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

C19H21F4N7O — CID 89462146

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

1-[1-(cyanomethyl)-4-(2,2,2-trifluoroethylamino)cyclohexyl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide (PubChem CID 89462146) has the molecular formula C19H21F4N7O and a molecular weight of 439.42 g/mol. Its IUPAC name is 1-[1-(cyanomethyl)-4-(2,2,2-trifluoroethylamino)cyclohexyl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-[1-(cyanomethyl)-4-(2,2,2-trifluoroethylamino)cyclohexyl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide
• PubChem CID: 89462146
• Molecular Formula: C19H21F4N7O
• Molecular Weight: 439.42 g/mol
• Exact Mass: 439.17
• IUPAC Name: 1-[1-(cyanomethyl)-4-(2,2,2-trifluoroethylamino)cyclohexyl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide
• SMILES: N#CCC1(n2cc(C(N)=O)c(Nc3ccnc(F)c3)n2)CCC(NCC(F)(F)F)CC1
• InChI: InChI=1S/C19H21F4N7O/c20-15-9-13(3-8-26-15)28-17-14(16(25)31)10-30(29-17)18(6-7-24)4-1-12(2-5-18)27-11-19(21,22)23/h3,8-10,12,27H,1-2,4-6,11H2,(H2,25,31)(H,26,28,29)
• InChIKey: NMPNDDNICCVEFB-UHFFFAOYSA-N
• XLogP: 2.96
• TPSA: 121.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	439.42
LogP ≤ 5	2.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[1-(cyanomethyl)-4-(2,2,2-trifluoroethylamino)cyclohexyl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide?

The IUPAC name of 1-[1-(cyanomethyl)-4-(2,2,2-trifluoroethylamino)cyclohexyl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide (CID 89462146) is 1-[1-(cyanomethyl)-4-(2,2,2-trifluoroethylamino)cyclohexyl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide.

What is the SMILES notation for 1-[1-(cyanomethyl)-4-(2,2,2-trifluoroethylamino)cyclohexyl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide?

The canonical SMILES for 1-[1-(cyanomethyl)-4-(2,2,2-trifluoroethylamino)cyclohexyl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide is N#CCC1(n2cc(C(N)=O)c(Nc3ccnc(F)c3)n2)CCC(NCC(F)(F)F)CC1.

What is the InChIKey of 1-[1-(cyanomethyl)-4-(2,2,2-trifluoroethylamino)cyclohexyl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide?

The InChIKey is NMPNDDNICCVEFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F4N7O/c20-15-9-13(3-8-26-15)28-17-14(16(25)31)10-30(29-17)18(6-7-24)4-1-12(2-5-18)27-11-19(21,22)23/h3,8-10,12,27H,1-2,4-6,11H2,(H2,25,31)(H,26,28,29).

What are the key properties of 1-[1-(cyanomethyl)-4-(2,2,2-trifluoroethylamino)cyclohexyl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide?

1-[1-(cyanomethyl)-4-(2,2,2-trifluoroethylamino)cyclohexyl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide has a molecular weight of 439.42 g/mol, XLogP of 2.96, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(cyanomethyl)-4-(2,2,2-trifluoroethylamino)cyclohexyl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide is sourced from PubChem (CID 89462146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).