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

C20H18F2IN9O — CID 168862204

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

[4-[5-fluoro-4-(5-iodo-2H-triazol-4-yl)pyrimidin-2-yl]piperazin-1-yl]-[(3S)-3-(3-fluorophenyl)-3,4-dihydropyrazol-2-yl]methanone (PubChem CID 168862204) has the molecular formula C20H18F2IN9O and a molecular weight of 565.33 g/mol. Its IUPAC name is [4-[5-fluoro-4-(5-iodo-2H-triazol-4-yl)pyrimidin-2-yl]piperazin-1-yl]-[(3S)-3-(3-fluorophenyl)-3,4-dihydropyrazol-2-yl]methanone.

Molecular Properties

• Compound Name: [4-[5-fluoro-4-(5-iodo-2H-triazol-4-yl)pyrimidin-2-yl]piperazin-1-yl]-[(3S)-3-(3-fluorophenyl)-3,4-dihydropyrazol-2-yl]methanone
• PubChem CID: 168862204
• Molecular Formula: C20H18F2IN9O
• Molecular Weight: 565.33 g/mol
• Exact Mass: 565.06
• IUPAC Name: [4-[5-fluoro-4-(5-iodo-2H-triazol-4-yl)pyrimidin-2-yl]piperazin-1-yl]-[(3S)-3-(3-fluorophenyl)-3,4-dihydropyrazol-2-yl]methanone
• SMILES: O=C(N1CCN(c2ncc(F)c(-c3n[nH]nc3I)n2)CC1)N1N=CC[C@H]1c1cccc(F)c1
• InChI: InChI=1S/C20H18F2IN9O/c21-13-3-1-2-12(10-13)15-4-5-25-32(15)20(33)31-8-6-30(7-9-31)19-24-11-14(22)16(26-19)17-18(23)28-29-27-17/h1-3,5,10-11,15H,4,6-9H2,(H,27,28,29)/t15-/m0/s1
• InChIKey: IRGLOFHYJZDOFT-HNNXBMFYSA-N
• XLogP: 2.82
• TPSA: 106.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.33
LogP ≤ 5	2.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[5-fluoro-4-(5-iodo-2H-triazol-4-yl)pyrimidin-2-yl]piperazin-1-yl]-[(3S)-3-(3-fluorophenyl)-3,4-dihydropyrazol-2-yl]methanone?

The IUPAC name of [4-[5-fluoro-4-(5-iodo-2H-triazol-4-yl)pyrimidin-2-yl]piperazin-1-yl]-[(3S)-3-(3-fluorophenyl)-3,4-dihydropyrazol-2-yl]methanone (CID 168862204) is [4-[5-fluoro-4-(5-iodo-2H-triazol-4-yl)pyrimidin-2-yl]piperazin-1-yl]-[(3S)-3-(3-fluorophenyl)-3,4-dihydropyrazol-2-yl]methanone.

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

The canonical SMILES for [4-[5-fluoro-4-(5-iodo-2H-triazol-4-yl)pyrimidin-2-yl]piperazin-1-yl]-[(3S)-3-(3-fluorophenyl)-3,4-dihydropyrazol-2-yl]methanone is O=C(N1CCN(c2ncc(F)c(-c3n[nH]nc3I)n2)CC1)N1N=CC[C@H]1c1cccc(F)c1.

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

The InChIKey is IRGLOFHYJZDOFT-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H18F2IN9O/c21-13-3-1-2-12(10-13)15-4-5-25-32(15)20(33)31-8-6-30(7-9-31)19-24-11-14(22)16(26-19)17-18(23)28-29-27-17/h1-3,5,10-11,15H,4,6-9H2,(H,27,28,29)/t15-/m0/s1.

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

[4-[5-fluoro-4-(5-iodo-2H-triazol-4-yl)pyrimidin-2-yl]piperazin-1-yl]-[(3S)-3-(3-fluorophenyl)-3,4-dihydropyrazol-2-yl]methanone has a molecular weight of 565.33 g/mol, XLogP of 2.82, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[5-fluoro-4-(5-iodo-2H-triazol-4-yl)pyrimidin-2-yl]piperazin-1-yl]-[(3S)-3-(3-fluorophenyl)-3,4-dihydropyrazol-2-yl]methanone is sourced from PubChem (CID 168862204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).