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-(difluoromethyl)-2-pyridinyl]benzamide

C27H25F2N7O2 — CID 77105635

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-(difluoromethyl)-2-pyridinyl]benzamide
SMILESNc1nccn2c([C@@H]3CC[C@H]4CCC(=O)N4C3)nc(-c3ccc(C(=O)Nc4cc(C(F)F)ccn4)cc3)c12
InChIInChI=1S/C27H25F2N7O2/c28-24(29)17-9-10-31-20(13-17)33-27(38)16-3-1-15(2-4-16)22-23-25(30)32-11-12-35(23)26(34-22)18-5-6-19-7-8-21(37)36(19)14-18/h1-4,9-13,18-19,24H,5-8,14H2,(H2,30,32)(H,31,33,38)/t18-,19+/m1/s1
InChIKeyXRUPOBKANAPJIY-MOPGFXCFSA-N
MW517.54 g/mol
LogP4.43
Rot. Bonds5

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-(difluoromethyl)-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-[4-(difluoromethyl)-2-pyridinyl]benzamide (PubChem CID 77105635) has the molecular formula C27H25F2N7O2 and a molecular weight of 517.54 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-[4-(difluoromethyl)-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-[4-(difluoromethyl)-2-pyridinyl]benzamide
PubChem CID77105635
Molecular FormulaC27H25F2N7O2
Molecular Weight517.54 g/mol
Exact Mass517.20
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-(difluoromethyl)-2-pyridinyl]benzamide
SMILESNc1nccn2c([C@@H]3CC[C@H]4CCC(=O)N4C3)nc(-c3ccc(C(=O)Nc4cc(C(F)F)ccn4)cc3)c12
InChIInChI=1S/C27H25F2N7O2/c28-24(29)17-9-10-31-20(13-17)33-27(38)16-3-1-15(2-4-16)22-23-25(30)32-11-12-35(23)26(34-22)18-5-6-19-7-8-21(37)36(19)14-18/h1-4,9-13,18-19,24H,5-8,14H2,(H2,30,32)(H,31,33,38)/t18-,19+/m1/s1
InChIKeyXRUPOBKANAPJIY-MOPGFXCFSA-N
XLogP4.43
TPSA118.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.54
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-(difluoromethyl)-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-[4-(difluoromethyl)-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-[4-(difluoromethyl)-2-pyridinyl]benzamide (CID 77105635) 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-(difluoromethyl)-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-[4-(difluoromethyl)-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-[4-(difluoromethyl)-2-pyridinyl]benzamide is Nc1nccn2c([C@@H]3CC[C@H]4CCC(=O)N4C3)nc(-c3ccc(C(=O)Nc4cc(C(F)F)ccn4)cc3)c12.
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-(difluoromethyl)-2-pyridinyl]benzamide?
The InChIKey is XRUPOBKANAPJIY-MOPGFXCFSA-N. The full InChI is InChI=1S/C27H25F2N7O2/c28-24(29)17-9-10-31-20(13-17)33-27(38)16-3-1-15(2-4-16)22-23-25(30)32-11-12-35(23)26(34-22)18-5-6-19-7-8-21(37)36(19)14-18/h1-4,9-13,18-19,24H,5-8,14H2,(H2,30,32)(H,31,33,38)/t18-,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-[4-(difluoromethyl)-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-[4-(difluoromethyl)-2-pyridinyl]benzamide has a molecular weight of 517.54 g/mol, XLogP of 4.43, 5 rotatable bonds, 2 hydrogen bond donors, and 7 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-(difluoromethyl)-2-pyridinyl]benzamide is sourced from PubChem (CID 77105635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).