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

C33H36FN7O3 — CID 162512903

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

N-[5-[[4-[2-(4-fluorophenyl)imidazol-1-yl]-2-pyridinyl]amino]-4-methoxy-2-(4-morpholin-4-ylpiperidin-1-yl)phenyl]prop-2-enamide (PubChem CID 162512903) has the molecular formula C33H36FN7O3 and a molecular weight of 597.70 g/mol. Its IUPAC name is N-[5-[[4-[2-(4-fluorophenyl)imidazol-1-yl]-2-pyridinyl]amino]-4-methoxy-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]-4-methoxy-2-(4-morpholin-4-ylpiperidin-1-yl)phenyl]prop-2-enamide
• PubChem CID: 162512903
• Molecular Formula: C33H36FN7O3
• Molecular Weight: 597.70 g/mol
• Exact Mass: 597.29
• IUPAC Name: N-[5-[[4-[2-(4-fluorophenyl)imidazol-1-yl]-2-pyridinyl]amino]-4-methoxy-2-(4-morpholin-4-ylpiperidin-1-yl)phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2cc(-n3ccnc3-c3ccc(F)cc3)ccn2)c(OC)cc1N1CCC(N2CCOCC2)CC1
• InChI: InChI=1S/C33H36FN7O3/c1-3-32(42)38-27-21-28(30(43-2)22-29(27)40-13-9-25(10-14-40)39-16-18-44-19-17-39)37-31-20-26(8-11-35-31)41-15-12-36-33(41)23-4-6-24(34)7-5-23/h3-8,11-12,15,20-22,25H,1,9-10,13-14,16-19H2,2H3,(H,35,37)(H,38,42)
• InChIKey: BNUCCPZVGQLXMG-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 96.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.70
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'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]-4-methoxy-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]-4-methoxy-2-(4-morpholin-4-ylpiperidin-1-yl)phenyl]prop-2-enamide (CID 162512903) is N-[5-[[4-[2-(4-fluorophenyl)imidazol-1-yl]-2-pyridinyl]amino]-4-methoxy-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]-4-methoxy-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]-4-methoxy-2-(4-morpholin-4-ylpiperidin-1-yl)phenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2cc(-n3ccnc3-c3ccc(F)cc3)ccn2)c(OC)cc1N1CCC(N2CCOCC2)CC1.

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

The InChIKey is BNUCCPZVGQLXMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36FN7O3/c1-3-32(42)38-27-21-28(30(43-2)22-29(27)40-13-9-25(10-14-40)39-16-18-44-19-17-39)37-31-20-26(8-11-35-31)41-15-12-36-33(41)23-4-6-24(34)7-5-23/h3-8,11-12,15,20-22,25H,1,9-10,13-14,16-19H2,2H3,(H,35,37)(H,38,42).

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

N-[5-[[4-[2-(4-fluorophenyl)imidazol-1-yl]-2-pyridinyl]amino]-4-methoxy-2-(4-morpholin-4-ylpiperidin-1-yl)phenyl]prop-2-enamide has a molecular weight of 597.70 g/mol, XLogP of 5.25, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[4-[2-(4-fluorophenyl)imidazol-1-yl]-2-pyridinyl]amino]-4-methoxy-2-(4-morpholin-4-ylpiperidin-1-yl)phenyl]prop-2-enamide is sourced from PubChem (CID 162512903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).