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]-N-[5-cyano-4-(trifluoromethyl)-2-pyridinyl]benzamide

C28H23F3N8O2 — CID 76901790

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]-N-[5-cyano-4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESN#Cc1cnc(NC(=O)c2ccc(-c3nc([C@@H]4CC[C@H]5CCC(=O)N5C4)n4ccnc(N)c34)cc2)cc1C(F)(F)F
InChIInChI=1S/C28H23F3N8O2/c29-28(30,31)20-11-21(35-13-18(20)12-32)36-27(41)16-3-1-15(2-4-16)23-24-25(33)34-9-10-38(24)26(37-23)17-5-6-19-7-8-22(40)39(19)14-17/h1-4,9-11,13,17,19H,5-8,14H2,(H2,33,34)(H,35,36,41)/t17-,19+/m1/s1
InChIKeyJNSFFGWQPFAGNH-MJGOQNOKSA-N
MW560.54 g/mol
LogP4.38
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]-N-[5-cyano-4-(trifluoromethyl)-2-pyridinyl]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]-N-[5-cyano-4-(trifluoromethyl)-2-pyridinyl]benzamide (PubChem CID 76901790) has the molecular formula C28H23F3N8O2 and a molecular weight of 560.54 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]-N-[5-cyano-4-(trifluoromethyl)-2-pyridinyl]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]-N-[5-cyano-4-(trifluoromethyl)-2-pyridinyl]benzamide
PubChem CID76901790
Molecular FormulaC28H23F3N8O2
Molecular Weight560.54 g/mol
Exact Mass560.19
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]-N-[5-cyano-4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESN#Cc1cnc(NC(=O)c2ccc(-c3nc([C@@H]4CC[C@H]5CCC(=O)N5C4)n4ccnc(N)c34)cc2)cc1C(F)(F)F
InChIInChI=1S/C28H23F3N8O2/c29-28(30,31)20-11-21(35-13-18(20)12-32)36-27(41)16-3-1-15(2-4-16)23-24-25(33)34-9-10-38(24)26(37-23)17-5-6-19-7-8-22(40)39(19)14-17/h1-4,9-11,13,17,19H,5-8,14H2,(H2,33,34)(H,35,36,41)/t17-,19+/m1/s1
InChIKeyJNSFFGWQPFAGNH-MJGOQNOKSA-N
XLogP4.38
TPSA142.30 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.54
LogP ≤ 54.38
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]-N-[5-cyano-4-(trifluoromethyl)-2-pyridinyl]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]-N-[5-cyano-4-(trifluoromethyl)-2-pyridinyl]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]-N-[5-cyano-4-(trifluoromethyl)-2-pyridinyl]benzamide (CID 76901790) 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]-N-[5-cyano-4-(trifluoromethyl)-2-pyridinyl]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]-N-[5-cyano-4-(trifluoromethyl)-2-pyridinyl]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]-N-[5-cyano-4-(trifluoromethyl)-2-pyridinyl]benzamide is N#Cc1cnc(NC(=O)c2ccc(-c3nc([C@@H]4CC[C@H]5CCC(=O)N5C4)n4ccnc(N)c34)cc2)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]-N-[5-cyano-4-(trifluoromethyl)-2-pyridinyl]benzamide?
The InChIKey is JNSFFGWQPFAGNH-MJGOQNOKSA-N. The full InChI is InChI=1S/C28H23F3N8O2/c29-28(30,31)20-11-21(35-13-18(20)12-32)36-27(41)16-3-1-15(2-4-16)23-24-25(33)34-9-10-38(24)26(37-23)17-5-6-19-7-8-22(40)39(19)14-17/h1-4,9-11,13,17,19H,5-8,14H2,(H2,33,34)(H,35,36,41)/t17-,19+/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]-N-[5-cyano-4-(trifluoromethyl)-2-pyridinyl]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]-N-[5-cyano-4-(trifluoromethyl)-2-pyridinyl]benzamide has a molecular weight of 560.54 g/mol, XLogP of 4.38, 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]-N-[5-cyano-4-(trifluoromethyl)-2-pyridinyl]benzamide is sourced from PubChem (CID 76901790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).