4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]-5-chloroimidazo[1,5-a]pyrazin-1-yl]-3-cyclopropyloxy-N-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzamide

C29H28ClF3N8O3 — CID 90283585

About 4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]-5-chloroimidazo[1,5-a]pyrazin-1-yl]-3-cyclopropyloxy-N-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzamide

4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]-5-chloroimidazo[1,5-a]pyrazin-1-yl]-3-cyclopropyloxy-N-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzamide (PubChem CID 90283585) has the molecular formula C29H28ClF3N8O3 and a molecular weight of 629.04 g/mol. Its IUPAC name is 4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]-5-chloroimidazo[1,5-a]pyrazin-1-yl]-3-cyclopropyloxy-N-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzamide.

Molecular Properties

• Compound Name: 4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]-5-chloroimidazo[1,5-a]pyrazin-1-yl]-3-cyclopropyloxy-N-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzamide
• PubChem CID: 90283585
• Molecular Formula: C29H28ClF3N8O3
• Molecular Weight: 629.04 g/mol
• Exact Mass: 628.19
• IUPAC Name: 4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]-5-chloroimidazo[1,5-a]pyrazin-1-yl]-3-cyclopropyloxy-N-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzamide
• SMILES: Cn1nc(NC(=O)c2ccc(-c3nc([C@@H]4CC[C@H]5CCC(=O)N5C4)n4c(Cl)cnc(N)c34)c(OC3CC3)c2)cc1C(F)(F)F
• InChI: InChI=1S/C29H28ClF3N8O3/c1-39-20(29(31,32)33)11-22(38-39)36-28(43)14-3-8-18(19(10-14)44-17-6-7-17)24-25-26(34)35-12-21(30)41(25)27(37-24)15-2-4-16-5-9-23(42)40(16)13-15/h3,8,10-12,15-17H,2,4-7,9,13H2,1H3,(H2,34,35)(H,36,38,43)/t15-,16+/m1/s1
• InChIKey: KXCAPIFJVNJSOT-CVEARBPZSA-N
• XLogP: 5.05
• TPSA: 132.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.04
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]-5-chloroimidazo[1,5-a]pyrazin-1-yl]-3-cyclopropyloxy-N-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzamide?

The IUPAC name of 4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]-5-chloroimidazo[1,5-a]pyrazin-1-yl]-3-cyclopropyloxy-N-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzamide (CID 90283585) is 4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]-5-chloroimidazo[1,5-a]pyrazin-1-yl]-3-cyclopropyloxy-N-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzamide.

What is the SMILES notation for 4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]-5-chloroimidazo[1,5-a]pyrazin-1-yl]-3-cyclopropyloxy-N-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzamide?

The canonical SMILES for 4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]-5-chloroimidazo[1,5-a]pyrazin-1-yl]-3-cyclopropyloxy-N-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzamide is Cn1nc(NC(=O)c2ccc(-c3nc([C@@H]4CC[C@H]5CCC(=O)N5C4)n4c(Cl)cnc(N)c34)c(OC3CC3)c2)cc1C(F)(F)F.

What is the InChIKey of 4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]-5-chloroimidazo[1,5-a]pyrazin-1-yl]-3-cyclopropyloxy-N-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzamide?

The InChIKey is KXCAPIFJVNJSOT-CVEARBPZSA-N. The full InChI is InChI=1S/C29H28ClF3N8O3/c1-39-20(29(31,32)33)11-22(38-39)36-28(43)14-3-8-18(19(10-14)44-17-6-7-17)24-25-26(34)35-12-21(30)41(25)27(37-24)15-2-4-16-5-9-23(42)40(16)13-15/h3,8,10-12,15-17H,2,4-7,9,13H2,1H3,(H2,34,35)(H,36,38,43)/t15-,16+/m1/s1.

What are the key properties of 4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]-5-chloroimidazo[1,5-a]pyrazin-1-yl]-3-cyclopropyloxy-N-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzamide?

4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]-5-chloroimidazo[1,5-a]pyrazin-1-yl]-3-cyclopropyloxy-N-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzamide has a molecular weight of 629.04 g/mol, XLogP of 5.05, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]-5-chloroimidazo[1,5-a]pyrazin-1-yl]-3-cyclopropyloxy-N-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzamide is sourced from PubChem (CID 90283585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).