4-[8-amino-3-[(9aR)-4-oxo-2-propan-2-yl-3,6,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-7-yl]imidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzamide

C31H36F3N9O3 — CID 121461934

IUPAC4-[8-amino-3-[(9aR)-4-oxo-2-propan-2-yl-3,6,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-7-yl]imidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzamide
SMILESCCOc1cc(C(=O)Nc2cc(C(F)(F)F)n(C)n2)ccc1-c1nc(C2CC[C@@H]3CN(C(C)C)CC(=O)N3C2)n2ccnc(N)c12
InChIInChI=1S/C31H36F3N9O3/c1-5-46-22-12-18(30(45)37-24-13-23(31(32,33)34)40(4)39-24)7-9-21(22)26-27-28(35)36-10-11-42(27)29(38-26)19-6-8-20-15-41(17(2)3)16-25(44)43(20)14-19/h7,9-13,17,19-20H,5-6,8,14-16H2,1-4H3,(H2,35,36)(H,37,39,45)/t19?,20-/m1/s1
InChIKeyQHSZPOSAPWRSLG-GFOWMXPYSA-N
MW639.68 g/mol
LogP4.18
Rot. Bonds7

About 4-[8-amino-3-[(9aR)-4-oxo-2-propan-2-yl-3,6,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-7-yl]imidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzamide

4-[8-amino-3-[(9aR)-4-oxo-2-propan-2-yl-3,6,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-7-yl]imidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzamide (PubChem CID 121461934) has the molecular formula C31H36F3N9O3 and a molecular weight of 639.68 g/mol. Its IUPAC name is 4-[8-amino-3-[(9aR)-4-oxo-2-propan-2-yl-3,6,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-7-yl]imidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzamide.

Molecular Properties

Compound Name4-[8-amino-3-[(9aR)-4-oxo-2-propan-2-yl-3,6,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-7-yl]imidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzamide
PubChem CID121461934
Molecular FormulaC31H36F3N9O3
Molecular Weight639.68 g/mol
Exact Mass639.29
IUPAC Name4-[8-amino-3-[(9aR)-4-oxo-2-propan-2-yl-3,6,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-7-yl]imidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzamide
SMILESCCOc1cc(C(=O)Nc2cc(C(F)(F)F)n(C)n2)ccc1-c1nc(C2CC[C@@H]3CN(C(C)C)CC(=O)N3C2)n2ccnc(N)c12
InChIInChI=1S/C31H36F3N9O3/c1-5-46-22-12-18(30(45)37-24-13-23(31(32,33)34)40(4)39-24)7-9-21(22)26-27-28(35)36-10-11-42(27)29(38-26)19-6-8-20-15-41(17(2)3)16-25(44)43(20)14-19/h7,9-13,17,19-20H,5-6,8,14-16H2,1-4H3,(H2,35,36)(H,37,39,45)/t19?,20-/m1/s1
InChIKeyQHSZPOSAPWRSLG-GFOWMXPYSA-N
XLogP4.18
TPSA135.91 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500639.68
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 4-[8-amino-3-[(9aR)-4-oxo-2-propan-2-yl-3,6,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-7-yl]imidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[8-amino-3-[(9aR)-4-oxo-2-propan-2-yl-3,6,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-7-yl]imidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzamide?
The IUPAC name of 4-[8-amino-3-[(9aR)-4-oxo-2-propan-2-yl-3,6,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-7-yl]imidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzamide (CID 121461934) is 4-[8-amino-3-[(9aR)-4-oxo-2-propan-2-yl-3,6,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-7-yl]imidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzamide.
What is the SMILES notation for 4-[8-amino-3-[(9aR)-4-oxo-2-propan-2-yl-3,6,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-7-yl]imidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzamide?
The canonical SMILES for 4-[8-amino-3-[(9aR)-4-oxo-2-propan-2-yl-3,6,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-7-yl]imidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzamide is CCOc1cc(C(=O)Nc2cc(C(F)(F)F)n(C)n2)ccc1-c1nc(C2CC[C@@H]3CN(C(C)C)CC(=O)N3C2)n2ccnc(N)c12.
What is the InChIKey of 4-[8-amino-3-[(9aR)-4-oxo-2-propan-2-yl-3,6,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-7-yl]imidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzamide?
The InChIKey is QHSZPOSAPWRSLG-GFOWMXPYSA-N. The full InChI is InChI=1S/C31H36F3N9O3/c1-5-46-22-12-18(30(45)37-24-13-23(31(32,33)34)40(4)39-24)7-9-21(22)26-27-28(35)36-10-11-42(27)29(38-26)19-6-8-20-15-41(17(2)3)16-25(44)43(20)14-19/h7,9-13,17,19-20H,5-6,8,14-16H2,1-4H3,(H2,35,36)(H,37,39,45)/t19?,20-/m1/s1.
What are the key properties of 4-[8-amino-3-[(9aR)-4-oxo-2-propan-2-yl-3,6,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-7-yl]imidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzamide?
4-[8-amino-3-[(9aR)-4-oxo-2-propan-2-yl-3,6,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-7-yl]imidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzamide has a molecular weight of 639.68 g/mol, XLogP of 4.18, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-amino-3-[(9aR)-4-oxo-2-propan-2-yl-3,6,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-7-yl]imidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzamide is sourced from PubChem (CID 121461934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).