N-[[(1S,4S)-2-(bromoamino)-1-hydroxy-4-methylcyclohexyl]methyl]-4-chloro-5-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-1-ethylpyrazole-3-carboxamide

C26H33BrClF5N4O3 — CID 153296058

About N-[[(1S,4S)-2-(bromoamino)-1-hydroxy-4-methylcyclohexyl]methyl]-4-chloro-5-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-1-ethylpyrazole-3-carboxamide

N-[[(1S,4S)-2-(bromoamino)-1-hydroxy-4-methylcyclohexyl]methyl]-4-chloro-5-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-1-ethylpyrazole-3-carboxamide (PubChem CID 153296058) has the molecular formula C26H33BrClF5N4O3 and a molecular weight of 659.92 g/mol. Its IUPAC name is N-[[(1S,4S)-2-(bromoamino)-1-hydroxy-4-methylcyclohexyl]methyl]-4-chloro-5-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-1-ethylpyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[[(1S,4S)-2-(bromoamino)-1-hydroxy-4-methylcyclohexyl]methyl]-4-chloro-5-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-1-ethylpyrazole-3-carboxamide
• PubChem CID: 153296058
• Molecular Formula: C26H33BrClF5N4O3
• Molecular Weight: 659.92 g/mol
• Exact Mass: 658.13
• IUPAC Name: N-[[(1S,4S)-2-(bromoamino)-1-hydroxy-4-methylcyclohexyl]methyl]-4-chloro-5-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-1-ethylpyrazole-3-carboxamide
• SMILES: CCn1nc(C(=O)NC[C@@]2(O)CC[C@H](C)CC2NBr)c(Cl)c1-c1ccc(CC(C)(C)C(F)(F)F)cc1OC(F)F
• InChI: InChI=1S/C26H33BrClF5N4O3/c1-5-37-21(16-7-6-15(11-17(16)40-23(29)30)12-24(3,4)26(31,32)33)19(28)20(36-37)22(38)34-13-25(39)9-8-14(2)10-18(25)35-27/h6-7,11,14,18,23,35,39H,5,8-10,12-13H2,1-4H3,(H,34,38)/t14-,18?,25-/m0/s1
• InChIKey: AMDNQGBACYCZRM-HHCJDKLJSA-N
• XLogP: 6.50
• TPSA: 88.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.92
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[(1S,4S)-2-(bromoamino)-1-hydroxy-4-methylcyclohexyl]methyl]-4-chloro-5-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-1-ethylpyrazole-3-carboxamide?

The IUPAC name of N-[[(1S,4S)-2-(bromoamino)-1-hydroxy-4-methylcyclohexyl]methyl]-4-chloro-5-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-1-ethylpyrazole-3-carboxamide (CID 153296058) is N-[[(1S,4S)-2-(bromoamino)-1-hydroxy-4-methylcyclohexyl]methyl]-4-chloro-5-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-1-ethylpyrazole-3-carboxamide.

What is the SMILES notation for N-[[(1S,4S)-2-(bromoamino)-1-hydroxy-4-methylcyclohexyl]methyl]-4-chloro-5-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-1-ethylpyrazole-3-carboxamide?

The canonical SMILES for N-[[(1S,4S)-2-(bromoamino)-1-hydroxy-4-methylcyclohexyl]methyl]-4-chloro-5-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-1-ethylpyrazole-3-carboxamide is CCn1nc(C(=O)NC[C@@]2(O)CC[C@H](C)CC2NBr)c(Cl)c1-c1ccc(CC(C)(C)C(F)(F)F)cc1OC(F)F.

What is the InChIKey of N-[[(1S,4S)-2-(bromoamino)-1-hydroxy-4-methylcyclohexyl]methyl]-4-chloro-5-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-1-ethylpyrazole-3-carboxamide?

The InChIKey is AMDNQGBACYCZRM-HHCJDKLJSA-N. The full InChI is InChI=1S/C26H33BrClF5N4O3/c1-5-37-21(16-7-6-15(11-17(16)40-23(29)30)12-24(3,4)26(31,32)33)19(28)20(36-37)22(38)34-13-25(39)9-8-14(2)10-18(25)35-27/h6-7,11,14,18,23,35,39H,5,8-10,12-13H2,1-4H3,(H,34,38)/t14-,18?,25-/m0/s1.

What are the key properties of N-[[(1S,4S)-2-(bromoamino)-1-hydroxy-4-methylcyclohexyl]methyl]-4-chloro-5-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-1-ethylpyrazole-3-carboxamide?

N-[[(1S,4S)-2-(bromoamino)-1-hydroxy-4-methylcyclohexyl]methyl]-4-chloro-5-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-1-ethylpyrazole-3-carboxamide has a molecular weight of 659.92 g/mol, XLogP of 6.50, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(1S,4S)-2-(bromoamino)-1-hydroxy-4-methylcyclohexyl]methyl]-4-chloro-5-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-1-ethylpyrazole-3-carboxamide is sourced from PubChem (CID 153296058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).