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

C27H27F3N10O2 — CID 139365105

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

[1-(3-methoxypropyl)pyrazol-4-yl]-[2-(1H-pyrazol-4-yl)-4-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]piperazin-1-yl]methanone (PubChem CID 139365105) has the molecular formula C27H27F3N10O2 and a molecular weight of 580.58 g/mol. Its IUPAC name is [1-(3-methoxypropyl)pyrazol-4-yl]-[2-(1H-pyrazol-4-yl)-4-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: [1-(3-methoxypropyl)pyrazol-4-yl]-[2-(1H-pyrazol-4-yl)-4-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]piperazin-1-yl]methanone
• PubChem CID: 139365105
• Molecular Formula: C27H27F3N10O2
• Molecular Weight: 580.58 g/mol
• Exact Mass: 580.23
• IUPAC Name: [1-(3-methoxypropyl)pyrazol-4-yl]-[2-(1H-pyrazol-4-yl)-4-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]piperazin-1-yl]methanone
• SMILES: COCCCn1cc(C(=O)N2CCN(c3ccnc(-c4cnc5ccc(C(F)(F)F)cn45)n3)CC2c2cn[nH]c2)cn1
• InChI: InChI=1S/C27H27F3N10O2/c1-42-10-2-7-38-15-19(13-35-38)26(41)39-9-8-37(17-22(39)18-11-33-34-12-18)24-5-6-31-25(36-24)21-14-32-23-4-3-20(16-40(21)23)27(28,29)30/h3-6,11-16,22H,2,7-10,17H2,1H3,(H,33,34)
• InChIKey: TWLFHPHIXFLZIQ-UHFFFAOYSA-N
• XLogP: 3.47
• TPSA: 122.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.58
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [1-(3-methoxypropyl)pyrazol-4-yl]-[2-(1H-pyrazol-4-yl)-4-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]piperazin-1-yl]methanone (CID 139365105) is [1-(3-methoxypropyl)pyrazol-4-yl]-[2-(1H-pyrazol-4-yl)-4-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]piperazin-1-yl]methanone.

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

The canonical SMILES for [1-(3-methoxypropyl)pyrazol-4-yl]-[2-(1H-pyrazol-4-yl)-4-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]piperazin-1-yl]methanone is COCCCn1cc(C(=O)N2CCN(c3ccnc(-c4cnc5ccc(C(F)(F)F)cn45)n3)CC2c2cn[nH]c2)cn1.

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

The InChIKey is TWLFHPHIXFLZIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3N10O2/c1-42-10-2-7-38-15-19(13-35-38)26(41)39-9-8-37(17-22(39)18-11-33-34-12-18)24-5-6-31-25(36-24)21-14-32-23-4-3-20(16-40(21)23)27(28,29)30/h3-6,11-16,22H,2,7-10,17H2,1H3,(H,33,34).

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

[1-(3-methoxypropyl)pyrazol-4-yl]-[2-(1H-pyrazol-4-yl)-4-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]piperazin-1-yl]methanone has a molecular weight of 580.58 g/mol, XLogP of 3.47, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [1-(3-methoxypropyl)pyrazol-4-yl]-[2-(1H-pyrazol-4-yl)-4-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 139365105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).