(E)-3-[4-(1-cyclopropylpyrazol-3-yl)-5-fluoro-3-pyridinyl]-N-[4-(2,2,2-trifluoroethyl)phenyl]prop-2-enamide

C22H18F4N4O — CID 126568436

About (E)-3-[4-(1-cyclopropylpyrazol-3-yl)-5-fluoro-3-pyridinyl]-N-[4-(2,2,2-trifluoroethyl)phenyl]prop-2-enamide

(E)-3-[4-(1-cyclopropylpyrazol-3-yl)-5-fluoro-3-pyridinyl]-N-[4-(2,2,2-trifluoroethyl)phenyl]prop-2-enamide (PubChem CID 126568436) has the molecular formula C22H18F4N4O and a molecular weight of 430.41 g/mol. Its IUPAC name is (E)-3-[4-(1-cyclopropylpyrazol-3-yl)-5-fluoro-3-pyridinyl]-N-[4-(2,2,2-trifluoroethyl)phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-[4-(1-cyclopropylpyrazol-3-yl)-5-fluoro-3-pyridinyl]-N-[4-(2,2,2-trifluoroethyl)phenyl]prop-2-enamide
• PubChem CID: 126568436
• Molecular Formula: C22H18F4N4O
• Molecular Weight: 430.41 g/mol
• Exact Mass: 430.14
• IUPAC Name: (E)-3-[4-(1-cyclopropylpyrazol-3-yl)-5-fluoro-3-pyridinyl]-N-[4-(2,2,2-trifluoroethyl)phenyl]prop-2-enamide
• SMILES: O=C(/C=C/c1cncc(F)c1-c1ccn(C2CC2)n1)Nc1ccc(CC(F)(F)F)cc1
• InChI: InChI=1S/C22H18F4N4O/c23-18-13-27-12-15(21(18)19-9-10-30(29-19)17-6-7-17)3-8-20(31)28-16-4-1-14(2-5-16)11-22(24,25)26/h1-5,8-10,12-13,17H,6-7,11H2,(H,28,31)/b8-3+
• InChIKey: ZNWJYHTVHVRHLK-FPYGCLRLSA-N
• XLogP: 5.18
• TPSA: 59.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	430.41
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(1-cyclopropylpyrazol-3-yl)-5-fluoro-3-pyridinyl]-N-[4-(2,2,2-trifluoroethyl)phenyl]prop-2-enamide?

The IUPAC name of (E)-3-[4-(1-cyclopropylpyrazol-3-yl)-5-fluoro-3-pyridinyl]-N-[4-(2,2,2-trifluoroethyl)phenyl]prop-2-enamide (CID 126568436) is (E)-3-[4-(1-cyclopropylpyrazol-3-yl)-5-fluoro-3-pyridinyl]-N-[4-(2,2,2-trifluoroethyl)phenyl]prop-2-enamide.

What is the SMILES notation for (E)-3-[4-(1-cyclopropylpyrazol-3-yl)-5-fluoro-3-pyridinyl]-N-[4-(2,2,2-trifluoroethyl)phenyl]prop-2-enamide?

The canonical SMILES for (E)-3-[4-(1-cyclopropylpyrazol-3-yl)-5-fluoro-3-pyridinyl]-N-[4-(2,2,2-trifluoroethyl)phenyl]prop-2-enamide is O=C(/C=C/c1cncc(F)c1-c1ccn(C2CC2)n1)Nc1ccc(CC(F)(F)F)cc1.

What is the InChIKey of (E)-3-[4-(1-cyclopropylpyrazol-3-yl)-5-fluoro-3-pyridinyl]-N-[4-(2,2,2-trifluoroethyl)phenyl]prop-2-enamide?

The InChIKey is ZNWJYHTVHVRHLK-FPYGCLRLSA-N. The full InChI is InChI=1S/C22H18F4N4O/c23-18-13-27-12-15(21(18)19-9-10-30(29-19)17-6-7-17)3-8-20(31)28-16-4-1-14(2-5-16)11-22(24,25)26/h1-5,8-10,12-13,17H,6-7,11H2,(H,28,31)/b8-3+.

What are the key properties of (E)-3-[4-(1-cyclopropylpyrazol-3-yl)-5-fluoro-3-pyridinyl]-N-[4-(2,2,2-trifluoroethyl)phenyl]prop-2-enamide?

(E)-3-[4-(1-cyclopropylpyrazol-3-yl)-5-fluoro-3-pyridinyl]-N-[4-(2,2,2-trifluoroethyl)phenyl]prop-2-enamide has a molecular weight of 430.41 g/mol, XLogP of 5.18, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[4-(1-cyclopropylpyrazol-3-yl)-5-fluoro-3-pyridinyl]-N-[4-(2,2,2-trifluoroethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 126568436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).