N-[(2-aminocyclopropyl)methyl]-4-[[3-[1-cyclobutyl-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzamide

C₂₇H₂₉F₃N₈O — CID 157025365

About N-[(2-aminocyclopropyl)methyl]-4-[[3-[1-cyclobutyl-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzamide

N-[(2-aminocyclopropyl)methyl]-4-[[3-[1-cyclobutyl-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzamide (PubChem CID 157025365) has the molecular formula C₂₇H₂₉F₃N₈O and a molecular weight of 538.58 g/mol. Its IUPAC name is N-[(2-aminocyclopropyl)methyl]-4-[[3-[1-cyclobutyl-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzamide.

Molecular Properties

• Compound Name: N-[(2-aminocyclopropyl)methyl]-4-[[3-[1-cyclobutyl-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzamide
• PubChem CID: 157025365
• Molecular Formula: C₂₇H₂₉F₃N₈O
• Molecular Weight: 538.58 g/mol
• Exact Mass: 538.24
• IUPAC Name: N-[(2-aminocyclopropyl)methyl]-4-[[3-[1-cyclobutyl-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzamide
• SMILES: CCc1cc(Nc2nccn3c(-c4cn(C5CCC5)nc4C(F)(F)F)cnc23)ccc1C(=O)NCC1CC1N
• InChI: InChI=1S/C27H29F3N8O/c1-2-15-10-17(6-7-19(15)26(39)34-12-16-11-21(16)31)35-24-25-33-13-22(37(25)9-8-32-24)20-14-38(18-4-3-5-18)36-23(20)27(28,29)30/h6-10,13-14,16,18,21H,2-5,11-12,31H2,1H3,(H,32,35)(H,34,39)
• InChIKey: OXXZQTACSPNYGA-UHFFFAOYSA-N
• XLogP: 4.72
• TPSA: 115.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.58
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[(2-aminocyclopropyl)methyl]-4-[[3-[1-cyclobutyl-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzamide?

The IUPAC name of N-[(2-aminocyclopropyl)methyl]-4-[[3-[1-cyclobutyl-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzamide (CID 157025365) is N-[(2-aminocyclopropyl)methyl]-4-[[3-[1-cyclobutyl-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzamide.

What is the SMILES notation for N-[(2-aminocyclopropyl)methyl]-4-[[3-[1-cyclobutyl-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzamide?

The canonical SMILES for N-[(2-aminocyclopropyl)methyl]-4-[[3-[1-cyclobutyl-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzamide is CCc1cc(Nc2nccn3c(-c4cn(C5CCC5)nc4C(F)(F)F)cnc23)ccc1C(=O)NCC1CC1N.

What is the InChIKey of N-[(2-aminocyclopropyl)methyl]-4-[[3-[1-cyclobutyl-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzamide?

The InChIKey is OXXZQTACSPNYGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F3N8O/c1-2-15-10-17(6-7-19(15)26(39)34-12-16-11-21(16)31)35-24-25-33-13-22(37(25)9-8-32-24)20-14-38(18-4-3-5-18)36-23(20)27(28,29)30/h6-10,13-14,16,18,21H,2-5,11-12,31H2,1H3,(H,32,35)(H,34,39).

What are the key properties of N-[(2-aminocyclopropyl)methyl]-4-[[3-[1-cyclobutyl-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzamide?

N-[(2-aminocyclopropyl)methyl]-4-[[3-[1-cyclobutyl-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzamide has a molecular weight of 538.58 g/mol, XLogP of 4.72, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2-aminocyclopropyl)methyl]-4-[[3-[1-cyclobutyl-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzamide is sourced from PubChem (CID 157025365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 157025365 — identifiers, structure, computed properties (public domain)

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