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]-5-chloro-2-fluoro-N-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzamide

C26H22Cl2F4N8O2 — CID 90283726

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]-5-chloro-2-fluoro-N-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzamide
SMILESCn1nc(NC(=O)c2cc(Cl)c(-c3nc([C@@H]4CC[C@H]5CCC(=O)N5C4)n4c(Cl)cnc(N)c34)cc2F)cc1C(F)(F)F
InChIInChI=1S/C26H22Cl2F4N8O2/c1-38-17(26(30,31)32)8-19(37-38)35-25(42)14-6-15(27)13(7-16(14)29)21-22-23(33)34-9-18(28)40(22)24(36-21)11-2-3-12-4-5-20(41)39(12)10-11/h6-9,11-12H,2-5,10H2,1H3,(H2,33,34)(H,35,37,42)/t11-,12+/m1/s1
InChIKeyUZUSVHIYEZATFQ-NEPJUHHUSA-N
MW625.41 g/mol
LogP5.30
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]-5-chloro-2-fluoro-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]-5-chloro-2-fluoro-N-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzamide (PubChem CID 90283726) has the molecular formula C26H22Cl2F4N8O2 and a molecular weight of 625.41 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]-5-chloro-2-fluoro-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]-5-chloro-2-fluoro-N-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzamide
PubChem CID90283726
Molecular FormulaC26H22Cl2F4N8O2
Molecular Weight625.41 g/mol
Exact Mass624.12
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]-5-chloro-2-fluoro-N-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzamide
SMILESCn1nc(NC(=O)c2cc(Cl)c(-c3nc([C@@H]4CC[C@H]5CCC(=O)N5C4)n4c(Cl)cnc(N)c34)cc2F)cc1C(F)(F)F
InChIInChI=1S/C26H22Cl2F4N8O2/c1-38-17(26(30,31)32)8-19(37-38)35-25(42)14-6-15(27)13(7-16(14)29)21-22-23(33)34-9-18(28)40(22)24(36-21)11-2-3-12-4-5-20(41)39(12)10-11/h6-9,11-12H,2-5,10H2,1H3,(H2,33,34)(H,35,37,42)/t11-,12+/m1/s1
InChIKeyUZUSVHIYEZATFQ-NEPJUHHUSA-N
XLogP5.30
TPSA123.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.41
LogP ≤ 55.30
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]-5-chloro-2-fluoro-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]-5-chloro-2-fluoro-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]-5-chloro-2-fluoro-N-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzamide (CID 90283726) 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]-5-chloro-2-fluoro-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]-5-chloro-2-fluoro-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]-5-chloro-2-fluoro-N-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzamide is Cn1nc(NC(=O)c2cc(Cl)c(-c3nc([C@@H]4CC[C@H]5CCC(=O)N5C4)n4c(Cl)cnc(N)c34)cc2F)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]-5-chloro-2-fluoro-N-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzamide?
The InChIKey is UZUSVHIYEZATFQ-NEPJUHHUSA-N. The full InChI is InChI=1S/C26H22Cl2F4N8O2/c1-38-17(26(30,31)32)8-19(37-38)35-25(42)14-6-15(27)13(7-16(14)29)21-22-23(33)34-9-18(28)40(22)24(36-21)11-2-3-12-4-5-20(41)39(12)10-11/h6-9,11-12H,2-5,10H2,1H3,(H2,33,34)(H,35,37,42)/t11-,12+/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]-5-chloro-2-fluoro-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]-5-chloro-2-fluoro-N-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzamide has a molecular weight of 625.41 g/mol, XLogP of 5.30, 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]-5-chloro-2-fluoro-N-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzamide is sourced from PubChem (CID 90283726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).