N-[5-[[4-[2-(4-fluorophenyl)imidazol-1-yl]-2-pyridinyl]amino]-2-(4-morpholin-4-ylpiperidin-1-yl)phenyl]prop-2-enamide

C32H34FN7O2 — CID 162512848

About N-[5-[[4-[2-(4-fluorophenyl)imidazol-1-yl]-2-pyridinyl]amino]-2-(4-morpholin-4-ylpiperidin-1-yl)phenyl]prop-2-enamide

N-[5-[[4-[2-(4-fluorophenyl)imidazol-1-yl]-2-pyridinyl]amino]-2-(4-morpholin-4-ylpiperidin-1-yl)phenyl]prop-2-enamide (PubChem CID 162512848) has the molecular formula C32H34FN7O2 and a molecular weight of 567.67 g/mol. Its IUPAC name is N-[5-[[4-[2-(4-fluorophenyl)imidazol-1-yl]-2-pyridinyl]amino]-2-(4-morpholin-4-ylpiperidin-1-yl)phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[5-[[4-[2-(4-fluorophenyl)imidazol-1-yl]-2-pyridinyl]amino]-2-(4-morpholin-4-ylpiperidin-1-yl)phenyl]prop-2-enamide
• PubChem CID: 162512848
• Molecular Formula: C32H34FN7O2
• Molecular Weight: 567.67 g/mol
• Exact Mass: 567.28
• IUPAC Name: N-[5-[[4-[2-(4-fluorophenyl)imidazol-1-yl]-2-pyridinyl]amino]-2-(4-morpholin-4-ylpiperidin-1-yl)phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2cc(-n3ccnc3-c3ccc(F)cc3)ccn2)ccc1N1CCC(N2CCOCC2)CC1
• InChI: InChI=1S/C32H34FN7O2/c1-2-31(41)37-28-21-25(7-8-29(28)39-14-10-26(11-15-39)38-17-19-42-20-18-38)36-30-22-27(9-12-34-30)40-16-13-35-32(40)23-3-5-24(33)6-4-23/h2-9,12-13,16,21-22,26H,1,10-11,14-15,17-20H2,(H,34,36)(H,37,41)
• InChIKey: YCZJZDWSRCDZEM-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 87.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.67
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-[[4-[2-(4-fluorophenyl)imidazol-1-yl]-2-pyridinyl]amino]-2-(4-morpholin-4-ylpiperidin-1-yl)phenyl]prop-2-enamide?

The IUPAC name of N-[5-[[4-[2-(4-fluorophenyl)imidazol-1-yl]-2-pyridinyl]amino]-2-(4-morpholin-4-ylpiperidin-1-yl)phenyl]prop-2-enamide (CID 162512848) is N-[5-[[4-[2-(4-fluorophenyl)imidazol-1-yl]-2-pyridinyl]amino]-2-(4-morpholin-4-ylpiperidin-1-yl)phenyl]prop-2-enamide.

What is the SMILES notation for N-[5-[[4-[2-(4-fluorophenyl)imidazol-1-yl]-2-pyridinyl]amino]-2-(4-morpholin-4-ylpiperidin-1-yl)phenyl]prop-2-enamide?

The canonical SMILES for N-[5-[[4-[2-(4-fluorophenyl)imidazol-1-yl]-2-pyridinyl]amino]-2-(4-morpholin-4-ylpiperidin-1-yl)phenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2cc(-n3ccnc3-c3ccc(F)cc3)ccn2)ccc1N1CCC(N2CCOCC2)CC1.

What is the InChIKey of N-[5-[[4-[2-(4-fluorophenyl)imidazol-1-yl]-2-pyridinyl]amino]-2-(4-morpholin-4-ylpiperidin-1-yl)phenyl]prop-2-enamide?

The InChIKey is YCZJZDWSRCDZEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34FN7O2/c1-2-31(41)37-28-21-25(7-8-29(28)39-14-10-26(11-15-39)38-17-19-42-20-18-38)36-30-22-27(9-12-34-30)40-16-13-35-32(40)23-3-5-24(33)6-4-23/h2-9,12-13,16,21-22,26H,1,10-11,14-15,17-20H2,(H,34,36)(H,37,41).

What are the key properties of N-[5-[[4-[2-(4-fluorophenyl)imidazol-1-yl]-2-pyridinyl]amino]-2-(4-morpholin-4-ylpiperidin-1-yl)phenyl]prop-2-enamide?

N-[5-[[4-[2-(4-fluorophenyl)imidazol-1-yl]-2-pyridinyl]amino]-2-(4-morpholin-4-ylpiperidin-1-yl)phenyl]prop-2-enamide has a molecular weight of 567.67 g/mol, XLogP of 5.24, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[4-[2-(4-fluorophenyl)imidazol-1-yl]-2-pyridinyl]amino]-2-(4-morpholin-4-ylpiperidin-1-yl)phenyl]prop-2-enamide is sourced from PubChem (CID 162512848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).