methyl N-[3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-8-yl]carbamate

C29H26F3N7O4 — CID 77107055

IUPACmethyl N-[3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-8-yl]carbamate
SMILESCOC(=O)Nc1nccn2c([C@@H]3CC[C@H]4CCC(=O)N4C3)nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c12
InChIInChI=1S/C29H26F3N7O4/c1-43-28(42)37-25-24-23(36-26(38(24)13-12-34-25)18-6-7-20-8-9-22(40)39(20)15-18)16-2-4-17(5-3-16)27(41)35-21-14-19(10-11-33-21)29(30,31)32/h2-5,10-14,18,20H,6-9,15H2,1H3,(H,33,35,41)(H,34,37,42)/t18-,20+/m1/s1
InChIKeyKUHHDQWMTKWYMH-QUCCMNQESA-N
MW593.57 g/mol
LogP5.11
Rot. Bonds5

About methyl N-[3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-8-yl]carbamate

methyl N-[3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-8-yl]carbamate (PubChem CID 77107055) has the molecular formula C29H26F3N7O4 and a molecular weight of 593.57 g/mol. Its IUPAC name is methyl N-[3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-8-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-8-yl]carbamate
PubChem CID77107055
Molecular FormulaC29H26F3N7O4
Molecular Weight593.57 g/mol
Exact Mass593.20
IUPAC Namemethyl N-[3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-8-yl]carbamate
SMILESCOC(=O)Nc1nccn2c([C@@H]3CC[C@H]4CCC(=O)N4C3)nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c12
InChIInChI=1S/C29H26F3N7O4/c1-43-28(42)37-25-24-23(36-26(38(24)13-12-34-25)18-6-7-20-8-9-22(40)39(20)15-18)16-2-4-17(5-3-16)27(41)35-21-14-19(10-11-33-21)29(30,31)32/h2-5,10-14,18,20H,6-9,15H2,1H3,(H,33,35,41)(H,34,37,42)/t18-,20+/m1/s1
InChIKeyKUHHDQWMTKWYMH-QUCCMNQESA-N
XLogP5.11
TPSA130.82 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.57
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl N-[3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-8-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-8-yl]carbamate?
The IUPAC name of methyl N-[3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-8-yl]carbamate (CID 77107055) is methyl N-[3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-8-yl]carbamate.
What is the SMILES notation for methyl N-[3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-8-yl]carbamate?
The canonical SMILES for methyl N-[3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-8-yl]carbamate is COC(=O)Nc1nccn2c([C@@H]3CC[C@H]4CCC(=O)N4C3)nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c12.
What is the InChIKey of methyl N-[3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-8-yl]carbamate?
The InChIKey is KUHHDQWMTKWYMH-QUCCMNQESA-N. The full InChI is InChI=1S/C29H26F3N7O4/c1-43-28(42)37-25-24-23(36-26(38(24)13-12-34-25)18-6-7-20-8-9-22(40)39(20)15-18)16-2-4-17(5-3-16)27(41)35-21-14-19(10-11-33-21)29(30,31)32/h2-5,10-14,18,20H,6-9,15H2,1H3,(H,33,35,41)(H,34,37,42)/t18-,20+/m1/s1.
What are the key properties of methyl N-[3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-8-yl]carbamate?
methyl N-[3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-8-yl]carbamate has a molecular weight of 593.57 g/mol, XLogP of 5.11, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-8-yl]carbamate is sourced from PubChem (CID 77107055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).