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-(4-cyano-2-pyridinyl)-2-fluorobenzamide

C27H23FN8O2 — CID 76902566

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-(4-cyano-2-pyridinyl)-2-fluorobenzamide
SMILESN#Cc1ccnc(NC(=O)c2ccc(-c3nc([C@@H]4CC[C@H]5CCC(=O)N5C4)n4ccnc(N)c34)cc2F)c1
InChIInChI=1S/C27H23FN8O2/c28-20-12-16(2-5-19(20)27(38)33-21-11-15(13-29)7-8-31-21)23-24-25(30)32-9-10-35(24)26(34-23)17-1-3-18-4-6-22(37)36(18)14-17/h2,5,7-12,17-18H,1,3-4,6,14H2,(H2,30,32)(H,31,33,38)/t17-,18+/m1/s1
InChIKeyQCHODBCNPVQKEA-MSOLQXFVSA-N
MW510.53 g/mol
LogP3.50
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]-N-(4-cyano-2-pyridinyl)-2-fluorobenzamide

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-(4-cyano-2-pyridinyl)-2-fluorobenzamide (PubChem CID 76902566) has the molecular formula C27H23FN8O2 and a molecular weight of 510.53 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-(4-cyano-2-pyridinyl)-2-fluorobenzamide.

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-(4-cyano-2-pyridinyl)-2-fluorobenzamide
PubChem CID76902566
Molecular FormulaC27H23FN8O2
Molecular Weight510.53 g/mol
Exact Mass510.19
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-(4-cyano-2-pyridinyl)-2-fluorobenzamide
SMILESN#Cc1ccnc(NC(=O)c2ccc(-c3nc([C@@H]4CC[C@H]5CCC(=O)N5C4)n4ccnc(N)c34)cc2F)c1
InChIInChI=1S/C27H23FN8O2/c28-20-12-16(2-5-19(20)27(38)33-21-11-15(13-29)7-8-31-21)23-24-25(30)32-9-10-35(24)26(34-23)17-1-3-18-4-6-22(37)36(18)14-17/h2,5,7-12,17-18H,1,3-4,6,14H2,(H2,30,32)(H,31,33,38)/t17-,18+/m1/s1
InChIKeyQCHODBCNPVQKEA-MSOLQXFVSA-N
XLogP3.50
TPSA142.30 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.53
LogP ≤ 53.50
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]-N-(4-cyano-2-pyridinyl)-2-fluorobenzamide 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-(4-cyano-2-pyridinyl)-2-fluorobenzamide?
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-(4-cyano-2-pyridinyl)-2-fluorobenzamide (CID 76902566) 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-(4-cyano-2-pyridinyl)-2-fluorobenzamide.
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-(4-cyano-2-pyridinyl)-2-fluorobenzamide?
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-(4-cyano-2-pyridinyl)-2-fluorobenzamide is N#Cc1ccnc(NC(=O)c2ccc(-c3nc([C@@H]4CC[C@H]5CCC(=O)N5C4)n4ccnc(N)c34)cc2F)c1.
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-(4-cyano-2-pyridinyl)-2-fluorobenzamide?
The InChIKey is QCHODBCNPVQKEA-MSOLQXFVSA-N. The full InChI is InChI=1S/C27H23FN8O2/c28-20-12-16(2-5-19(20)27(38)33-21-11-15(13-29)7-8-31-21)23-24-25(30)32-9-10-35(24)26(34-23)17-1-3-18-4-6-22(37)36(18)14-17/h2,5,7-12,17-18H,1,3-4,6,14H2,(H2,30,32)(H,31,33,38)/t17-,18+/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-(4-cyano-2-pyridinyl)-2-fluorobenzamide?
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-(4-cyano-2-pyridinyl)-2-fluorobenzamide has a molecular weight of 510.53 g/mol, XLogP of 3.50, 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]-N-(4-cyano-2-pyridinyl)-2-fluorobenzamide is sourced from PubChem (CID 76902566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).