[4-[4-[4-[[3-[3-(difluoromethyl)-1-(2-fluoroethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]piperazine-1-carbonyl]piperidin-1-yl] formate

C32H36F3N9O4 — CID 157025127

About [4-[4-[4-[[3-[3-(difluoromethyl)-1-(2-fluoroethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]piperazine-1-carbonyl]piperidin-1-yl] formate

[4-[4-[4-[[3-[3-(difluoromethyl)-1-(2-fluoroethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]piperazine-1-carbonyl]piperidin-1-yl] formate (PubChem CID 157025127) has the molecular formula C32H36F3N9O4 and a molecular weight of 667.69 g/mol. Its IUPAC name is [4-[4-[4-[[3-[3-(difluoromethyl)-1-(2-fluoroethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]piperazine-1-carbonyl]piperidin-1-yl] formate.

Molecular Properties

• Compound Name: [4-[4-[4-[[3-[3-(difluoromethyl)-1-(2-fluoroethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]piperazine-1-carbonyl]piperidin-1-yl] formate
• PubChem CID: 157025127
• Molecular Formula: C32H36F3N9O4
• Molecular Weight: 667.69 g/mol
• Exact Mass: 667.28
• IUPAC Name: [4-[4-[4-[[3-[3-(difluoromethyl)-1-(2-fluoroethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]piperazine-1-carbonyl]piperidin-1-yl] formate
• SMILES: CCc1cc(Nc2nccn3c(-c4cn(CCF)nc4C(F)F)cnc23)ccc1C(=O)N1CCN(C(=O)C2CCN(OC=O)CC2)CC1
• InChI: InChI=1S/C32H36F3N9O4/c1-2-21-17-23(38-29-30-37-18-26(44(30)12-8-36-29)25-19-42(11-7-33)39-27(25)28(34)35)3-4-24(21)32(47)41-15-13-40(14-16-41)31(46)22-5-9-43(10-6-22)48-20-45/h3-4,8,12,17-20,22,28H,2,5-7,9-11,13-16H2,1H3,(H,36,38)
• InChIKey: XRXVKMKQBBHUAY-UHFFFAOYSA-N
• XLogP: 3.89
• TPSA: 130.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	667.69
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[4-[4-[[3-[3-(difluoromethyl)-1-(2-fluoroethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]piperazine-1-carbonyl]piperidin-1-yl] formate?

The IUPAC name of [4-[4-[4-[[3-[3-(difluoromethyl)-1-(2-fluoroethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]piperazine-1-carbonyl]piperidin-1-yl] formate (CID 157025127) is [4-[4-[4-[[3-[3-(difluoromethyl)-1-(2-fluoroethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]piperazine-1-carbonyl]piperidin-1-yl] formate.

What is the SMILES notation for [4-[4-[4-[[3-[3-(difluoromethyl)-1-(2-fluoroethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]piperazine-1-carbonyl]piperidin-1-yl] formate?

The canonical SMILES for [4-[4-[4-[[3-[3-(difluoromethyl)-1-(2-fluoroethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]piperazine-1-carbonyl]piperidin-1-yl] formate is CCc1cc(Nc2nccn3c(-c4cn(CCF)nc4C(F)F)cnc23)ccc1C(=O)N1CCN(C(=O)C2CCN(OC=O)CC2)CC1.

What is the InChIKey of [4-[4-[4-[[3-[3-(difluoromethyl)-1-(2-fluoroethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]piperazine-1-carbonyl]piperidin-1-yl] formate?

The InChIKey is XRXVKMKQBBHUAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36F3N9O4/c1-2-21-17-23(38-29-30-37-18-26(44(30)12-8-36-29)25-19-42(11-7-33)39-27(25)28(34)35)3-4-24(21)32(47)41-15-13-40(14-16-41)31(46)22-5-9-43(10-6-22)48-20-45/h3-4,8,12,17-20,22,28H,2,5-7,9-11,13-16H2,1H3,(H,36,38).

What are the key properties of [4-[4-[4-[[3-[3-(difluoromethyl)-1-(2-fluoroethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]piperazine-1-carbonyl]piperidin-1-yl] formate?

[4-[4-[4-[[3-[3-(difluoromethyl)-1-(2-fluoroethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]piperazine-1-carbonyl]piperidin-1-yl] formate has a molecular weight of 667.69 g/mol, XLogP of 3.89, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[4-[4-[[3-[3-(difluoromethyl)-1-(2-fluoroethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]piperazine-1-carbonyl]piperidin-1-yl] formate is sourced from PubChem (CID 157025127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).