2-[[(4E)-4-[(5-amino-1H-pyrazol-4-yl)methylidene]hex-2-ynyl]amino]-5-cyano-N-[(1S)-1-(4-fluorophenyl)ethyl]pyridine-3-carboxamide

C25H24FN7O — CID 138528365

About 2-[[(4E)-4-[(5-amino-1H-pyrazol-4-yl)methylidene]hex-2-ynyl]amino]-5-cyano-N-[(1S)-1-(4-fluorophenyl)ethyl]pyridine-3-carboxamide

2-[[(4E)-4-[(5-amino-1H-pyrazol-4-yl)methylidene]hex-2-ynyl]amino]-5-cyano-N-[(1S)-1-(4-fluorophenyl)ethyl]pyridine-3-carboxamide (PubChem CID 138528365) has the molecular formula C25H24FN7O and a molecular weight of 457.51 g/mol. Its IUPAC name is 2-[[(4E)-4-[(5-amino-1H-pyrazol-4-yl)methylidene]hex-2-ynyl]amino]-5-cyano-N-[(1S)-1-(4-fluorophenyl)ethyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 2-[[(4E)-4-[(5-amino-1H-pyrazol-4-yl)methylidene]hex-2-ynyl]amino]-5-cyano-N-[(1S)-1-(4-fluorophenyl)ethyl]pyridine-3-carboxamide
• PubChem CID: 138528365
• Molecular Formula: C25H24FN7O
• Molecular Weight: 457.51 g/mol
• Exact Mass: 457.20
• IUPAC Name: 2-[[(4E)-4-[(5-amino-1H-pyrazol-4-yl)methylidene]hex-2-ynyl]amino]-5-cyano-N-[(1S)-1-(4-fluorophenyl)ethyl]pyridine-3-carboxamide
• SMILES: CC/C(C#CCNc1ncc(C#N)cc1C(=O)N[C@@H](C)c1ccc(F)cc1)=C\c1cn[nH]c1N
• InChI: InChI=1S/C25H24FN7O/c1-3-17(11-20-15-31-33-23(20)28)5-4-10-29-24-22(12-18(13-27)14-30-24)25(34)32-16(2)19-6-8-21(26)9-7-19/h6-9,11-12,14-16H,3,10H2,1-2H3,(H,29,30)(H,32,34)(H3,28,31,33)/b17-11+/t16-/m0/s1
• InChIKey: CMVLSPFUKAQIRA-KTZOAPACSA-N
• XLogP: 3.80
• TPSA: 132.51 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	457.51
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[(4E)-4-[(5-amino-1H-pyrazol-4-yl)methylidene]hex-2-ynyl]amino]-5-cyano-N-[(1S)-1-(4-fluorophenyl)ethyl]pyridine-3-carboxamide?

The IUPAC name of 2-[[(4E)-4-[(5-amino-1H-pyrazol-4-yl)methylidene]hex-2-ynyl]amino]-5-cyano-N-[(1S)-1-(4-fluorophenyl)ethyl]pyridine-3-carboxamide (CID 138528365) is 2-[[(4E)-4-[(5-amino-1H-pyrazol-4-yl)methylidene]hex-2-ynyl]amino]-5-cyano-N-[(1S)-1-(4-fluorophenyl)ethyl]pyridine-3-carboxamide.

What is the SMILES notation for 2-[[(4E)-4-[(5-amino-1H-pyrazol-4-yl)methylidene]hex-2-ynyl]amino]-5-cyano-N-[(1S)-1-(4-fluorophenyl)ethyl]pyridine-3-carboxamide?

The canonical SMILES for 2-[[(4E)-4-[(5-amino-1H-pyrazol-4-yl)methylidene]hex-2-ynyl]amino]-5-cyano-N-[(1S)-1-(4-fluorophenyl)ethyl]pyridine-3-carboxamide is CC/C(C#CCNc1ncc(C#N)cc1C(=O)N[C@@H](C)c1ccc(F)cc1)=C\c1cn[nH]c1N.

What is the InChIKey of 2-[[(4E)-4-[(5-amino-1H-pyrazol-4-yl)methylidene]hex-2-ynyl]amino]-5-cyano-N-[(1S)-1-(4-fluorophenyl)ethyl]pyridine-3-carboxamide?

The InChIKey is CMVLSPFUKAQIRA-KTZOAPACSA-N. The full InChI is InChI=1S/C25H24FN7O/c1-3-17(11-20-15-31-33-23(20)28)5-4-10-29-24-22(12-18(13-27)14-30-24)25(34)32-16(2)19-6-8-21(26)9-7-19/h6-9,11-12,14-16H,3,10H2,1-2H3,(H,29,30)(H,32,34)(H3,28,31,33)/b17-11+/t16-/m0/s1.

What are the key properties of 2-[[(4E)-4-[(5-amino-1H-pyrazol-4-yl)methylidene]hex-2-ynyl]amino]-5-cyano-N-[(1S)-1-(4-fluorophenyl)ethyl]pyridine-3-carboxamide?

2-[[(4E)-4-[(5-amino-1H-pyrazol-4-yl)methylidene]hex-2-ynyl]amino]-5-cyano-N-[(1S)-1-(4-fluorophenyl)ethyl]pyridine-3-carboxamide has a molecular weight of 457.51 g/mol, XLogP of 3.80, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(4E)-4-[(5-amino-1H-pyrazol-4-yl)methylidene]hex-2-ynyl]amino]-5-cyano-N-[(1S)-1-(4-fluorophenyl)ethyl]pyridine-3-carboxamide is sourced from PubChem (CID 138528365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).