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

C27H31F3N10O2 — CID 155922332

About [1-(3-methoxypropyl)pyrazol-4-yl]-[2-pyrazolidin-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-pyrazolidin-4-yl-4-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]piperazin-1-yl]methanone (PubChem CID 155922332) has the molecular formula C27H31F3N10O2 and a molecular weight of 584.61 g/mol. Its IUPAC name is [1-(3-methoxypropyl)pyrazol-4-yl]-[2-pyrazolidin-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-pyrazolidin-4-yl-4-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]piperazin-1-yl]methanone
• PubChem CID: 155922332
• Molecular Formula: C27H31F3N10O2
• Molecular Weight: 584.61 g/mol
• Exact Mass: 584.26
• IUPAC Name: [1-(3-methoxypropyl)pyrazol-4-yl]-[2-pyrazolidin-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)CC2C2CNNC2)cn1
• InChI: InChI=1S/C27H31F3N10O2/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/h3-6,13-16,18,22,33-34H,2,7-12,17H2,1H3
• InChIKey: TWSNOCTYEUZBFK-UHFFFAOYSA-N
• XLogP: 2.10
• TPSA: 117.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.61
LogP ≤ 5	2.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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-pyrazolidin-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-pyrazolidin-4-yl-4-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]piperazin-1-yl]methanone (CID 155922332) is [1-(3-methoxypropyl)pyrazol-4-yl]-[2-pyrazolidin-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-pyrazolidin-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-pyrazolidin-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)CC2C2CNNC2)cn1.

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

The InChIKey is TWSNOCTYEUZBFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F3N10O2/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/h3-6,13-16,18,22,33-34H,2,7-12,17H2,1H3.

What are the key properties of [1-(3-methoxypropyl)pyrazol-4-yl]-[2-pyrazolidin-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-pyrazolidin-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 584.61 g/mol, XLogP of 2.10, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [1-(3-methoxypropyl)pyrazol-4-yl]-[2-pyrazolidin-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 155922332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).