[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[4-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)-5-fluoro-4-pyridinyl]piperazin-1-yl]methanone

C23H23F3N8O — CID 166859306

About [(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[4-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)-5-fluoro-4-pyridinyl]piperazin-1-yl]methanone

[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[4-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)-5-fluoro-4-pyridinyl]piperazin-1-yl]methanone (PubChem CID 166859306) has the molecular formula C23H23F3N8O and a molecular weight of 484.49 g/mol. Its IUPAC name is [(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[4-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)-5-fluoro-4-pyridinyl]piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: [(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[4-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)-5-fluoro-4-pyridinyl]piperazin-1-yl]methanone
• PubChem CID: 166859306
• Molecular Formula: C23H23F3N8O
• Molecular Weight: 484.49 g/mol
• Exact Mass: 484.19
• IUPAC Name: [(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[4-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)-5-fluoro-4-pyridinyl]piperazin-1-yl]methanone
• SMILES: Cc1nc(C)n(-c2cc(N3CCN(C(=O)N4N=CC[C@H]4c4cc(F)cc(F)c4)CC3)c(F)cn2)n1
• InChI: InChI=1S/C23H23F3N8O/c1-14-29-15(2)33(30-14)22-12-21(19(26)13-27-22)31-5-7-32(8-6-31)23(35)34-20(3-4-28-34)16-9-17(24)11-18(25)10-16/h4,9-13,20H,3,5-8H2,1-2H3/t20-/m0/s1
• InChIKey: CTXUTBZJOKEKJK-FQEVSTJZSA-N
• XLogP: 3.37
• TPSA: 82.75 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.49
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[4-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)-5-fluoro-4-pyridinyl]piperazin-1-yl]methanone?

The IUPAC name of [(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[4-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)-5-fluoro-4-pyridinyl]piperazin-1-yl]methanone (CID 166859306) is [(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[4-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)-5-fluoro-4-pyridinyl]piperazin-1-yl]methanone.

What is the SMILES notation for [(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[4-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)-5-fluoro-4-pyridinyl]piperazin-1-yl]methanone?

The canonical SMILES for [(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[4-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)-5-fluoro-4-pyridinyl]piperazin-1-yl]methanone is Cc1nc(C)n(-c2cc(N3CCN(C(=O)N4N=CC[C@H]4c4cc(F)cc(F)c4)CC3)c(F)cn2)n1.

What is the InChIKey of [(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[4-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)-5-fluoro-4-pyridinyl]piperazin-1-yl]methanone?

The InChIKey is CTXUTBZJOKEKJK-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H23F3N8O/c1-14-29-15(2)33(30-14)22-12-21(19(26)13-27-22)31-5-7-32(8-6-31)23(35)34-20(3-4-28-34)16-9-17(24)11-18(25)10-16/h4,9-13,20H,3,5-8H2,1-2H3/t20-/m0/s1.

What are the key properties of [(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[4-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)-5-fluoro-4-pyridinyl]piperazin-1-yl]methanone?

[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[4-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)-5-fluoro-4-pyridinyl]piperazin-1-yl]methanone has a molecular weight of 484.49 g/mol, XLogP of 3.37, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[4-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)-5-fluoro-4-pyridinyl]piperazin-1-yl]methanone is sourced from PubChem (CID 166859306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).