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

C24H25F2N7O — CID 89462216

IUPAC1-[1-(cyanomethyl)-4-[(3-fluorophenyl)methylamino]cyclohexyl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide
SMILESN#CCC1(n2cc(C(N)=O)c(Nc3ccnc(F)c3)n2)CCC(NCc2cccc(F)c2)CC1
InChIInChI=1S/C24H25F2N7O/c25-17-3-1-2-16(12-17)14-30-18-4-7-24(8-5-18,9-10-27)33-15-20(22(28)34)23(32-33)31-19-6-11-29-21(26)13-19/h1-3,6,11-13,15,18,30H,4-5,7-9,14H2,(H2,28,34)(H,29,31,32)
InChIKeyKWJQDPLVDMGJIJ-UHFFFAOYSA-N
MW465.51 g/mol
LogP3.74
Rot. Bonds8

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

1-[1-(cyanomethyl)-4-[(3-fluorophenyl)methylamino]cyclohexyl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide (PubChem CID 89462216) has the molecular formula C24H25F2N7O and a molecular weight of 465.51 g/mol. Its IUPAC name is 1-[1-(cyanomethyl)-4-[(3-fluorophenyl)methylamino]cyclohexyl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[1-(cyanomethyl)-4-[(3-fluorophenyl)methylamino]cyclohexyl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide
PubChem CID89462216
Molecular FormulaC24H25F2N7O
Molecular Weight465.51 g/mol
Exact Mass465.21
IUPAC Name1-[1-(cyanomethyl)-4-[(3-fluorophenyl)methylamino]cyclohexyl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide
SMILESN#CCC1(n2cc(C(N)=O)c(Nc3ccnc(F)c3)n2)CCC(NCc2cccc(F)c2)CC1
InChIInChI=1S/C24H25F2N7O/c25-17-3-1-2-16(12-17)14-30-18-4-7-24(8-5-18,9-10-27)33-15-20(22(28)34)23(32-33)31-19-6-11-29-21(26)13-19/h1-3,6,11-13,15,18,30H,4-5,7-9,14H2,(H2,28,34)(H,29,31,32)
InChIKeyKWJQDPLVDMGJIJ-UHFFFAOYSA-N
XLogP3.74
TPSA121.65 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.51
LogP ≤ 53.74
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-[1-(cyanomethyl)-4-[(3-fluorophenyl)methylamino]cyclohexyl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide?
The IUPAC name of 1-[1-(cyanomethyl)-4-[(3-fluorophenyl)methylamino]cyclohexyl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide (CID 89462216) is 1-[1-(cyanomethyl)-4-[(3-fluorophenyl)methylamino]cyclohexyl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide.
What is the SMILES notation for 1-[1-(cyanomethyl)-4-[(3-fluorophenyl)methylamino]cyclohexyl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide?
The canonical SMILES for 1-[1-(cyanomethyl)-4-[(3-fluorophenyl)methylamino]cyclohexyl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide is N#CCC1(n2cc(C(N)=O)c(Nc3ccnc(F)c3)n2)CCC(NCc2cccc(F)c2)CC1.
What is the InChIKey of 1-[1-(cyanomethyl)-4-[(3-fluorophenyl)methylamino]cyclohexyl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide?
The InChIKey is KWJQDPLVDMGJIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F2N7O/c25-17-3-1-2-16(12-17)14-30-18-4-7-24(8-5-18,9-10-27)33-15-20(22(28)34)23(32-33)31-19-6-11-29-21(26)13-19/h1-3,6,11-13,15,18,30H,4-5,7-9,14H2,(H2,28,34)(H,29,31,32).
What are the key properties of 1-[1-(cyanomethyl)-4-[(3-fluorophenyl)methylamino]cyclohexyl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide?
1-[1-(cyanomethyl)-4-[(3-fluorophenyl)methylamino]cyclohexyl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide has a molecular weight of 465.51 g/mol, XLogP of 3.74, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(cyanomethyl)-4-[(3-fluorophenyl)methylamino]cyclohexyl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide is sourced from PubChem (CID 89462216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).