4-[3-[(6R,8aS)-6-methyl-3-oxo-1,2,5,7,8,8a-hexahydroindolizin-6-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-3-methoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

C29H28F3N7O3 — CID 121455009

IUPAC4-[3-[(6R,8aS)-6-methyl-3-oxo-1,2,5,7,8,8a-hexahydroindolizin-6-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-3-methoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESCOc1cc(C(=O)Nc2cc(C(F)(F)F)ccn2)ccc1-c1nc([C@]2(C)CC[C@H]3CCC(=O)N3C2)n2ccnc(N)c12
InChIInChI=1S/C29H28F3N7O3/c1-28(9-7-18-4-6-22(40)39(18)15-28)27-37-23(24-25(33)35-11-12-38(24)27)19-5-3-16(13-20(19)42-2)26(41)36-21-14-17(8-10-34-21)29(30,31)32/h3,5,8,10-14,18H,4,6-7,9,15H2,1-2H3,(H2,33,35)(H,34,36,41)/t18-,28-/m1/s1
InChIKeyLCBSPUQVDLJFMW-KWMCUTETSA-N
MW579.58 g/mol
LogP4.70
Rot. Bonds5

About 4-[3-[(6R,8aS)-6-methyl-3-oxo-1,2,5,7,8,8a-hexahydroindolizin-6-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-3-methoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

4-[3-[(6R,8aS)-6-methyl-3-oxo-1,2,5,7,8,8a-hexahydroindolizin-6-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-3-methoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (PubChem CID 121455009) has the molecular formula C29H28F3N7O3 and a molecular weight of 579.58 g/mol. Its IUPAC name is 4-[3-[(6R,8aS)-6-methyl-3-oxo-1,2,5,7,8,8a-hexahydroindolizin-6-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-3-methoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.

Molecular Properties

Compound Name4-[3-[(6R,8aS)-6-methyl-3-oxo-1,2,5,7,8,8a-hexahydroindolizin-6-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-3-methoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
PubChem CID121455009
Molecular FormulaC29H28F3N7O3
Molecular Weight579.58 g/mol
Exact Mass579.22
IUPAC Name4-[3-[(6R,8aS)-6-methyl-3-oxo-1,2,5,7,8,8a-hexahydroindolizin-6-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-3-methoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESCOc1cc(C(=O)Nc2cc(C(F)(F)F)ccn2)ccc1-c1nc([C@]2(C)CC[C@H]3CCC(=O)N3C2)n2ccnc(N)c12
InChIInChI=1S/C29H28F3N7O3/c1-28(9-7-18-4-6-22(40)39(18)15-28)27-37-23(24-25(33)35-11-12-38(24)27)19-5-3-16(13-20(19)42-2)26(41)36-21-14-17(8-10-34-21)29(30,31)32/h3,5,8,10-14,18H,4,6-7,9,15H2,1-2H3,(H2,33,35)(H,34,36,41)/t18-,28-/m1/s1
InChIKeyLCBSPUQVDLJFMW-KWMCUTETSA-N
XLogP4.70
TPSA127.74 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.58
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-[3-[(6R,8aS)-6-methyl-3-oxo-1,2,5,7,8,8a-hexahydroindolizin-6-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-3-methoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[(6R,8aS)-6-methyl-3-oxo-1,2,5,7,8,8a-hexahydroindolizin-6-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-3-methoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The IUPAC name of 4-[3-[(6R,8aS)-6-methyl-3-oxo-1,2,5,7,8,8a-hexahydroindolizin-6-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-3-methoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (CID 121455009) is 4-[3-[(6R,8aS)-6-methyl-3-oxo-1,2,5,7,8,8a-hexahydroindolizin-6-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-3-methoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.
What is the SMILES notation for 4-[3-[(6R,8aS)-6-methyl-3-oxo-1,2,5,7,8,8a-hexahydroindolizin-6-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-3-methoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The canonical SMILES for 4-[3-[(6R,8aS)-6-methyl-3-oxo-1,2,5,7,8,8a-hexahydroindolizin-6-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-3-methoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is COc1cc(C(=O)Nc2cc(C(F)(F)F)ccn2)ccc1-c1nc([C@]2(C)CC[C@H]3CCC(=O)N3C2)n2ccnc(N)c12.
What is the InChIKey of 4-[3-[(6R,8aS)-6-methyl-3-oxo-1,2,5,7,8,8a-hexahydroindolizin-6-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-3-methoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The InChIKey is LCBSPUQVDLJFMW-KWMCUTETSA-N. The full InChI is InChI=1S/C29H28F3N7O3/c1-28(9-7-18-4-6-22(40)39(18)15-28)27-37-23(24-25(33)35-11-12-38(24)27)19-5-3-16(13-20(19)42-2)26(41)36-21-14-17(8-10-34-21)29(30,31)32/h3,5,8,10-14,18H,4,6-7,9,15H2,1-2H3,(H2,33,35)(H,34,36,41)/t18-,28-/m1/s1.
What are the key properties of 4-[3-[(6R,8aS)-6-methyl-3-oxo-1,2,5,7,8,8a-hexahydroindolizin-6-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-3-methoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
4-[3-[(6R,8aS)-6-methyl-3-oxo-1,2,5,7,8,8a-hexahydroindolizin-6-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-3-methoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide has a molecular weight of 579.58 g/mol, XLogP of 4.70, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(6R,8aS)-6-methyl-3-oxo-1,2,5,7,8,8a-hexahydroindolizin-6-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-3-methoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is sourced from PubChem (CID 121455009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).