1-[[3-[3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoylamino]phenyl]methyl]pyrrolidine-2-carboxamide

C23H26F3N7O2 — CID 60560229

IUPAC1-[[3-[3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoylamino]phenyl]methyl]pyrrolidine-2-carboxamide
SMILESCc1nc2nc(C(F)(F)F)nn2c(C)c1CCC(=O)Nc1cccc(CN2CCCC2C(N)=O)c1
InChIInChI=1S/C23H26F3N7O2/c1-13-17(14(2)33-22(28-13)30-21(31-33)23(24,25)26)8-9-19(34)29-16-6-3-5-15(11-16)12-32-10-4-7-18(32)20(27)35/h3,5-6,11,18H,4,7-10,12H2,1-2H3,(H2,27,35)(H,29,34)
InChIKeyYUDWGGYCXXBZQF-UHFFFAOYSA-N
MW489.50 g/mol
LogP2.78
Rot. Bonds7

About 1-[[3-[3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoylamino]phenyl]methyl]pyrrolidine-2-carboxamide

1-[[3-[3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoylamino]phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 60560229) has the molecular formula C23H26F3N7O2 and a molecular weight of 489.50 g/mol. Its IUPAC name is 1-[[3-[3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoylamino]phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[[3-[3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoylamino]phenyl]methyl]pyrrolidine-2-carboxamide
PubChem CID60560229
Molecular FormulaC23H26F3N7O2
Molecular Weight489.50 g/mol
Exact Mass489.21
IUPAC Name1-[[3-[3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoylamino]phenyl]methyl]pyrrolidine-2-carboxamide
SMILESCc1nc2nc(C(F)(F)F)nn2c(C)c1CCC(=O)Nc1cccc(CN2CCCC2C(N)=O)c1
InChIInChI=1S/C23H26F3N7O2/c1-13-17(14(2)33-22(28-13)30-21(31-33)23(24,25)26)8-9-19(34)29-16-6-3-5-15(11-16)12-32-10-4-7-18(32)20(27)35/h3,5-6,11,18H,4,7-10,12H2,1-2H3,(H2,27,35)(H,29,34)
InChIKeyYUDWGGYCXXBZQF-UHFFFAOYSA-N
XLogP2.78
TPSA118.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.50
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[[3-[3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoylamino]phenyl]methyl]pyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[3-[3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoylamino]phenyl]methyl]pyrrolidine-2-carboxamide?
The IUPAC name of 1-[[3-[3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoylamino]phenyl]methyl]pyrrolidine-2-carboxamide (CID 60560229) is 1-[[3-[3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoylamino]phenyl]methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-[[3-[3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoylamino]phenyl]methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for 1-[[3-[3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoylamino]phenyl]methyl]pyrrolidine-2-carboxamide is Cc1nc2nc(C(F)(F)F)nn2c(C)c1CCC(=O)Nc1cccc(CN2CCCC2C(N)=O)c1.
What is the InChIKey of 1-[[3-[3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoylamino]phenyl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is YUDWGGYCXXBZQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F3N7O2/c1-13-17(14(2)33-22(28-13)30-21(31-33)23(24,25)26)8-9-19(34)29-16-6-3-5-15(11-16)12-32-10-4-7-18(32)20(27)35/h3,5-6,11,18H,4,7-10,12H2,1-2H3,(H2,27,35)(H,29,34).
What are the key properties of 1-[[3-[3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoylamino]phenyl]methyl]pyrrolidine-2-carboxamide?
1-[[3-[3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoylamino]phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 489.50 g/mol, XLogP of 2.78, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoylamino]phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 60560229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).