6-(chloromethyl)-N-[4-piperidin-1-yl-2-[[1-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]carbamoyl]phenyl]pyridine-2-carboxamide

C29H26ClF3N6O2 — CID 66588270

About 6-(chloromethyl)-N-[4-piperidin-1-yl-2-[[1-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]carbamoyl]phenyl]pyridine-2-carboxamide

6-(chloromethyl)-N-[4-piperidin-1-yl-2-[[1-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]carbamoyl]phenyl]pyridine-2-carboxamide (PubChem CID 66588270) has the molecular formula C29H26ClF3N6O2 and a molecular weight of 583.01 g/mol. Its IUPAC name is 6-(chloromethyl)-N-[4-piperidin-1-yl-2-[[1-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]carbamoyl]phenyl]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 6-(chloromethyl)-N-[4-piperidin-1-yl-2-[[1-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]carbamoyl]phenyl]pyridine-2-carboxamide
• PubChem CID: 66588270
• Molecular Formula: C29H26ClF3N6O2
• Molecular Weight: 583.01 g/mol
• Exact Mass: 582.18
• IUPAC Name: 6-(chloromethyl)-N-[4-piperidin-1-yl-2-[[1-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]carbamoyl]phenyl]pyridine-2-carboxamide
• SMILES: O=C(Nc1ccc(N2CCCCC2)cc1C(=O)Nc1ccn(-c2cccc(C(F)(F)F)c2)n1)c1cccc(CCl)n1
• InChI: InChI=1S/C29H26ClF3N6O2/c30-18-20-7-5-9-25(34-20)28(41)35-24-11-10-21(38-13-2-1-3-14-38)17-23(24)27(40)36-26-12-15-39(37-26)22-8-4-6-19(16-22)29(31,32)33/h4-12,15-17H,1-3,13-14,18H2,(H,35,41)(H,36,37,40)
• InChIKey: DKZKKFGZPCHTLS-UHFFFAOYSA-N
• XLogP: 6.52
• TPSA: 92.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.01
LogP ≤ 5	6.52
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 6-(chloromethyl)-N-[4-piperidin-1-yl-2-[[1-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]carbamoyl]phenyl]pyridine-2-carboxamide?

The IUPAC name of 6-(chloromethyl)-N-[4-piperidin-1-yl-2-[[1-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]carbamoyl]phenyl]pyridine-2-carboxamide (CID 66588270) is 6-(chloromethyl)-N-[4-piperidin-1-yl-2-[[1-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]carbamoyl]phenyl]pyridine-2-carboxamide.

What is the SMILES notation for 6-(chloromethyl)-N-[4-piperidin-1-yl-2-[[1-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]carbamoyl]phenyl]pyridine-2-carboxamide?

The canonical SMILES for 6-(chloromethyl)-N-[4-piperidin-1-yl-2-[[1-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]carbamoyl]phenyl]pyridine-2-carboxamide is O=C(Nc1ccc(N2CCCCC2)cc1C(=O)Nc1ccn(-c2cccc(C(F)(F)F)c2)n1)c1cccc(CCl)n1.

What is the InChIKey of 6-(chloromethyl)-N-[4-piperidin-1-yl-2-[[1-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]carbamoyl]phenyl]pyridine-2-carboxamide?

The InChIKey is DKZKKFGZPCHTLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26ClF3N6O2/c30-18-20-7-5-9-25(34-20)28(41)35-24-11-10-21(38-13-2-1-3-14-38)17-23(24)27(40)36-26-12-15-39(37-26)22-8-4-6-19(16-22)29(31,32)33/h4-12,15-17H,1-3,13-14,18H2,(H,35,41)(H,36,37,40).

What are the key properties of 6-(chloromethyl)-N-[4-piperidin-1-yl-2-[[1-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]carbamoyl]phenyl]pyridine-2-carboxamide?

6-(chloromethyl)-N-[4-piperidin-1-yl-2-[[1-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]carbamoyl]phenyl]pyridine-2-carboxamide has a molecular weight of 583.01 g/mol, XLogP of 6.52, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(chloromethyl)-N-[4-piperidin-1-yl-2-[[1-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]carbamoyl]phenyl]pyridine-2-carboxamide is sourced from PubChem (CID 66588270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).