3-amino-5-(1,3-oxazol-2-yl)-6-quinolin-6-yl-N-[[1-(2,2,2-trifluoroethyl)benzimidazol-4-yl]methyl]pyrazine-2-carboxamide

C27H19F3N8O2 — CID 154658249

About 3-amino-5-(1,3-oxazol-2-yl)-6-quinolin-6-yl-N-[[1-(2,2,2-trifluoroethyl)benzimidazol-4-yl]methyl]pyrazine-2-carboxamide

3-amino-5-(1,3-oxazol-2-yl)-6-quinolin-6-yl-N-[[1-(2,2,2-trifluoroethyl)benzimidazol-4-yl]methyl]pyrazine-2-carboxamide (PubChem CID 154658249) has the molecular formula C27H19F3N8O2 and a molecular weight of 544.50 g/mol. Its IUPAC name is 3-amino-5-(1,3-oxazol-2-yl)-6-quinolin-6-yl-N-[[1-(2,2,2-trifluoroethyl)benzimidazol-4-yl]methyl]pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: 3-amino-5-(1,3-oxazol-2-yl)-6-quinolin-6-yl-N-[[1-(2,2,2-trifluoroethyl)benzimidazol-4-yl]methyl]pyrazine-2-carboxamide
• PubChem CID: 154658249
• Molecular Formula: C27H19F3N8O2
• Molecular Weight: 544.50 g/mol
• Exact Mass: 544.16
• IUPAC Name: 3-amino-5-(1,3-oxazol-2-yl)-6-quinolin-6-yl-N-[[1-(2,2,2-trifluoroethyl)benzimidazol-4-yl]methyl]pyrazine-2-carboxamide
• SMILES: Nc1nc(-c2ncco2)c(-c2ccc3ncccc3c2)nc1C(=O)NCc1cccc2c1ncn2CC(F)(F)F
• InChI: InChI=1S/C27H19F3N8O2/c28-27(29,30)13-38-14-35-20-17(3-1-5-19(20)38)12-34-25(39)23-24(31)37-22(26-33-9-10-40-26)21(36-23)16-6-7-18-15(11-16)4-2-8-32-18/h1-11,14H,12-13H2,(H2,31,37)(H,34,39)
• InChIKey: HUKPZXOWZDDQHV-UHFFFAOYSA-N
• XLogP: 4.77
• TPSA: 137.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.50
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-(1,3-oxazol-2-yl)-6-quinolin-6-yl-N-[[1-(2,2,2-trifluoroethyl)benzimidazol-4-yl]methyl]pyrazine-2-carboxamide?

The IUPAC name of 3-amino-5-(1,3-oxazol-2-yl)-6-quinolin-6-yl-N-[[1-(2,2,2-trifluoroethyl)benzimidazol-4-yl]methyl]pyrazine-2-carboxamide (CID 154658249) is 3-amino-5-(1,3-oxazol-2-yl)-6-quinolin-6-yl-N-[[1-(2,2,2-trifluoroethyl)benzimidazol-4-yl]methyl]pyrazine-2-carboxamide.

What is the SMILES notation for 3-amino-5-(1,3-oxazol-2-yl)-6-quinolin-6-yl-N-[[1-(2,2,2-trifluoroethyl)benzimidazol-4-yl]methyl]pyrazine-2-carboxamide?

The canonical SMILES for 3-amino-5-(1,3-oxazol-2-yl)-6-quinolin-6-yl-N-[[1-(2,2,2-trifluoroethyl)benzimidazol-4-yl]methyl]pyrazine-2-carboxamide is Nc1nc(-c2ncco2)c(-c2ccc3ncccc3c2)nc1C(=O)NCc1cccc2c1ncn2CC(F)(F)F.

What is the InChIKey of 3-amino-5-(1,3-oxazol-2-yl)-6-quinolin-6-yl-N-[[1-(2,2,2-trifluoroethyl)benzimidazol-4-yl]methyl]pyrazine-2-carboxamide?

The InChIKey is HUKPZXOWZDDQHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19F3N8O2/c28-27(29,30)13-38-14-35-20-17(3-1-5-19(20)38)12-34-25(39)23-24(31)37-22(26-33-9-10-40-26)21(36-23)16-6-7-18-15(11-16)4-2-8-32-18/h1-11,14H,12-13H2,(H2,31,37)(H,34,39).

What are the key properties of 3-amino-5-(1,3-oxazol-2-yl)-6-quinolin-6-yl-N-[[1-(2,2,2-trifluoroethyl)benzimidazol-4-yl]methyl]pyrazine-2-carboxamide?

3-amino-5-(1,3-oxazol-2-yl)-6-quinolin-6-yl-N-[[1-(2,2,2-trifluoroethyl)benzimidazol-4-yl]methyl]pyrazine-2-carboxamide has a molecular weight of 544.50 g/mol, XLogP of 4.77, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-5-(1,3-oxazol-2-yl)-6-quinolin-6-yl-N-[[1-(2,2,2-trifluoroethyl)benzimidazol-4-yl]methyl]pyrazine-2-carboxamide is sourced from PubChem (CID 154658249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).