N-[[(2R,5R)-1-bromo-5-methylpiperidin-2-yl]methyl]-4-chloro-5-[2-(difluoromethoxy)-4-(2,2-dimethylpropyl)phenyl]-1-ethylpyrazole-3-carboxamide

C25H34BrClF2N4O2 — CID 158294158

About N-[[(2R,5R)-1-bromo-5-methylpiperidin-2-yl]methyl]-4-chloro-5-[2-(difluoromethoxy)-4-(2,2-dimethylpropyl)phenyl]-1-ethylpyrazole-3-carboxamide

N-[[(2R,5R)-1-bromo-5-methylpiperidin-2-yl]methyl]-4-chloro-5-[2-(difluoromethoxy)-4-(2,2-dimethylpropyl)phenyl]-1-ethylpyrazole-3-carboxamide (PubChem CID 158294158) has the molecular formula C25H34BrClF2N4O2 and a molecular weight of 575.93 g/mol. Its IUPAC name is N-[[(2R,5R)-1-bromo-5-methylpiperidin-2-yl]methyl]-4-chloro-5-[2-(difluoromethoxy)-4-(2,2-dimethylpropyl)phenyl]-1-ethylpyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[[(2R,5R)-1-bromo-5-methylpiperidin-2-yl]methyl]-4-chloro-5-[2-(difluoromethoxy)-4-(2,2-dimethylpropyl)phenyl]-1-ethylpyrazole-3-carboxamide
• PubChem CID: 158294158
• Molecular Formula: C25H34BrClF2N4O2
• Molecular Weight: 575.93 g/mol
• Exact Mass: 574.15
• IUPAC Name: N-[[(2R,5R)-1-bromo-5-methylpiperidin-2-yl]methyl]-4-chloro-5-[2-(difluoromethoxy)-4-(2,2-dimethylpropyl)phenyl]-1-ethylpyrazole-3-carboxamide
• SMILES: CCn1nc(C(=O)NC[C@H]2CC[C@@H](C)CN2Br)c(Cl)c1-c1ccc(CC(C)(C)C)cc1OC(F)F
• InChI: InChI=1S/C25H34BrClF2N4O2/c1-6-33-22(18-10-8-16(12-25(3,4)5)11-19(18)35-24(28)29)20(27)21(31-33)23(34)30-13-17-9-7-15(2)14-32(17)26/h8,10-11,15,17,24H,6-7,9,12-14H2,1-5H3,(H,30,34)/t15-,17-/m1/s1
• InChIKey: QFUSRCAGFYRXQX-NVXWUHKLSA-N
• XLogP: 6.55
• TPSA: 59.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.93
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[(2R,5R)-1-bromo-5-methylpiperidin-2-yl]methyl]-4-chloro-5-[2-(difluoromethoxy)-4-(2,2-dimethylpropyl)phenyl]-1-ethylpyrazole-3-carboxamide?

The IUPAC name of N-[[(2R,5R)-1-bromo-5-methylpiperidin-2-yl]methyl]-4-chloro-5-[2-(difluoromethoxy)-4-(2,2-dimethylpropyl)phenyl]-1-ethylpyrazole-3-carboxamide (CID 158294158) is N-[[(2R,5R)-1-bromo-5-methylpiperidin-2-yl]methyl]-4-chloro-5-[2-(difluoromethoxy)-4-(2,2-dimethylpropyl)phenyl]-1-ethylpyrazole-3-carboxamide.

What is the SMILES notation for N-[[(2R,5R)-1-bromo-5-methylpiperidin-2-yl]methyl]-4-chloro-5-[2-(difluoromethoxy)-4-(2,2-dimethylpropyl)phenyl]-1-ethylpyrazole-3-carboxamide?

The canonical SMILES for N-[[(2R,5R)-1-bromo-5-methylpiperidin-2-yl]methyl]-4-chloro-5-[2-(difluoromethoxy)-4-(2,2-dimethylpropyl)phenyl]-1-ethylpyrazole-3-carboxamide is CCn1nc(C(=O)NC[C@H]2CC[C@@H](C)CN2Br)c(Cl)c1-c1ccc(CC(C)(C)C)cc1OC(F)F.

What is the InChIKey of N-[[(2R,5R)-1-bromo-5-methylpiperidin-2-yl]methyl]-4-chloro-5-[2-(difluoromethoxy)-4-(2,2-dimethylpropyl)phenyl]-1-ethylpyrazole-3-carboxamide?

The InChIKey is QFUSRCAGFYRXQX-NVXWUHKLSA-N. The full InChI is InChI=1S/C25H34BrClF2N4O2/c1-6-33-22(18-10-8-16(12-25(3,4)5)11-19(18)35-24(28)29)20(27)21(31-33)23(34)30-13-17-9-7-15(2)14-32(17)26/h8,10-11,15,17,24H,6-7,9,12-14H2,1-5H3,(H,30,34)/t15-,17-/m1/s1.

What are the key properties of N-[[(2R,5R)-1-bromo-5-methylpiperidin-2-yl]methyl]-4-chloro-5-[2-(difluoromethoxy)-4-(2,2-dimethylpropyl)phenyl]-1-ethylpyrazole-3-carboxamide?

N-[[(2R,5R)-1-bromo-5-methylpiperidin-2-yl]methyl]-4-chloro-5-[2-(difluoromethoxy)-4-(2,2-dimethylpropyl)phenyl]-1-ethylpyrazole-3-carboxamide has a molecular weight of 575.93 g/mol, XLogP of 6.55, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(2R,5R)-1-bromo-5-methylpiperidin-2-yl]methyl]-4-chloro-5-[2-(difluoromethoxy)-4-(2,2-dimethylpropyl)phenyl]-1-ethylpyrazole-3-carboxamide is sourced from PubChem (CID 158294158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).