4-[8-amino-5-chloro-3-(3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl)imidazo[1,5-a]pyrazin-1-yl]-3-chloro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

C27H22Cl2F3N7O2 — CID 123347763

About 4-[8-amino-5-chloro-3-(3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl)imidazo[1,5-a]pyrazin-1-yl]-3-chloro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

4-[8-amino-5-chloro-3-(3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl)imidazo[1,5-a]pyrazin-1-yl]-3-chloro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (PubChem CID 123347763) has the molecular formula C27H22Cl2F3N7O2 and a molecular weight of 604.42 g/mol. Its IUPAC name is 4-[8-amino-5-chloro-3-(3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl)imidazo[1,5-a]pyrazin-1-yl]-3-chloro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.

Molecular Properties

• Compound Name: 4-[8-amino-5-chloro-3-(3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl)imidazo[1,5-a]pyrazin-1-yl]-3-chloro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
• PubChem CID: 123347763
• Molecular Formula: C27H22Cl2F3N7O2
• Molecular Weight: 604.42 g/mol
• Exact Mass: 603.12
• IUPAC Name: 4-[8-amino-5-chloro-3-(3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl)imidazo[1,5-a]pyrazin-1-yl]-3-chloro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
• SMILES: Nc1ncc(Cl)n2c(C3CCC4CCC(=O)N4C3)nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3Cl)c12
• InChI: InChI=1S/C27H22Cl2F3N7O2/c28-18-9-13(26(41)36-20-10-15(7-8-34-20)27(30,31)32)2-5-17(18)22-23-24(33)35-11-19(29)39(23)25(37-22)14-1-3-16-4-6-21(40)38(16)12-14/h2,5,7-11,14,16H,1,3-4,6,12H2,(H2,33,35)(H,34,36,41)
• InChIKey: MGYQWRANPRTDDF-UHFFFAOYSA-N
• XLogP: 5.82
• TPSA: 118.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.42
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 4-[8-amino-5-chloro-3-(3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl)imidazo[1,5-a]pyrazin-1-yl]-3-chloro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (CID 123347763) is 4-[8-amino-5-chloro-3-(3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl)imidazo[1,5-a]pyrazin-1-yl]-3-chloro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.

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

The canonical SMILES for 4-[8-amino-5-chloro-3-(3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl)imidazo[1,5-a]pyrazin-1-yl]-3-chloro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is Nc1ncc(Cl)n2c(C3CCC4CCC(=O)N4C3)nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3Cl)c12.

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

The InChIKey is MGYQWRANPRTDDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22Cl2F3N7O2/c28-18-9-13(26(41)36-20-10-15(7-8-34-20)27(30,31)32)2-5-17(18)22-23-24(33)35-11-19(29)39(23)25(37-22)14-1-3-16-4-6-21(40)38(16)12-14/h2,5,7-11,14,16H,1,3-4,6,12H2,(H2,33,35)(H,34,36,41).

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

4-[8-amino-5-chloro-3-(3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl)imidazo[1,5-a]pyrazin-1-yl]-3-chloro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide has a molecular weight of 604.42 g/mol, XLogP of 5.82, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[8-amino-5-chloro-3-(3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl)imidazo[1,5-a]pyrazin-1-yl]-3-chloro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is sourced from PubChem (CID 123347763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).