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]acetate

C30H29F3N8O4 — CID 86727886

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]acetate
SMILESCOC(=O)CN1CC(=O)N2C[C@H](c3nc(-c4ccc(C(=O)Nc5cc(C(F)(F)F)ccn5)cc4)c4c(N)nccn34)CC[C@H]2C1
InChIInChI=1S/C30H29F3N8O4/c1-45-24(43)16-39-14-21-7-6-19(13-41(21)23(42)15-39)28-38-25(26-27(34)36-10-11-40(26)28)17-2-4-18(5-3-17)29(44)37-22-12-20(8-9-35-22)30(31,32)33/h2-5,8-12,19,21H,6-7,13-16H2,1H3,(H2,34,36)(H,35,37,44)/t19-,21+/m1/s1
InChIKeyPBVLPLGAYNOGCF-CTNGQTDRSA-N
MW622.61 g/mol
LogP3.21
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]acetate

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]acetate (PubChem CID 86727886) has the molecular formula C30H29F3N8O4 and a molecular weight of 622.61 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]acetate.

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]acetate
PubChem CID86727886
Molecular FormulaC30H29F3N8O4
Molecular Weight622.61 g/mol
Exact Mass622.23
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]acetate
SMILESCOC(=O)CN1CC(=O)N2C[C@H](c3nc(-c4ccc(C(=O)Nc5cc(C(F)(F)F)ccn5)cc4)c4c(N)nccn34)CC[C@H]2C1
InChIInChI=1S/C30H29F3N8O4/c1-45-24(43)16-39-14-21-7-6-19(13-41(21)23(42)15-39)28-38-25(26-27(34)36-10-11-40(26)28)17-2-4-18(5-3-17)29(44)37-22-12-20(8-9-35-22)30(31,32)33/h2-5,8-12,19,21H,6-7,13-16H2,1H3,(H2,34,36)(H,35,37,44)/t19-,21+/m1/s1
InChIKeyPBVLPLGAYNOGCF-CTNGQTDRSA-N
XLogP3.21
TPSA148.05 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500622.61
LogP ≤ 53.21
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]acetate 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]acetate?
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]acetate (CID 86727886) 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]acetate.
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]acetate?
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]acetate is COC(=O)CN1CC(=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]acetate?
The InChIKey is PBVLPLGAYNOGCF-CTNGQTDRSA-N. The full InChI is InChI=1S/C30H29F3N8O4/c1-45-24(43)16-39-14-21-7-6-19(13-41(21)23(42)15-39)28-38-25(26-27(34)36-10-11-40(26)28)17-2-4-18(5-3-17)29(44)37-22-12-20(8-9-35-22)30(31,32)33/h2-5,8-12,19,21H,6-7,13-16H2,1H3,(H2,34,36)(H,35,37,44)/t19-,21+/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]acetate?
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]acetate has a molecular weight of 622.61 g/mol, XLogP of 3.21, 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]acetate is sourced from PubChem (CID 86727886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).