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

C26H24ClF3N8O2 — CID 90283400

IUPAC4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl]-3-chloro-N-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzamide
SMILESCn1nc(NC(=O)c2ccc(-c3nc([C@@H]4CC[C@H]5CCC(=O)N5C4)n4ccnc(N)c34)c(Cl)c2)cc1C(F)(F)F
InChIInChI=1S/C26H24ClF3N8O2/c1-36-18(26(28,29)30)11-19(35-36)33-25(40)13-3-6-16(17(27)10-13)21-22-23(31)32-8-9-37(22)24(34-21)14-2-4-15-5-7-20(39)38(15)12-14/h3,6,8-11,14-15H,2,4-5,7,12H2,1H3,(H2,31,32)(H,33,35,40)/t14-,15+/m1/s1
InChIKeyXGSMXJNCTFSXJK-CABCVRRESA-N
MW572.98 g/mol
LogP4.50
Rot. Bonds4

About 4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl]-3-chloro-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]imidazo[1,5-a]pyrazin-1-yl]-3-chloro-N-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzamide (PubChem CID 90283400) has the molecular formula C26H24ClF3N8O2 and a molecular weight of 572.98 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]imidazo[1,5-a]pyrazin-1-yl]-3-chloro-N-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzamide.

Molecular Properties

Compound Name4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl]-3-chloro-N-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzamide
PubChem CID90283400
Molecular FormulaC26H24ClF3N8O2
Molecular Weight572.98 g/mol
Exact Mass572.17
IUPAC Name4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl]-3-chloro-N-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzamide
SMILESCn1nc(NC(=O)c2ccc(-c3nc([C@@H]4CC[C@H]5CCC(=O)N5C4)n4ccnc(N)c34)c(Cl)c2)cc1C(F)(F)F
InChIInChI=1S/C26H24ClF3N8O2/c1-36-18(26(28,29)30)11-19(35-36)33-25(40)13-3-6-16(17(27)10-13)21-22-23(31)32-8-9-37(22)24(34-21)14-2-4-15-5-7-20(39)38(15)12-14/h3,6,8-11,14-15H,2,4-5,7,12H2,1H3,(H2,31,32)(H,33,35,40)/t14-,15+/m1/s1
InChIKeyXGSMXJNCTFSXJK-CABCVRRESA-N
XLogP4.50
TPSA123.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.98
LogP ≤ 54.50
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]imidazo[1,5-a]pyrazin-1-yl]-3-chloro-N-[1-methyl-5-(trifluoromethyl)pyrazol-3-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]imidazo[1,5-a]pyrazin-1-yl]-3-chloro-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]imidazo[1,5-a]pyrazin-1-yl]-3-chloro-N-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzamide (CID 90283400) is 4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl]-3-chloro-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]imidazo[1,5-a]pyrazin-1-yl]-3-chloro-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]imidazo[1,5-a]pyrazin-1-yl]-3-chloro-N-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzamide is Cn1nc(NC(=O)c2ccc(-c3nc([C@@H]4CC[C@H]5CCC(=O)N5C4)n4ccnc(N)c34)c(Cl)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]imidazo[1,5-a]pyrazin-1-yl]-3-chloro-N-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzamide?
The InChIKey is XGSMXJNCTFSXJK-CABCVRRESA-N. The full InChI is InChI=1S/C26H24ClF3N8O2/c1-36-18(26(28,29)30)11-19(35-36)33-25(40)13-3-6-16(17(27)10-13)21-22-23(31)32-8-9-37(22)24(34-21)14-2-4-15-5-7-20(39)38(15)12-14/h3,6,8-11,14-15H,2,4-5,7,12H2,1H3,(H2,31,32)(H,33,35,40)/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]imidazo[1,5-a]pyrazin-1-yl]-3-chloro-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]imidazo[1,5-a]pyrazin-1-yl]-3-chloro-N-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzamide has a molecular weight of 572.98 g/mol, XLogP of 4.50, 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]imidazo[1,5-a]pyrazin-1-yl]-3-chloro-N-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzamide is sourced from PubChem (CID 90283400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).