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-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzamide

C26H23Cl2F3N8O2 — CID 90283183

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-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzamide
SMILESCn1nc(NC(=O)c2ccc(-c3nc([C@@H]4CC[C@H]5CCC(=O)N5C4)n4c(Cl)cnc(N)c34)c(Cl)c2)cc1C(F)(F)F
InChIInChI=1S/C26H23Cl2F3N8O2/c1-37-17(26(29,30)31)9-19(36-37)34-25(41)12-3-6-15(16(27)8-12)21-22-23(32)33-10-18(28)39(22)24(35-21)13-2-4-14-5-7-20(40)38(14)11-13/h3,6,8-10,13-14H,2,4-5,7,11H2,1H3,(H2,32,33)(H,34,36,41)/t13-,14+/m1/s1
InChIKeyOJHRKFPDMOBIOU-KGLIPLIRSA-N
MW607.42 g/mol
LogP5.16
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-[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-chloro-N-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzamide (PubChem CID 90283183) has the molecular formula C26H23Cl2F3N8O2 and a molecular weight of 607.42 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-[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]-5-chloroimidazo[1,5-a]pyrazin-1-yl]-3-chloro-N-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzamide
PubChem CID90283183
Molecular FormulaC26H23Cl2F3N8O2
Molecular Weight607.42 g/mol
Exact Mass606.13
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-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzamide
SMILESCn1nc(NC(=O)c2ccc(-c3nc([C@@H]4CC[C@H]5CCC(=O)N5C4)n4c(Cl)cnc(N)c34)c(Cl)c2)cc1C(F)(F)F
InChIInChI=1S/C26H23Cl2F3N8O2/c1-37-17(26(29,30)31)9-19(36-37)34-25(41)12-3-6-15(16(27)8-12)21-22-23(32)33-10-18(28)39(22)24(35-21)13-2-4-14-5-7-20(40)38(14)11-13/h3,6,8-10,13-14H,2,4-5,7,11H2,1H3,(H2,32,33)(H,34,36,41)/t13-,14+/m1/s1
InChIKeyOJHRKFPDMOBIOU-KGLIPLIRSA-N
XLogP5.16
TPSA123.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.42
LogP ≤ 55.16
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-[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]-5-chloroimidazo[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]-5-chloroimidazo[1,5-a]pyrazin-1-yl]-3-chloro-N-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzamide (CID 90283183) 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-[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-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]-5-chloroimidazo[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)n4c(Cl)cnc(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]-5-chloroimidazo[1,5-a]pyrazin-1-yl]-3-chloro-N-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzamide?
The InChIKey is OJHRKFPDMOBIOU-KGLIPLIRSA-N. The full InChI is InChI=1S/C26H23Cl2F3N8O2/c1-37-17(26(29,30)31)9-19(36-37)34-25(41)12-3-6-15(16(27)8-12)21-22-23(32)33-10-18(28)39(22)24(35-21)13-2-4-14-5-7-20(40)38(14)11-13/h3,6,8-10,13-14H,2,4-5,7,11H2,1H3,(H2,32,33)(H,34,36,41)/t13-,14+/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-[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-chloro-N-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzamide has a molecular weight of 607.42 g/mol, XLogP of 5.16, 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-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzamide is sourced from PubChem (CID 90283183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).