1-[3-(5-chloro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-N-(2,2-difluoro-2-phenylethyl)piperidine-4-carboxamide

C24H24ClF2N5O3 — CID 163295674

About 1-[3-(5-chloro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-N-(2,2-difluoro-2-phenylethyl)piperidine-4-carboxamide

1-[3-(5-chloro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-N-(2,2-difluoro-2-phenylethyl)piperidine-4-carboxamide (PubChem CID 163295674) has the molecular formula C24H24ClF2N5O3 and a molecular weight of 503.94 g/mol. Its IUPAC name is 1-[3-(5-chloro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-N-(2,2-difluoro-2-phenylethyl)piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-[3-(5-chloro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-N-(2,2-difluoro-2-phenylethyl)piperidine-4-carboxamide
• PubChem CID: 163295674
• Molecular Formula: C24H24ClF2N5O3
• Molecular Weight: 503.94 g/mol
• Exact Mass: 503.15
• IUPAC Name: 1-[3-(5-chloro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-N-(2,2-difluoro-2-phenylethyl)piperidine-4-carboxamide
• SMILES: COc1cc(-c2cc(C(=O)N3CCC(C(=O)NCC(F)(F)c4ccccc4)CC3)[nH]n2)c(Cl)cn1
• InChI: InChI=1S/C24H24ClF2N5O3/c1-35-21-11-17(18(25)13-28-21)19-12-20(31-30-19)23(34)32-9-7-15(8-10-32)22(33)29-14-24(26,27)16-5-3-2-4-6-16/h2-6,11-13,15H,7-10,14H2,1H3,(H,29,33)(H,30,31)
• InChIKey: DCTOQWDQUXKZII-UHFFFAOYSA-N
• XLogP: 3.89
• TPSA: 100.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.94
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[3-(5-chloro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-N-(2,2-difluoro-2-phenylethyl)piperidine-4-carboxamide?

The IUPAC name of 1-[3-(5-chloro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-N-(2,2-difluoro-2-phenylethyl)piperidine-4-carboxamide (CID 163295674) is 1-[3-(5-chloro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-N-(2,2-difluoro-2-phenylethyl)piperidine-4-carboxamide.

What is the SMILES notation for 1-[3-(5-chloro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-N-(2,2-difluoro-2-phenylethyl)piperidine-4-carboxamide?

The canonical SMILES for 1-[3-(5-chloro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-N-(2,2-difluoro-2-phenylethyl)piperidine-4-carboxamide is COc1cc(-c2cc(C(=O)N3CCC(C(=O)NCC(F)(F)c4ccccc4)CC3)[nH]n2)c(Cl)cn1.

What is the InChIKey of 1-[3-(5-chloro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-N-(2,2-difluoro-2-phenylethyl)piperidine-4-carboxamide?

The InChIKey is DCTOQWDQUXKZII-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClF2N5O3/c1-35-21-11-17(18(25)13-28-21)19-12-20(31-30-19)23(34)32-9-7-15(8-10-32)22(33)29-14-24(26,27)16-5-3-2-4-6-16/h2-6,11-13,15H,7-10,14H2,1H3,(H,29,33)(H,30,31).

What are the key properties of 1-[3-(5-chloro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-N-(2,2-difluoro-2-phenylethyl)piperidine-4-carboxamide?

1-[3-(5-chloro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-N-(2,2-difluoro-2-phenylethyl)piperidine-4-carboxamide has a molecular weight of 503.94 g/mol, XLogP of 3.89, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(5-chloro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-N-(2,2-difluoro-2-phenylethyl)piperidine-4-carboxamide is sourced from PubChem (CID 163295674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).