[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[4-[5-fluoro-4-[5-(trifluoromethyl)-2H-triazol-4-yl]pyrimidin-2-yl]piperazin-1-yl]methanone

C21H17F6N9O — CID 166859807

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

[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[4-[5-fluoro-4-[5-(trifluoromethyl)-2H-triazol-4-yl]pyrimidin-2-yl]piperazin-1-yl]methanone (PubChem CID 166859807) has the molecular formula C21H17F6N9O and a molecular weight of 525.42 g/mol. Its IUPAC name is [(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[4-[5-fluoro-4-[5-(trifluoromethyl)-2H-triazol-4-yl]pyrimidin-2-yl]piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: [(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[4-[5-fluoro-4-[5-(trifluoromethyl)-2H-triazol-4-yl]pyrimidin-2-yl]piperazin-1-yl]methanone
• PubChem CID: 166859807
• Molecular Formula: C21H17F6N9O
• Molecular Weight: 525.42 g/mol
• Exact Mass: 525.15
• IUPAC Name: [(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[4-[5-fluoro-4-[5-(trifluoromethyl)-2H-triazol-4-yl]pyrimidin-2-yl]piperazin-1-yl]methanone
• SMILES: O=C(N1CCN(c2ncc(F)c(-c3n[nH]nc3C(F)(F)F)n2)CC1)N1N=CC[C@H]1c1cc(F)cc(F)c1
• InChI: InChI=1S/C21H17F6N9O/c22-12-7-11(8-13(23)9-12)15-1-2-29-36(15)20(37)35-5-3-34(4-6-35)19-28-10-14(24)16(30-19)17-18(21(25,26)27)32-33-31-17/h2,7-10,15H,1,3-6H2,(H,31,32,33)/t15-/m0/s1
• InChIKey: RUNGALWYGLPSCN-HNNXBMFYSA-N
• XLogP: 3.37
• TPSA: 106.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.42
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	1
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-[5-fluoro-4-[5-(trifluoromethyl)-2H-triazol-4-yl]pyrimidin-2-yl]piperazin-1-yl]methanone?

The IUPAC name of [(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[4-[5-fluoro-4-[5-(trifluoromethyl)-2H-triazol-4-yl]pyrimidin-2-yl]piperazin-1-yl]methanone (CID 166859807) is [(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[4-[5-fluoro-4-[5-(trifluoromethyl)-2H-triazol-4-yl]pyrimidin-2-yl]piperazin-1-yl]methanone.

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

The canonical SMILES for [(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[4-[5-fluoro-4-[5-(trifluoromethyl)-2H-triazol-4-yl]pyrimidin-2-yl]piperazin-1-yl]methanone is O=C(N1CCN(c2ncc(F)c(-c3n[nH]nc3C(F)(F)F)n2)CC1)N1N=CC[C@H]1c1cc(F)cc(F)c1.

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

The InChIKey is RUNGALWYGLPSCN-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H17F6N9O/c22-12-7-11(8-13(23)9-12)15-1-2-29-36(15)20(37)35-5-3-34(4-6-35)19-28-10-14(24)16(30-19)17-18(21(25,26)27)32-33-31-17/h2,7-10,15H,1,3-6H2,(H,31,32,33)/t15-/m0/s1.

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

[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[4-[5-fluoro-4-[5-(trifluoromethyl)-2H-triazol-4-yl]pyrimidin-2-yl]piperazin-1-yl]methanone has a molecular weight of 525.42 g/mol, XLogP of 3.37, 3 rotatable bonds, 1 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-[5-fluoro-4-[5-(trifluoromethyl)-2H-triazol-4-yl]pyrimidin-2-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 166859807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).