3-methyl-7-(4-methylimidazol-1-yl)-2-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione

C21H22F3N7O2 — CID 118555683

IUPAC3-methyl-7-(4-methylimidazol-1-yl)-2-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione
SMILESCc1cn(-c2ccc3n(c2=O)CC(C)N(Cc2nnc4n2CC(C(F)(F)F)CC4)C3=O)cn1
InChIInChI=1S/C21H22F3N7O2/c1-12-7-28(11-25-12)15-4-5-16-20(33)29(13(2)8-30(16)19(15)32)10-18-27-26-17-6-3-14(9-31(17)18)21(22,23)24/h4-5,7,11,13-14H,3,6,8-10H2,1-2H3
InChIKeyPRCZSHKBXOREQN-UHFFFAOYSA-N
MW461.45 g/mol
LogP2.10
Rot. Bonds3

About 3-methyl-7-(4-methylimidazol-1-yl)-2-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione

3-methyl-7-(4-methylimidazol-1-yl)-2-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione (PubChem CID 118555683) has the molecular formula C21H22F3N7O2 and a molecular weight of 461.45 g/mol. Its IUPAC name is 3-methyl-7-(4-methylimidazol-1-yl)-2-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione.

Molecular Properties

Compound Name3-methyl-7-(4-methylimidazol-1-yl)-2-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione
PubChem CID118555683
Molecular FormulaC21H22F3N7O2
Molecular Weight461.45 g/mol
Exact Mass461.18
IUPAC Name3-methyl-7-(4-methylimidazol-1-yl)-2-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione
SMILESCc1cn(-c2ccc3n(c2=O)CC(C)N(Cc2nnc4n2CC(C(F)(F)F)CC4)C3=O)cn1
InChIInChI=1S/C21H22F3N7O2/c1-12-7-28(11-25-12)15-4-5-16-20(33)29(13(2)8-30(16)19(15)32)10-18-27-26-17-6-3-14(9-31(17)18)21(22,23)24/h4-5,7,11,13-14H,3,6,8-10H2,1-2H3
InChIKeyPRCZSHKBXOREQN-UHFFFAOYSA-N
XLogP2.10
TPSA90.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.45
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-7-(4-methylimidazol-1-yl)-2-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione?
The IUPAC name of 3-methyl-7-(4-methylimidazol-1-yl)-2-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione (CID 118555683) is 3-methyl-7-(4-methylimidazol-1-yl)-2-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione.
What is the SMILES notation for 3-methyl-7-(4-methylimidazol-1-yl)-2-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione?
The canonical SMILES for 3-methyl-7-(4-methylimidazol-1-yl)-2-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione is Cc1cn(-c2ccc3n(c2=O)CC(C)N(Cc2nnc4n2CC(C(F)(F)F)CC4)C3=O)cn1.
What is the InChIKey of 3-methyl-7-(4-methylimidazol-1-yl)-2-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione?
The InChIKey is PRCZSHKBXOREQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N7O2/c1-12-7-28(11-25-12)15-4-5-16-20(33)29(13(2)8-30(16)19(15)32)10-18-27-26-17-6-3-14(9-31(17)18)21(22,23)24/h4-5,7,11,13-14H,3,6,8-10H2,1-2H3.
What are the key properties of 3-methyl-7-(4-methylimidazol-1-yl)-2-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione?
3-methyl-7-(4-methylimidazol-1-yl)-2-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione has a molecular weight of 461.45 g/mol, XLogP of 2.10, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-7-(4-methylimidazol-1-yl)-2-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione is sourced from PubChem (CID 118555683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).