[2-(1H-pyrazol-4-yl)-4-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]piperazin-1-yl]-(2H-triazol-4-yl)methanone

C22H18F3N11O — CID 139344605

About [2-(1H-pyrazol-4-yl)-4-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]piperazin-1-yl]-(2H-triazol-4-yl)methanone

[2-(1H-pyrazol-4-yl)-4-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]piperazin-1-yl]-(2H-triazol-4-yl)methanone (PubChem CID 139344605) has the molecular formula C22H18F3N11O and a molecular weight of 509.46 g/mol. Its IUPAC name is [2-(1H-pyrazol-4-yl)-4-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]piperazin-1-yl]-(2H-triazol-4-yl)methanone.

Molecular Properties

• Compound Name: [2-(1H-pyrazol-4-yl)-4-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]piperazin-1-yl]-(2H-triazol-4-yl)methanone
• PubChem CID: 139344605
• Molecular Formula: C22H18F3N11O
• Molecular Weight: 509.46 g/mol
• Exact Mass: 509.16
• IUPAC Name: [2-(1H-pyrazol-4-yl)-4-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]piperazin-1-yl]-(2H-triazol-4-yl)methanone
• SMILES: O=C(c1cn[nH]n1)N1CCN(c2ccnc(-c3cnc4ccc(C(F)(F)F)cn34)n2)CC1c1cn[nH]c1
• InChI: InChI=1S/C22H18F3N11O/c23-22(24,25)14-1-2-18-27-10-16(36(18)11-14)20-26-4-3-19(31-20)34-5-6-35(21(37)15-9-30-33-32-15)17(12-34)13-7-28-29-8-13/h1-4,7-11,17H,5-6,12H2,(H,28,29)(H,30,32,33)
• InChIKey: NFFBWGCLBYMJND-UHFFFAOYSA-N
• XLogP: 2.36
• TPSA: 136.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.46
LogP ≤ 5	2.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [2-(1H-pyrazol-4-yl)-4-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]piperazin-1-yl]-(2H-triazol-4-yl)methanone?

The IUPAC name of [2-(1H-pyrazol-4-yl)-4-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]piperazin-1-yl]-(2H-triazol-4-yl)methanone (CID 139344605) is [2-(1H-pyrazol-4-yl)-4-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]piperazin-1-yl]-(2H-triazol-4-yl)methanone.

What is the SMILES notation for [2-(1H-pyrazol-4-yl)-4-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]piperazin-1-yl]-(2H-triazol-4-yl)methanone?

The canonical SMILES for [2-(1H-pyrazol-4-yl)-4-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]piperazin-1-yl]-(2H-triazol-4-yl)methanone is O=C(c1cn[nH]n1)N1CCN(c2ccnc(-c3cnc4ccc(C(F)(F)F)cn34)n2)CC1c1cn[nH]c1.

What is the InChIKey of [2-(1H-pyrazol-4-yl)-4-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]piperazin-1-yl]-(2H-triazol-4-yl)methanone?

The InChIKey is NFFBWGCLBYMJND-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N11O/c23-22(24,25)14-1-2-18-27-10-16(36(18)11-14)20-26-4-3-19(31-20)34-5-6-35(21(37)15-9-30-33-32-15)17(12-34)13-7-28-29-8-13/h1-4,7-11,17H,5-6,12H2,(H,28,29)(H,30,32,33).

What are the key properties of [2-(1H-pyrazol-4-yl)-4-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]piperazin-1-yl]-(2H-triazol-4-yl)methanone?

[2-(1H-pyrazol-4-yl)-4-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]piperazin-1-yl]-(2H-triazol-4-yl)methanone has a molecular weight of 509.46 g/mol, XLogP of 2.36, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(1H-pyrazol-4-yl)-4-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]piperazin-1-yl]-(2H-triazol-4-yl)methanone is sourced from PubChem (CID 139344605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).