tert-butyl 3-[1-[3-methyl-7-(4-methylimidazol-1-yl)-1,6-dioxo-3,4-dihydropyrido[1,2-a]pyrazin-2-yl]ethyl]-5-(trifluoromethyl)indole-1-carboxylate

C29H30F3N5O4 — CID 118084244

IUPACtert-butyl 3-[1-[3-methyl-7-(4-methylimidazol-1-yl)-1,6-dioxo-3,4-dihydropyrido[1,2-a]pyrazin-2-yl]ethyl]-5-(trifluoromethyl)indole-1-carboxylate
SMILESCc1cn(-c2ccc3n(c2=O)CC(C)N(C(C)c2cn(C(=O)OC(C)(C)C)c4ccc(C(F)(F)F)cc24)C3=O)cn1
InChIInChI=1S/C29H30F3N5O4/c1-16-12-34(15-33-16)23-9-10-24-26(39)37(17(2)13-35(24)25(23)38)18(3)21-14-36(27(40)41-28(4,5)6)22-8-7-19(11-20(21)22)29(30,31)32/h7-12,14-15,17-18H,13H2,1-6H3
InChIKeyWACZSAPKEFWOIY-UHFFFAOYSA-N
MW569.58 g/mol
LogP5.70
Rot. Bonds3

About tert-butyl 3-[1-[3-methyl-7-(4-methylimidazol-1-yl)-1,6-dioxo-3,4-dihydropyrido[1,2-a]pyrazin-2-yl]ethyl]-5-(trifluoromethyl)indole-1-carboxylate

tert-butyl 3-[1-[3-methyl-7-(4-methylimidazol-1-yl)-1,6-dioxo-3,4-dihydropyrido[1,2-a]pyrazin-2-yl]ethyl]-5-(trifluoromethyl)indole-1-carboxylate (PubChem CID 118084244) has the molecular formula C29H30F3N5O4 and a molecular weight of 569.58 g/mol. Its IUPAC name is tert-butyl 3-[1-[3-methyl-7-(4-methylimidazol-1-yl)-1,6-dioxo-3,4-dihydropyrido[1,2-a]pyrazin-2-yl]ethyl]-5-(trifluoromethyl)indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[1-[3-methyl-7-(4-methylimidazol-1-yl)-1,6-dioxo-3,4-dihydropyrido[1,2-a]pyrazin-2-yl]ethyl]-5-(trifluoromethyl)indole-1-carboxylate
PubChem CID118084244
Molecular FormulaC29H30F3N5O4
Molecular Weight569.58 g/mol
Exact Mass569.22
IUPAC Nametert-butyl 3-[1-[3-methyl-7-(4-methylimidazol-1-yl)-1,6-dioxo-3,4-dihydropyrido[1,2-a]pyrazin-2-yl]ethyl]-5-(trifluoromethyl)indole-1-carboxylate
SMILESCc1cn(-c2ccc3n(c2=O)CC(C)N(C(C)c2cn(C(=O)OC(C)(C)C)c4ccc(C(F)(F)F)cc24)C3=O)cn1
InChIInChI=1S/C29H30F3N5O4/c1-16-12-34(15-33-16)23-9-10-24-26(39)37(17(2)13-35(24)25(23)38)18(3)21-14-36(27(40)41-28(4,5)6)22-8-7-19(11-20(21)22)29(30,31)32/h7-12,14-15,17-18H,13H2,1-6H3
InChIKeyWACZSAPKEFWOIY-UHFFFAOYSA-N
XLogP5.70
TPSA91.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.58
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze tert-butyl 3-[1-[3-methyl-7-(4-methylimidazol-1-yl)-1,6-dioxo-3,4-dihydropyrido[1,2-a]pyrazin-2-yl]ethyl]-5-(trifluoromethyl)indole-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[1-[3-methyl-7-(4-methylimidazol-1-yl)-1,6-dioxo-3,4-dihydropyrido[1,2-a]pyrazin-2-yl]ethyl]-5-(trifluoromethyl)indole-1-carboxylate?
The IUPAC name of tert-butyl 3-[1-[3-methyl-7-(4-methylimidazol-1-yl)-1,6-dioxo-3,4-dihydropyrido[1,2-a]pyrazin-2-yl]ethyl]-5-(trifluoromethyl)indole-1-carboxylate (CID 118084244) is tert-butyl 3-[1-[3-methyl-7-(4-methylimidazol-1-yl)-1,6-dioxo-3,4-dihydropyrido[1,2-a]pyrazin-2-yl]ethyl]-5-(trifluoromethyl)indole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[1-[3-methyl-7-(4-methylimidazol-1-yl)-1,6-dioxo-3,4-dihydropyrido[1,2-a]pyrazin-2-yl]ethyl]-5-(trifluoromethyl)indole-1-carboxylate?
The canonical SMILES for tert-butyl 3-[1-[3-methyl-7-(4-methylimidazol-1-yl)-1,6-dioxo-3,4-dihydropyrido[1,2-a]pyrazin-2-yl]ethyl]-5-(trifluoromethyl)indole-1-carboxylate is Cc1cn(-c2ccc3n(c2=O)CC(C)N(C(C)c2cn(C(=O)OC(C)(C)C)c4ccc(C(F)(F)F)cc24)C3=O)cn1.
What is the InChIKey of tert-butyl 3-[1-[3-methyl-7-(4-methylimidazol-1-yl)-1,6-dioxo-3,4-dihydropyrido[1,2-a]pyrazin-2-yl]ethyl]-5-(trifluoromethyl)indole-1-carboxylate?
The InChIKey is WACZSAPKEFWOIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F3N5O4/c1-16-12-34(15-33-16)23-9-10-24-26(39)37(17(2)13-35(24)25(23)38)18(3)21-14-36(27(40)41-28(4,5)6)22-8-7-19(11-20(21)22)29(30,31)32/h7-12,14-15,17-18H,13H2,1-6H3.
What are the key properties of tert-butyl 3-[1-[3-methyl-7-(4-methylimidazol-1-yl)-1,6-dioxo-3,4-dihydropyrido[1,2-a]pyrazin-2-yl]ethyl]-5-(trifluoromethyl)indole-1-carboxylate?
tert-butyl 3-[1-[3-methyl-7-(4-methylimidazol-1-yl)-1,6-dioxo-3,4-dihydropyrido[1,2-a]pyrazin-2-yl]ethyl]-5-(trifluoromethyl)indole-1-carboxylate has a molecular weight of 569.58 g/mol, XLogP of 5.70, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[1-[3-methyl-7-(4-methylimidazol-1-yl)-1,6-dioxo-3,4-dihydropyrido[1,2-a]pyrazin-2-yl]ethyl]-5-(trifluoromethyl)indole-1-carboxylate is sourced from PubChem (CID 118084244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).