N-[4-[chloro(difluoro)methoxy]phenyl]-5-(1H-pyrazol-5-yl)-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyridine-3-carboxamide

C22H20ClF5N6O2 — CID 118044927

About N-[4-[chloro(difluoro)methoxy]phenyl]-5-(1H-pyrazol-5-yl)-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyridine-3-carboxamide

N-[4-[chloro(difluoro)methoxy]phenyl]-5-(1H-pyrazol-5-yl)-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyridine-3-carboxamide (PubChem CID 118044927) has the molecular formula C22H20ClF5N6O2 and a molecular weight of 530.89 g/mol. Its IUPAC name is N-[4-[chloro(difluoro)methoxy]phenyl]-5-(1H-pyrazol-5-yl)-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[4-[chloro(difluoro)methoxy]phenyl]-5-(1H-pyrazol-5-yl)-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyridine-3-carboxamide
• PubChem CID: 118044927
• Molecular Formula: C22H20ClF5N6O2
• Molecular Weight: 530.89 g/mol
• Exact Mass: 530.13
• IUPAC Name: N-[4-[chloro(difluoro)methoxy]phenyl]-5-(1H-pyrazol-5-yl)-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyridine-3-carboxamide
• SMILES: O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cnc(N2CCN(CC(F)(F)F)CC2)c(-c2ccn[nH]2)c1
• InChI: InChI=1S/C22H20ClF5N6O2/c23-22(27,28)36-16-3-1-15(2-4-16)31-20(35)14-11-17(18-5-6-30-32-18)19(29-12-14)34-9-7-33(8-10-34)13-21(24,25)26/h1-6,11-12H,7-10,13H2,(H,30,32)(H,31,35)
• InChIKey: SFXZTRDAQXSVQL-UHFFFAOYSA-N
• XLogP: 4.58
• TPSA: 86.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.89
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[chloro(difluoro)methoxy]phenyl]-5-(1H-pyrazol-5-yl)-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyridine-3-carboxamide?

The IUPAC name of N-[4-[chloro(difluoro)methoxy]phenyl]-5-(1H-pyrazol-5-yl)-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyridine-3-carboxamide (CID 118044927) is N-[4-[chloro(difluoro)methoxy]phenyl]-5-(1H-pyrazol-5-yl)-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyridine-3-carboxamide.

What is the SMILES notation for N-[4-[chloro(difluoro)methoxy]phenyl]-5-(1H-pyrazol-5-yl)-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyridine-3-carboxamide?

The canonical SMILES for N-[4-[chloro(difluoro)methoxy]phenyl]-5-(1H-pyrazol-5-yl)-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyridine-3-carboxamide is O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cnc(N2CCN(CC(F)(F)F)CC2)c(-c2ccn[nH]2)c1.

What is the InChIKey of N-[4-[chloro(difluoro)methoxy]phenyl]-5-(1H-pyrazol-5-yl)-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyridine-3-carboxamide?

The InChIKey is SFXZTRDAQXSVQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClF5N6O2/c23-22(27,28)36-16-3-1-15(2-4-16)31-20(35)14-11-17(18-5-6-30-32-18)19(29-12-14)34-9-7-33(8-10-34)13-21(24,25)26/h1-6,11-12H,7-10,13H2,(H,30,32)(H,31,35).

What are the key properties of N-[4-[chloro(difluoro)methoxy]phenyl]-5-(1H-pyrazol-5-yl)-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyridine-3-carboxamide?

N-[4-[chloro(difluoro)methoxy]phenyl]-5-(1H-pyrazol-5-yl)-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyridine-3-carboxamide has a molecular weight of 530.89 g/mol, XLogP of 4.58, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[chloro(difluoro)methoxy]phenyl]-5-(1H-pyrazol-5-yl)-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 118044927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).