5-tert-butyl-1-(4-chlorophenyl)-N-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]pyrazole-4-carboxamide

C26H27ClF2N6O2 — CID 5481898

About 5-tert-butyl-1-(4-chlorophenyl)-N-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]pyrazole-4-carboxamide

5-tert-butyl-1-(4-chlorophenyl)-N-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]pyrazole-4-carboxamide (PubChem CID 5481898) has the molecular formula C26H27ClF2N6O2 and a molecular weight of 528.99 g/mol. Its IUPAC name is 5-tert-butyl-1-(4-chlorophenyl)-N-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]pyrazole-4-carboxamide.

Molecular Properties

• Compound Name: 5-tert-butyl-1-(4-chlorophenyl)-N-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]pyrazole-4-carboxamide
• PubChem CID: 5481898
• Molecular Formula: C26H27ClF2N6O2
• Molecular Weight: 528.99 g/mol
• Exact Mass: 528.19
• IUPAC Name: 5-tert-butyl-1-(4-chlorophenyl)-N-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]pyrazole-4-carboxamide
• SMILES: C[C@@H](NC(=O)c1cnn(-c2ccc(Cl)cc2)c1C(C)(C)C)[C@](O)(Cn1cncn1)c1ccc(F)cc1F
• InChI: InChI=1S/C26H27ClF2N6O2/c1-16(26(37,13-34-15-30-14-32-34)21-10-7-18(28)11-22(21)29)33-24(36)20-12-31-35(23(20)25(2,3)4)19-8-5-17(27)6-9-19/h5-12,14-16,37H,13H2,1-4H3,(H,33,36)/t16-,26-/m1/s1
• InChIKey: KAMROQILLNJNPV-AKJBCIBTSA-N
• XLogP: 4.40
• TPSA: 97.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.99
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-1-(4-chlorophenyl)-N-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]pyrazole-4-carboxamide?

The IUPAC name of 5-tert-butyl-1-(4-chlorophenyl)-N-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]pyrazole-4-carboxamide (CID 5481898) is 5-tert-butyl-1-(4-chlorophenyl)-N-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]pyrazole-4-carboxamide.

What is the SMILES notation for 5-tert-butyl-1-(4-chlorophenyl)-N-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]pyrazole-4-carboxamide?

The canonical SMILES for 5-tert-butyl-1-(4-chlorophenyl)-N-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]pyrazole-4-carboxamide is C[C@@H](NC(=O)c1cnn(-c2ccc(Cl)cc2)c1C(C)(C)C)[C@](O)(Cn1cncn1)c1ccc(F)cc1F.

What is the InChIKey of 5-tert-butyl-1-(4-chlorophenyl)-N-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]pyrazole-4-carboxamide?

The InChIKey is KAMROQILLNJNPV-AKJBCIBTSA-N. The full InChI is InChI=1S/C26H27ClF2N6O2/c1-16(26(37,13-34-15-30-14-32-34)21-10-7-18(28)11-22(21)29)33-24(36)20-12-31-35(23(20)25(2,3)4)19-8-5-17(27)6-9-19/h5-12,14-16,37H,13H2,1-4H3,(H,33,36)/t16-,26-/m1/s1.

What are the key properties of 5-tert-butyl-1-(4-chlorophenyl)-N-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]pyrazole-4-carboxamide?

5-tert-butyl-1-(4-chlorophenyl)-N-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]pyrazole-4-carboxamide has a molecular weight of 528.99 g/mol, XLogP of 4.40, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-tert-butyl-1-(4-chlorophenyl)-N-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]pyrazole-4-carboxamide is sourced from PubChem (CID 5481898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).