecular Weight: 554.98 g/mol
• Exact Mass: 554.15
• IUPAC Name: 3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-[2,3-difluoro-4-(morpholine-4-carbonyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide
• SMILES: Nc1ccc(C=CC(=O)NCC2Cc3cc(-c4ccc(C(=O)N5CCOCC5)c(F)c4F)cc(Cl)c3O2)cn1
• InChI: InChI=1S/C28H25ClF2N4O4/c29-22-13-17(20-3-4-21(26(31)25(20)30)28(37)35-7-9-38-10-8-35)11-18-12-19(39-27(18)22)15-34-24(36)6-2-16-1-5-23(32)33-14-16/h1-6,11,13-14,19H,7-10,12,15H2,(H2,32,33)(H,34,36)
• InChIKey: UCPKJYUDDOUWCY-UHFFFAOYSA-N
• XLogP: 3.87
• TPSA: 106.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.98
LogP ≤ 5	3.87
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-chloro-5-[2,3-difluoro-4-(morpholine-4-carbonyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide?

The IUPAC name of 3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-[2,3-difluoro-4-(morpholine-4-carbonyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide (CID 123709484) is 3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-[2,3-difluoro-4-(morpholine-4-carbonyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide.

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

The canonical SMILES for 3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-[2,3-difluoro-4-(morpholine-4-carbonyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide is Nc1ccc(C=CC(=O)NCC2Cc3cc(-c4ccc(C(=O)N5CCOCC5)c(F)c4F)cc(Cl)c3O2)cn1.

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

The InChIKey is UCPKJYUDDOUWCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25ClF2N4O4/c29-22-13-17(20-3-4-21(26(31)25(20)30)28(37)35-7-9-38-10-8-35)11-18-12-19(39-27(18)22)15-34-24(36)6-2-16-1-5-23(32)33-14-16/h1-6,11,13-14,19H,7-10,12,15H2,(H2,32,33)(H,34,36).

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

3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-[2,3-difluoro-4-(morpholine-4-carbonyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide has a molecular weight of 554.98 g/mol, XLogP of 3.87, 6 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-chloro-5-[2,3-difluoro-4-(morpholine-4-carbonyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide is sourced from PubChem (CID 123709484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).