N-[(2S)-1,1-dicyclopropyl-3-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-3-oxopropan-2-yl]-2-(4,4,4-trifluoro-3-hydroxybutyl)pyrazole-3-carboxamide

C28H33F3N6O3 — CID 156779197

About N-[(2S)-1,1-dicyclopropyl-3-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-3-oxopropan-2-yl]-2-(4,4,4-trifluoro-3-hydroxybutyl)pyrazole-3-carboxamide

N-[(2S)-1,1-dicyclopropyl-3-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-3-oxopropan-2-yl]-2-(4,4,4-trifluoro-3-hydroxybutyl)pyrazole-3-carboxamide (PubChem CID 156779197) has the molecular formula C28H33F3N6O3 and a molecular weight of 558.61 g/mol. Its IUPAC name is N-[(2S)-1,1-dicyclopropyl-3-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-3-oxopropan-2-yl]-2-(4,4,4-trifluoro-3-hydroxybutyl)pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1,1-dicyclopropyl-3-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-3-oxopropan-2-yl]-2-(4,4,4-trifluoro-3-hydroxybutyl)pyrazole-3-carboxamide
• PubChem CID: 156779197
• Molecular Formula: C28H33F3N6O3
• Molecular Weight: 558.61 g/mol
• Exact Mass: 558.26
• IUPAC Name: N-[(2S)-1,1-dicyclopropyl-3-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-3-oxopropan-2-yl]-2-(4,4,4-trifluoro-3-hydroxybutyl)pyrazole-3-carboxamide
• SMILES: Cc1n[nH]c(C)c1-c1ccc(NC(=O)[C@@H](NC(=O)c2ccnn2CCC(O)C(F)(F)F)C(C2CC2)C2CC2)cc1
• InChI: InChI=1S/C28H33F3N6O3/c1-15-23(16(2)36-35-15)17-7-9-20(10-8-17)33-27(40)25(24(18-3-4-18)19-5-6-19)34-26(39)21-11-13-32-37(21)14-12-22(38)28(29,30)31/h7-11,13,18-19,22,24-25,38H,3-6,12,14H2,1-2H3,(H,33,40)(H,34,39)(H,35,36)/t22?,25-/m0/s1
• InChIKey: CBGYMFROYVSAIQ-TUXUZCGSSA-N
• XLogP: 4.38
• TPSA: 124.93 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.61
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1,1-dicyclopropyl-3-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-3-oxopropan-2-yl]-2-(4,4,4-trifluoro-3-hydroxybutyl)pyrazole-3-carboxamide?

The IUPAC name of N-[(2S)-1,1-dicyclopropyl-3-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-3-oxopropan-2-yl]-2-(4,4,4-trifluoro-3-hydroxybutyl)pyrazole-3-carboxamide (CID 156779197) is N-[(2S)-1,1-dicyclopropyl-3-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-3-oxopropan-2-yl]-2-(4,4,4-trifluoro-3-hydroxybutyl)pyrazole-3-carboxamide.

What is the SMILES notation for N-[(2S)-1,1-dicyclopropyl-3-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-3-oxopropan-2-yl]-2-(4,4,4-trifluoro-3-hydroxybutyl)pyrazole-3-carboxamide?

The canonical SMILES for N-[(2S)-1,1-dicyclopropyl-3-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-3-oxopropan-2-yl]-2-(4,4,4-trifluoro-3-hydroxybutyl)pyrazole-3-carboxamide is Cc1n[nH]c(C)c1-c1ccc(NC(=O)[C@@H](NC(=O)c2ccnn2CCC(O)C(F)(F)F)C(C2CC2)C2CC2)cc1.

What is the InChIKey of N-[(2S)-1,1-dicyclopropyl-3-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-3-oxopropan-2-yl]-2-(4,4,4-trifluoro-3-hydroxybutyl)pyrazole-3-carboxamide?

The InChIKey is CBGYMFROYVSAIQ-TUXUZCGSSA-N. The full InChI is InChI=1S/C28H33F3N6O3/c1-15-23(16(2)36-35-15)17-7-9-20(10-8-17)33-27(40)25(24(18-3-4-18)19-5-6-19)34-26(39)21-11-13-32-37(21)14-12-22(38)28(29,30)31/h7-11,13,18-19,22,24-25,38H,3-6,12,14H2,1-2H3,(H,33,40)(H,34,39)(H,35,36)/t22?,25-/m0/s1.

What are the key properties of N-[(2S)-1,1-dicyclopropyl-3-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-3-oxopropan-2-yl]-2-(4,4,4-trifluoro-3-hydroxybutyl)pyrazole-3-carboxamide?

N-[(2S)-1,1-dicyclopropyl-3-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-3-oxopropan-2-yl]-2-(4,4,4-trifluoro-3-hydroxybutyl)pyrazole-3-carboxamide has a molecular weight of 558.61 g/mol, XLogP of 4.38, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1,1-dicyclopropyl-3-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-3-oxopropan-2-yl]-2-(4,4,4-trifluoro-3-hydroxybutyl)pyrazole-3-carboxamide is sourced from PubChem (CID 156779197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).