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

C23H23ClFN7O — CID 89473696

IUPAC1-[4-(3-chloroanilino)-1-(cyanomethyl)cyclohexyl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide
SMILESN#CCC1(n2cc(C(N)=O)c(Nc3ccnc(F)c3)n2)CCC(Nc2cccc(Cl)c2)CC1
InChIInChI=1S/C23H23ClFN7O/c24-15-2-1-3-17(12-15)29-16-4-7-23(8-5-16,9-10-26)32-14-19(21(27)33)22(31-32)30-18-6-11-28-20(25)13-18/h1-3,6,11-14,16,29H,4-5,7-9H2,(H2,27,33)(H,28,30,31)
InChIKeyHQZAHYIJPXHPGR-UHFFFAOYSA-N
MW467.94 g/mol
LogP4.58
Rot. Bonds7

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

1-[4-(3-chloroanilino)-1-(cyanomethyl)cyclohexyl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide (PubChem CID 89473696) has the molecular formula C23H23ClFN7O and a molecular weight of 467.94 g/mol. Its IUPAC name is 1-[4-(3-chloroanilino)-1-(cyanomethyl)cyclohexyl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[4-(3-chloroanilino)-1-(cyanomethyl)cyclohexyl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide
PubChem CID89473696
Molecular FormulaC23H23ClFN7O
Molecular Weight467.94 g/mol
Exact Mass467.16
IUPAC Name1-[4-(3-chloroanilino)-1-(cyanomethyl)cyclohexyl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide
SMILESN#CCC1(n2cc(C(N)=O)c(Nc3ccnc(F)c3)n2)CCC(Nc2cccc(Cl)c2)CC1
InChIInChI=1S/C23H23ClFN7O/c24-15-2-1-3-17(12-15)29-16-4-7-23(8-5-16,9-10-26)32-14-19(21(27)33)22(31-32)30-18-6-11-28-20(25)13-18/h1-3,6,11-14,16,29H,4-5,7-9H2,(H2,27,33)(H,28,30,31)
InChIKeyHQZAHYIJPXHPGR-UHFFFAOYSA-N
XLogP4.58
TPSA121.65 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.94
LogP ≤ 54.58
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-(3-chloroanilino)-1-(cyanomethyl)cyclohexyl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide?
The IUPAC name of 1-[4-(3-chloroanilino)-1-(cyanomethyl)cyclohexyl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide (CID 89473696) is 1-[4-(3-chloroanilino)-1-(cyanomethyl)cyclohexyl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide.
What is the SMILES notation for 1-[4-(3-chloroanilino)-1-(cyanomethyl)cyclohexyl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide?
The canonical SMILES for 1-[4-(3-chloroanilino)-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(Nc2cccc(Cl)c2)CC1.
What is the InChIKey of 1-[4-(3-chloroanilino)-1-(cyanomethyl)cyclohexyl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide?
The InChIKey is HQZAHYIJPXHPGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClFN7O/c24-15-2-1-3-17(12-15)29-16-4-7-23(8-5-16,9-10-26)32-14-19(21(27)33)22(31-32)30-18-6-11-28-20(25)13-18/h1-3,6,11-14,16,29H,4-5,7-9H2,(H2,27,33)(H,28,30,31).
What are the key properties of 1-[4-(3-chloroanilino)-1-(cyanomethyl)cyclohexyl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide?
1-[4-(3-chloroanilino)-1-(cyanomethyl)cyclohexyl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide has a molecular weight of 467.94 g/mol, XLogP of 4.58, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-chloroanilino)-1-(cyanomethyl)cyclohexyl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide is sourced from PubChem (CID 89473696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).