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-chloro-N-(5-methyl-1,3-thiazol-2-yl)benzamide

C25H23Cl2N7O2S — CID 90283708

IUPAC4-[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-chloro-N-(5-methyl-1,3-thiazol-2-yl)benzamide
SMILESCc1cnc(NC(=O)c2ccc(-c3nc([C@@H]4CC[C@H]5CCC(=O)N5C4)n4c(Cl)cnc(N)c34)c(Cl)c2)s1
InChIInChI=1S/C25H23Cl2N7O2S/c1-12-9-30-25(37-12)32-24(36)13-3-6-16(17(26)8-13)20-21-22(28)29-10-18(27)34(21)23(31-20)14-2-4-15-5-7-19(35)33(15)11-14/h3,6,8-10,14-15H,2,4-5,7,11H2,1H3,(H2,28,29)(H,30,32,36)/t14-,15+/m1/s1
InChIKeyCAEKPHPZEPCPFV-CABCVRRESA-N
MW556.48 g/mol
LogP5.17
Rot. Bonds4

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-chloro-N-(5-methyl-1,3-thiazol-2-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-chloro-N-(5-methyl-1,3-thiazol-2-yl)benzamide (PubChem CID 90283708) has the molecular formula C25H23Cl2N7O2S and a molecular weight of 556.48 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-chloro-N-(5-methyl-1,3-thiazol-2-yl)benzamide.

Molecular Properties

Compound Name4-[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-chloro-N-(5-methyl-1,3-thiazol-2-yl)benzamide
PubChem CID90283708
Molecular FormulaC25H23Cl2N7O2S
Molecular Weight556.48 g/mol
Exact Mass555.10
IUPAC Name4-[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-chloro-N-(5-methyl-1,3-thiazol-2-yl)benzamide
SMILESCc1cnc(NC(=O)c2ccc(-c3nc([C@@H]4CC[C@H]5CCC(=O)N5C4)n4c(Cl)cnc(N)c34)c(Cl)c2)s1
InChIInChI=1S/C25H23Cl2N7O2S/c1-12-9-30-25(37-12)32-24(36)13-3-6-16(17(26)8-13)20-21-22(28)29-10-18(27)34(21)23(31-20)14-2-4-15-5-7-19(35)33(15)11-14/h3,6,8-10,14-15H,2,4-5,7,11H2,1H3,(H2,28,29)(H,30,32,36)/t14-,15+/m1/s1
InChIKeyCAEKPHPZEPCPFV-CABCVRRESA-N
XLogP5.17
TPSA118.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.48
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 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-chloro-N-(5-methyl-1,3-thiazol-2-yl)benzamide with MolForge

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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-chloro-N-(5-methyl-1,3-thiazol-2-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-chloro-N-(5-methyl-1,3-thiazol-2-yl)benzamide (CID 90283708) 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-chloro-N-(5-methyl-1,3-thiazol-2-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-chloro-N-(5-methyl-1,3-thiazol-2-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-chloro-N-(5-methyl-1,3-thiazol-2-yl)benzamide is Cc1cnc(NC(=O)c2ccc(-c3nc([C@@H]4CC[C@H]5CCC(=O)N5C4)n4c(Cl)cnc(N)c34)c(Cl)c2)s1.
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-chloro-N-(5-methyl-1,3-thiazol-2-yl)benzamide?
The InChIKey is CAEKPHPZEPCPFV-CABCVRRESA-N. The full InChI is InChI=1S/C25H23Cl2N7O2S/c1-12-9-30-25(37-12)32-24(36)13-3-6-16(17(26)8-13)20-21-22(28)29-10-18(27)34(21)23(31-20)14-2-4-15-5-7-19(35)33(15)11-14/h3,6,8-10,14-15H,2,4-5,7,11H2,1H3,(H2,28,29)(H,30,32,36)/t14-,15+/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-chloro-N-(5-methyl-1,3-thiazol-2-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-chloro-N-(5-methyl-1,3-thiazol-2-yl)benzamide has a molecular weight of 556.48 g/mol, XLogP of 5.17, 4 rotatable bonds, 2 hydrogen bond donors, and 8 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-chloro-N-(5-methyl-1,3-thiazol-2-yl)benzamide is sourced from PubChem (CID 90283708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).