methyl 2-[(7R,9aS)-7-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-4-oxo-3,6,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-2-yl]-2-methylpropanoate

C32H33F3N8O4 — CID 86727889

IUPACmethyl 2-[(7R,9aS)-7-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-4-oxo-3,6,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-2-yl]-2-methylpropanoate
SMILESCOC(=O)C(C)(C)N1CC(=O)N2C[C@H](c3nc(-c4ccc(C(=O)Nc5cc(C(F)(F)F)ccn5)cc4)c4c(N)nccn34)CC[C@H]2C1
InChIInChI=1S/C32H33F3N8O4/c1-31(2,30(46)47-3)41-16-22-9-8-20(15-43(22)24(44)17-41)28-40-25(26-27(36)38-12-13-42(26)28)18-4-6-19(7-5-18)29(45)39-23-14-21(10-11-37-23)32(33,34)35/h4-7,10-14,20,22H,8-9,15-17H2,1-3H3,(H2,36,38)(H,37,39,45)/t20-,22+/m1/s1
InChIKeyOBLIJMINZVHDNC-IRLDBZIGSA-N
MW650.66 g/mol
LogP3.99
Rot. Bonds6

About methyl 2-[(7R,9aS)-7-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-4-oxo-3,6,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-2-yl]-2-methylpropanoate

methyl 2-[(7R,9aS)-7-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-4-oxo-3,6,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-2-yl]-2-methylpropanoate (PubChem CID 86727889) has the molecular formula C32H33F3N8O4 and a molecular weight of 650.66 g/mol. Its IUPAC name is methyl 2-[(7R,9aS)-7-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-4-oxo-3,6,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-2-yl]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 2-[(7R,9aS)-7-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-4-oxo-3,6,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-2-yl]-2-methylpropanoate
PubChem CID86727889
Molecular FormulaC32H33F3N8O4
Molecular Weight650.66 g/mol
Exact Mass650.26
IUPAC Namemethyl 2-[(7R,9aS)-7-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-4-oxo-3,6,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-2-yl]-2-methylpropanoate
SMILESCOC(=O)C(C)(C)N1CC(=O)N2C[C@H](c3nc(-c4ccc(C(=O)Nc5cc(C(F)(F)F)ccn5)cc4)c4c(N)nccn34)CC[C@H]2C1
InChIInChI=1S/C32H33F3N8O4/c1-31(2,30(46)47-3)41-16-22-9-8-20(15-43(22)24(44)17-41)28-40-25(26-27(36)38-12-13-42(26)28)18-4-6-19(7-5-18)29(45)39-23-14-21(10-11-37-23)32(33,34)35/h4-7,10-14,20,22H,8-9,15-17H2,1-3H3,(H2,36,38)(H,37,39,45)/t20-,22+/m1/s1
InChIKeyOBLIJMINZVHDNC-IRLDBZIGSA-N
XLogP3.99
TPSA148.05 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500650.66
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze methyl 2-[(7R,9aS)-7-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-4-oxo-3,6,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-2-yl]-2-methylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(7R,9aS)-7-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-4-oxo-3,6,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-2-yl]-2-methylpropanoate?
The IUPAC name of methyl 2-[(7R,9aS)-7-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-4-oxo-3,6,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-2-yl]-2-methylpropanoate (CID 86727889) is methyl 2-[(7R,9aS)-7-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-4-oxo-3,6,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-2-yl]-2-methylpropanoate.
What is the SMILES notation for methyl 2-[(7R,9aS)-7-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-4-oxo-3,6,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-2-yl]-2-methylpropanoate?
The canonical SMILES for methyl 2-[(7R,9aS)-7-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-4-oxo-3,6,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-2-yl]-2-methylpropanoate is COC(=O)C(C)(C)N1CC(=O)N2C[C@H](c3nc(-c4ccc(C(=O)Nc5cc(C(F)(F)F)ccn5)cc4)c4c(N)nccn34)CC[C@H]2C1.
What is the InChIKey of methyl 2-[(7R,9aS)-7-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-4-oxo-3,6,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-2-yl]-2-methylpropanoate?
The InChIKey is OBLIJMINZVHDNC-IRLDBZIGSA-N. The full InChI is InChI=1S/C32H33F3N8O4/c1-31(2,30(46)47-3)41-16-22-9-8-20(15-43(22)24(44)17-41)28-40-25(26-27(36)38-12-13-42(26)28)18-4-6-19(7-5-18)29(45)39-23-14-21(10-11-37-23)32(33,34)35/h4-7,10-14,20,22H,8-9,15-17H2,1-3H3,(H2,36,38)(H,37,39,45)/t20-,22+/m1/s1.
What are the key properties of methyl 2-[(7R,9aS)-7-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-4-oxo-3,6,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-2-yl]-2-methylpropanoate?
methyl 2-[(7R,9aS)-7-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-4-oxo-3,6,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-2-yl]-2-methylpropanoate has a molecular weight of 650.66 g/mol, XLogP of 3.99, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(7R,9aS)-7-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-4-oxo-3,6,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-2-yl]-2-methylpropanoate is sourced from PubChem (CID 86727889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).