2-[4-[8-[4-[4-(2-aminoacetyl)piperazine-1-carbonyl]-3-fluoroanilino]imidazo[1,2-a]pyrazin-3-yl]-3-(trifluoromethyl)pyrazol-1-yl]acetonitrile

C25H22F4N10O2 — CID 157024850

About 2-[4-[8-[4-[4-(2-aminoacetyl)piperazine-1-carbonyl]-3-fluoroanilino]imidazo[1,2-a]pyrazin-3-yl]-3-(trifluoromethyl)pyrazol-1-yl]acetonitrile

2-[4-[8-[4-[4-(2-aminoacetyl)piperazine-1-carbonyl]-3-fluoroanilino]imidazo[1,2-a]pyrazin-3-yl]-3-(trifluoromethyl)pyrazol-1-yl]acetonitrile (PubChem CID 157024850) has the molecular formula C25H22F4N10O2 and a molecular weight of 570.51 g/mol. Its IUPAC name is 2-[4-[8-[4-[4-(2-aminoacetyl)piperazine-1-carbonyl]-3-fluoroanilino]imidazo[1,2-a]pyrazin-3-yl]-3-(trifluoromethyl)pyrazol-1-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[4-[8-[4-[4-(2-aminoacetyl)piperazine-1-carbonyl]-3-fluoroanilino]imidazo[1,2-a]pyrazin-3-yl]-3-(trifluoromethyl)pyrazol-1-yl]acetonitrile
• PubChem CID: 157024850
• Molecular Formula: C25H22F4N10O2
• Molecular Weight: 570.51 g/mol
• Exact Mass: 570.19
• IUPAC Name: 2-[4-[8-[4-[4-(2-aminoacetyl)piperazine-1-carbonyl]-3-fluoroanilino]imidazo[1,2-a]pyrazin-3-yl]-3-(trifluoromethyl)pyrazol-1-yl]acetonitrile
• SMILES: N#CCn1cc(-c2cnc3c(Nc4ccc(C(=O)N5CCN(C(=O)CN)CC5)c(F)c4)nccn23)c(C(F)(F)F)n1
• InChI: InChI=1S/C25H22F4N10O2/c26-18-11-15(1-2-16(18)24(41)37-9-7-36(8-10-37)20(40)12-31)34-22-23-33-13-19(39(23)6-4-32-22)17-14-38(5-3-30)35-21(17)25(27,28)29/h1-2,4,6,11,13-14H,5,7-10,12,31H2,(H,32,34)
• InChIKey: AZBYEHCXVBFOAT-UHFFFAOYSA-N
• XLogP: 2.26
• TPSA: 150.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.51
LogP ≤ 5	2.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[4-[8-[4-[4-(2-aminoacetyl)piperazine-1-carbonyl]-3-fluoroanilino]imidazo[1,2-a]pyrazin-3-yl]-3-(trifluoromethyl)pyrazol-1-yl]acetonitrile?

The IUPAC name of 2-[4-[8-[4-[4-(2-aminoacetyl)piperazine-1-carbonyl]-3-fluoroanilino]imidazo[1,2-a]pyrazin-3-yl]-3-(trifluoromethyl)pyrazol-1-yl]acetonitrile (CID 157024850) is 2-[4-[8-[4-[4-(2-aminoacetyl)piperazine-1-carbonyl]-3-fluoroanilino]imidazo[1,2-a]pyrazin-3-yl]-3-(trifluoromethyl)pyrazol-1-yl]acetonitrile.

What is the SMILES notation for 2-[4-[8-[4-[4-(2-aminoacetyl)piperazine-1-carbonyl]-3-fluoroanilino]imidazo[1,2-a]pyrazin-3-yl]-3-(trifluoromethyl)pyrazol-1-yl]acetonitrile?

The canonical SMILES for 2-[4-[8-[4-[4-(2-aminoacetyl)piperazine-1-carbonyl]-3-fluoroanilino]imidazo[1,2-a]pyrazin-3-yl]-3-(trifluoromethyl)pyrazol-1-yl]acetonitrile is N#CCn1cc(-c2cnc3c(Nc4ccc(C(=O)N5CCN(C(=O)CN)CC5)c(F)c4)nccn23)c(C(F)(F)F)n1.

What is the InChIKey of 2-[4-[8-[4-[4-(2-aminoacetyl)piperazine-1-carbonyl]-3-fluoroanilino]imidazo[1,2-a]pyrazin-3-yl]-3-(trifluoromethyl)pyrazol-1-yl]acetonitrile?

The InChIKey is AZBYEHCXVBFOAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F4N10O2/c26-18-11-15(1-2-16(18)24(41)37-9-7-36(8-10-37)20(40)12-31)34-22-23-33-13-19(39(23)6-4-32-22)17-14-38(5-3-30)35-21(17)25(27,28)29/h1-2,4,6,11,13-14H,5,7-10,12,31H2,(H,32,34).

What are the key properties of 2-[4-[8-[4-[4-(2-aminoacetyl)piperazine-1-carbonyl]-3-fluoroanilino]imidazo[1,2-a]pyrazin-3-yl]-3-(trifluoromethyl)pyrazol-1-yl]acetonitrile?

2-[4-[8-[4-[4-(2-aminoacetyl)piperazine-1-carbonyl]-3-fluoroanilino]imidazo[1,2-a]pyrazin-3-yl]-3-(trifluoromethyl)pyrazol-1-yl]acetonitrile has a molecular weight of 570.51 g/mol, XLogP of 2.26, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[8-[4-[4-(2-aminoacetyl)piperazine-1-carbonyl]-3-fluoroanilino]imidazo[1,2-a]pyrazin-3-yl]-3-(trifluoromethyl)pyrazol-1-yl]acetonitrile is sourced from PubChem (CID 157024850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).