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]-2-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

C28H26F3N7O2 — CID 77105832

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]-2-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESCc1cc(-c2nc([C@@H]3CC[C@H]4CCC(=O)N4C3)n3ccnc(N)c23)ccc1C(=O)Nc1cc(C(F)(F)F)ccn1
InChIInChI=1S/C28H26F3N7O2/c1-15-12-16(3-6-20(15)27(40)35-21-13-18(8-9-33-21)28(29,30)31)23-24-25(32)34-10-11-37(24)26(36-23)17-2-4-19-5-7-22(39)38(19)14-17/h3,6,8-13,17,19H,2,4-5,7,14H2,1H3,(H2,32,34)(H,33,35,40)/t17-,19+/m1/s1
InChIKeyZDSNPAJJEZTXOK-MJGOQNOKSA-N
MW549.56 g/mol
LogP4.82
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]-2-methyl-N-[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]-2-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (PubChem CID 77105832) has the molecular formula C28H26F3N7O2 and a molecular weight of 549.56 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]-2-methyl-N-[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]-2-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
PubChem CID77105832
Molecular FormulaC28H26F3N7O2
Molecular Weight549.56 g/mol
Exact Mass549.21
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]-2-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESCc1cc(-c2nc([C@@H]3CC[C@H]4CCC(=O)N4C3)n3ccnc(N)c23)ccc1C(=O)Nc1cc(C(F)(F)F)ccn1
InChIInChI=1S/C28H26F3N7O2/c1-15-12-16(3-6-20(15)27(40)35-21-13-18(8-9-33-21)28(29,30)31)23-24-25(32)34-10-11-37(24)26(36-23)17-2-4-19-5-7-22(39)38(19)14-17/h3,6,8-13,17,19H,2,4-5,7,14H2,1H3,(H2,32,34)(H,33,35,40)/t17-,19+/m1/s1
InChIKeyZDSNPAJJEZTXOK-MJGOQNOKSA-N
XLogP4.82
TPSA118.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.56
LogP ≤ 54.82
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]-2-methyl-N-[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]-2-methyl-N-[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]-2-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (CID 77105832) 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]-2-methyl-N-[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]-2-methyl-N-[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]-2-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is Cc1cc(-c2nc([C@@H]3CC[C@H]4CCC(=O)N4C3)n3ccnc(N)c23)ccc1C(=O)Nc1cc(C(F)(F)F)ccn1.
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]-2-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The InChIKey is ZDSNPAJJEZTXOK-MJGOQNOKSA-N. The full InChI is InChI=1S/C28H26F3N7O2/c1-15-12-16(3-6-20(15)27(40)35-21-13-18(8-9-33-21)28(29,30)31)23-24-25(32)34-10-11-37(24)26(36-23)17-2-4-19-5-7-22(39)38(19)14-17/h3,6,8-13,17,19H,2,4-5,7,14H2,1H3,(H2,32,34)(H,33,35,40)/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]-2-methyl-N-[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]-2-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide has a molecular weight of 549.56 g/mol, XLogP of 4.82, 4 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]-2-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is sourced from PubChem (CID 77105832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).