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

C33H33ClF3N7O3 — CID 121456360

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

4-[3-[(2R,6R,8aS)-2-(cyclopropylmethyl)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]-8-amino-5-chloroimidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (PubChem CID 121456360) has the molecular formula C33H33ClF3N7O3 and a molecular weight of 668.12 g/mol. Its IUPAC name is 4-[3-[(2R,6R,8aS)-2-(cyclopropylmethyl)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]-8-amino-5-chloroimidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.

Molecular Properties

• Compound Name: 4-[3-[(2R,6R,8aS)-2-(cyclopropylmethyl)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]-8-amino-5-chloroimidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
• PubChem CID: 121456360
• Molecular Formula: C33H33ClF3N7O3
• Molecular Weight: 668.12 g/mol
• Exact Mass: 667.23
• IUPAC Name: 4-[3-[(2R,6R,8aS)-2-(cyclopropylmethyl)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]-8-amino-5-chloroimidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
• SMILES: CCOc1cc(C(=O)Nc2cc(C(F)(F)F)ccn2)ccc1-c1nc([C@@H]2CC[C@H]3C[C@@H](CC4CC4)C(=O)N3C2)n2c(Cl)cnc(N)c12
• InChI: InChI=1S/C33H33ClF3N7O3/c1-2-47-24-13-18(31(45)41-26-14-21(9-10-39-26)33(35,36)37)6-8-23(24)27-28-29(38)40-15-25(34)44(28)30(42-27)19-5-7-22-12-20(11-17-3-4-17)32(46)43(22)16-19/h6,8-10,13-15,17,19-20,22H,2-5,7,11-12,16H2,1H3,(H2,38,40)(H,39,41,45)/t19-,20-,22+/m1/s1
• InChIKey: LQXBPRNZBZJUOD-SJBKTWHCSA-N
• XLogP: 6.59
• TPSA: 127.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.12
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 4-[3-[(2R,6R,8aS)-2-(cyclopropylmethyl)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]-8-amino-5-chloroimidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (CID 121456360) is 4-[3-[(2R,6R,8aS)-2-(cyclopropylmethyl)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]-8-amino-5-chloroimidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.

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

The canonical SMILES for 4-[3-[(2R,6R,8aS)-2-(cyclopropylmethyl)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]-8-amino-5-chloroimidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is CCOc1cc(C(=O)Nc2cc(C(F)(F)F)ccn2)ccc1-c1nc([C@@H]2CC[C@H]3C[C@@H](CC4CC4)C(=O)N3C2)n2c(Cl)cnc(N)c12.

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

The InChIKey is LQXBPRNZBZJUOD-SJBKTWHCSA-N. The full InChI is InChI=1S/C33H33ClF3N7O3/c1-2-47-24-13-18(31(45)41-26-14-21(9-10-39-26)33(35,36)37)6-8-23(24)27-28-29(38)40-15-25(34)44(28)30(42-27)19-5-7-22-12-20(11-17-3-4-17)32(46)43(22)16-19/h6,8-10,13-15,17,19-20,22H,2-5,7,11-12,16H2,1H3,(H2,38,40)(H,39,41,45)/t19-,20-,22+/m1/s1.

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

4-[3-[(2R,6R,8aS)-2-(cyclopropylmethyl)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]-8-amino-5-chloroimidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide has a molecular weight of 668.12 g/mol, XLogP of 6.59, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[(2R,6R,8aS)-2-(cyclopropylmethyl)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]-8-amino-5-chloroimidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is sourced from PubChem (CID 121456360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).