N-[2-(3-aminopyrrolidin-1-yl)ethyl]-4-[[3-[1-(cyanomethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzamide;formamide;methane

C29H36F3N11O2 — CID 157025476

About N-[2-(3-aminopyrrolidin-1-yl)ethyl]-4-[[3-[1-(cyanomethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzamide;formamide;methane

N-[2-(3-aminopyrrolidin-1-yl)ethyl]-4-[[3-[1-(cyanomethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzamide;formamide;methane (PubChem CID 157025476) has the molecular formula C29H36F3N11O2 and a molecular weight of 627.68 g/mol. Its IUPAC name is N-[2-(3-aminopyrrolidin-1-yl)ethyl]-4-[[3-[1-(cyanomethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzamide;formamide;methane.

Molecular Properties

• Compound Name: N-[2-(3-aminopyrrolidin-1-yl)ethyl]-4-[[3-[1-(cyanomethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzamide;formamide;methane
• PubChem CID: 157025476
• Molecular Formula: C29H36F3N11O2
• Molecular Weight: 627.68 g/mol
• Exact Mass: 627.30
• IUPAC Name: N-[2-(3-aminopyrrolidin-1-yl)ethyl]-4-[[3-[1-(cyanomethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzamide;formamide;methane
• SMILES: C.CCc1cc(Nc2nccn3c(-c4cn(CC#N)nc4C(F)(F)F)cnc23)ccc1C(=O)NCCN1CCC(N)C1.NC=O
• InChI: InChI=1S/C27H29F3N10O.CH3NO.CH4/c1-2-17-13-19(3-4-20(17)26(41)34-7-11-38-9-5-18(32)15-38)36-24-25-35-14-22(40(25)12-8-33-24)21-16-39(10-6-31)37-23(21)27(28,29)30;2-1-3;/h3-4,8,12-14,16,18H,2,5,7,9-11,15,32H2,1H3,(H,33,36)(H,34,41);1H,(H2,2,3);1H4
• InChIKey: UGXARQDDIIEISR-UHFFFAOYSA-N
• XLogP: 2.94
• TPSA: 185.28 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.68
LogP ≤ 5	2.94
H-Bond Donors ≤ 5	4
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 N-[2-(3-aminopyrrolidin-1-yl)ethyl]-4-[[3-[1-(cyanomethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzamide;formamide;methane?

The IUPAC name of N-[2-(3-aminopyrrolidin-1-yl)ethyl]-4-[[3-[1-(cyanomethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzamide;formamide;methane (CID 157025476) is N-[2-(3-aminopyrrolidin-1-yl)ethyl]-4-[[3-[1-(cyanomethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzamide;formamide;methane.

What is the SMILES notation for N-[2-(3-aminopyrrolidin-1-yl)ethyl]-4-[[3-[1-(cyanomethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzamide;formamide;methane?

The canonical SMILES for N-[2-(3-aminopyrrolidin-1-yl)ethyl]-4-[[3-[1-(cyanomethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzamide;formamide;methane is C.CCc1cc(Nc2nccn3c(-c4cn(CC#N)nc4C(F)(F)F)cnc23)ccc1C(=O)NCCN1CCC(N)C1.NC=O.

What is the InChIKey of N-[2-(3-aminopyrrolidin-1-yl)ethyl]-4-[[3-[1-(cyanomethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzamide;formamide;methane?

The InChIKey is UGXARQDDIIEISR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F3N10O.CH3NO.CH4/c1-2-17-13-19(3-4-20(17)26(41)34-7-11-38-9-5-18(32)15-38)36-24-25-35-14-22(40(25)12-8-33-24)21-16-39(10-6-31)37-23(21)27(28,29)30;2-1-3;/h3-4,8,12-14,16,18H,2,5,7,9-11,15,32H2,1H3,(H,33,36)(H,34,41);1H,(H2,2,3);1H4.

What are the key properties of N-[2-(3-aminopyrrolidin-1-yl)ethyl]-4-[[3-[1-(cyanomethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzamide;formamide;methane?

N-[2-(3-aminopyrrolidin-1-yl)ethyl]-4-[[3-[1-(cyanomethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzamide;formamide;methane has a molecular weight of 627.68 g/mol, XLogP of 2.94, 9 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(3-aminopyrrolidin-1-yl)ethyl]-4-[[3-[1-(cyanomethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzamide;formamide;methane is sourced from PubChem (CID 157025476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).