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

IUPAC2-[[(4E)-4-[(5-amino-1H-pyrazol-4-yl)methylidene]hex-2-ynyl]amino]-5-cyano-N-[(1S)-1-(4-fluorophenyl)ethyl]pyridine-3-carboxamide
SMILESCC/C(C#CCNc1ncc(C#N)cc1C(=O)N[C@@H](C)c1ccc(F)cc1)=C\c1cn[nH]c1N
InChIInChI=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
InChIKeyCMVLSPFUKAQIRA-KTZOAPACSA-N
MW457.51 g/mol
LogP3.80
Rot. Bonds7

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 Name2-[[(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 CID138528365
Molecular FormulaC25H24FN7O
Molecular Weight457.51 g/mol
Exact Mass457.20
IUPAC Name2-[[(4E)-4-[(5-amino-1H-pyrazol-4-yl)methylidene]hex-2-ynyl]amino]-5-cyano-N-[(1S)-1-(4-fluorophenyl)ethyl]pyridine-3-carboxamide
SMILESCC/C(C#CCNc1ncc(C#N)cc1C(=O)N[C@@H](C)c1ccc(F)cc1)=C\c1cn[nH]c1N
InChIInChI=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
InChIKeyCMVLSPFUKAQIRA-KTZOAPACSA-N
XLogP3.80
TPSA132.51 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.51
LogP ≤ 53.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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).