2-cyano-3-[3-[4-[(2-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]-N-(2-morpholin-4-ylethyl)prop-2-enamide

C32H30FN5O3 — CID 3609628

About 2-cyano-3-[3-[4-[(2-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]-N-(2-morpholin-4-ylethyl)prop-2-enamide

2-cyano-3-[3-[4-[(2-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]-N-(2-morpholin-4-ylethyl)prop-2-enamide (PubChem CID 3609628) has the molecular formula C32H30FN5O3 and a molecular weight of 551.62 g/mol. Its IUPAC name is 2-cyano-3-[3-[4-[(2-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]-N-(2-morpholin-4-ylethyl)prop-2-enamide.

Molecular Properties

• Compound Name: 2-cyano-3-[3-[4-[(2-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]-N-(2-morpholin-4-ylethyl)prop-2-enamide
• PubChem CID: 3609628
• Molecular Formula: C32H30FN5O3
• Molecular Weight: 551.62 g/mol
• Exact Mass: 551.23
• IUPAC Name: 2-cyano-3-[3-[4-[(2-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]-N-(2-morpholin-4-ylethyl)prop-2-enamide
• SMILES: N#CC(=Cc1cn(-c2ccccc2)nc1-c1ccc(OCc2ccccc2F)cc1)C(=O)NCCN1CCOCC1
• InChI: InChI=1S/C32H30FN5O3/c33-30-9-5-4-6-25(30)23-41-29-12-10-24(11-13-29)31-27(22-38(36-31)28-7-2-1-3-8-28)20-26(21-34)32(39)35-14-15-37-16-18-40-19-17-37/h1-13,20,22H,14-19,23H2,(H,35,39)
• InChIKey: AJKFBSMYICEKJP-UHFFFAOYSA-N
• XLogP: 4.61
• TPSA: 92.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.62
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-[3-[4-[(2-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]-N-(2-morpholin-4-ylethyl)prop-2-enamide?

The IUPAC name of 2-cyano-3-[3-[4-[(2-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]-N-(2-morpholin-4-ylethyl)prop-2-enamide (CID 3609628) is 2-cyano-3-[3-[4-[(2-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]-N-(2-morpholin-4-ylethyl)prop-2-enamide.

What is the SMILES notation for 2-cyano-3-[3-[4-[(2-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]-N-(2-morpholin-4-ylethyl)prop-2-enamide?

The canonical SMILES for 2-cyano-3-[3-[4-[(2-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]-N-(2-morpholin-4-ylethyl)prop-2-enamide is N#CC(=Cc1cn(-c2ccccc2)nc1-c1ccc(OCc2ccccc2F)cc1)C(=O)NCCN1CCOCC1.

What is the InChIKey of 2-cyano-3-[3-[4-[(2-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]-N-(2-morpholin-4-ylethyl)prop-2-enamide?

The InChIKey is AJKFBSMYICEKJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30FN5O3/c33-30-9-5-4-6-25(30)23-41-29-12-10-24(11-13-29)31-27(22-38(36-31)28-7-2-1-3-8-28)20-26(21-34)32(39)35-14-15-37-16-18-40-19-17-37/h1-13,20,22H,14-19,23H2,(H,35,39).

What are the key properties of 2-cyano-3-[3-[4-[(2-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]-N-(2-morpholin-4-ylethyl)prop-2-enamide?

2-cyano-3-[3-[4-[(2-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]-N-(2-morpholin-4-ylethyl)prop-2-enamide has a molecular weight of 551.62 g/mol, XLogP of 4.61, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyano-3-[3-[4-[(2-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]-N-(2-morpholin-4-ylethyl)prop-2-enamide is sourced from PubChem (CID 3609628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).