1-[4-anilino-1-(cyanomethyl)cyclohexyl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide

C23H24FN7O — CID 89462029

IUPAC1-[4-anilino-1-(cyanomethyl)cyclohexyl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide
SMILESN#CCC1(n2cc(C(N)=O)c(Nc3ccnc(F)c3)n2)CCC(Nc2ccccc2)CC1
InChIInChI=1S/C23H24FN7O/c24-20-14-18(8-13-27-20)29-22-19(21(26)32)15-31(30-22)23(11-12-25)9-6-17(7-10-23)28-16-4-2-1-3-5-16/h1-5,8,13-15,17,28H,6-7,9-11H2,(H2,26,32)(H,27,29,30)
InChIKeySFSZRYSHDLKEEE-UHFFFAOYSA-N
MW433.49 g/mol
LogP3.92
Rot. Bonds7

About 1-[4-anilino-1-(cyanomethyl)cyclohexyl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide

1-[4-anilino-1-(cyanomethyl)cyclohexyl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide (PubChem CID 89462029) has the molecular formula C23H24FN7O and a molecular weight of 433.49 g/mol. Its IUPAC name is 1-[4-anilino-1-(cyanomethyl)cyclohexyl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[4-anilino-1-(cyanomethyl)cyclohexyl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide
PubChem CID89462029
Molecular FormulaC23H24FN7O
Molecular Weight433.49 g/mol
Exact Mass433.20
IUPAC Name1-[4-anilino-1-(cyanomethyl)cyclohexyl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide
SMILESN#CCC1(n2cc(C(N)=O)c(Nc3ccnc(F)c3)n2)CCC(Nc2ccccc2)CC1
InChIInChI=1S/C23H24FN7O/c24-20-14-18(8-13-27-20)29-22-19(21(26)32)15-31(30-22)23(11-12-25)9-6-17(7-10-23)28-16-4-2-1-3-5-16/h1-5,8,13-15,17,28H,6-7,9-11H2,(H2,26,32)(H,27,29,30)
InChIKeySFSZRYSHDLKEEE-UHFFFAOYSA-N
XLogP3.92
TPSA121.65 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.49
LogP ≤ 53.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-anilino-1-(cyanomethyl)cyclohexyl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide?
The IUPAC name of 1-[4-anilino-1-(cyanomethyl)cyclohexyl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide (CID 89462029) is 1-[4-anilino-1-(cyanomethyl)cyclohexyl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide.
What is the SMILES notation for 1-[4-anilino-1-(cyanomethyl)cyclohexyl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide?
The canonical SMILES for 1-[4-anilino-1-(cyanomethyl)cyclohexyl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide is N#CCC1(n2cc(C(N)=O)c(Nc3ccnc(F)c3)n2)CCC(Nc2ccccc2)CC1.
What is the InChIKey of 1-[4-anilino-1-(cyanomethyl)cyclohexyl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide?
The InChIKey is SFSZRYSHDLKEEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN7O/c24-20-14-18(8-13-27-20)29-22-19(21(26)32)15-31(30-22)23(11-12-25)9-6-17(7-10-23)28-16-4-2-1-3-5-16/h1-5,8,13-15,17,28H,6-7,9-11H2,(H2,26,32)(H,27,29,30).
What are the key properties of 1-[4-anilino-1-(cyanomethyl)cyclohexyl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide?
1-[4-anilino-1-(cyanomethyl)cyclohexyl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide has a molecular weight of 433.49 g/mol, XLogP of 3.92, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-anilino-1-(cyanomethyl)cyclohexyl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide is sourced from PubChem (CID 89462029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).