2,2,2-trifluoroethyl 6-methoxy-7-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

C24H25F3N6O4 — CID 142483738

IUPAC2,2,2-trifluoroethyl 6-methoxy-7-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCOc1cc2c(cc1C(=O)Nc1cccc(-c3nncn3C(C)C)n1)CN(C(=O)OCC(F)(F)F)CC2
InChIInChI=1S/C24H25F3N6O4/c1-14(2)33-13-28-31-21(33)18-5-4-6-20(29-18)30-22(34)17-9-16-11-32(23(35)37-12-24(25,26)27)8-7-15(16)10-19(17)36-3/h4-6,9-10,13-14H,7-8,11-12H2,1-3H3,(H,29,30,34)
InChIKeyZBUUDSKQUVRSIO-UHFFFAOYSA-N
MW518.50 g/mol
LogP4.24
Rot. Bonds6

About 2,2,2-trifluoroethyl 6-methoxy-7-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

2,2,2-trifluoroethyl 6-methoxy-7-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 142483738) has the molecular formula C24H25F3N6O4 and a molecular weight of 518.50 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 6-methoxy-7-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 6-methoxy-7-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID142483738
Molecular FormulaC24H25F3N6O4
Molecular Weight518.50 g/mol
Exact Mass518.19
IUPAC Name2,2,2-trifluoroethyl 6-methoxy-7-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCOc1cc2c(cc1C(=O)Nc1cccc(-c3nncn3C(C)C)n1)CN(C(=O)OCC(F)(F)F)CC2
InChIInChI=1S/C24H25F3N6O4/c1-14(2)33-13-28-31-21(33)18-5-4-6-20(29-18)30-22(34)17-9-16-11-32(23(35)37-12-24(25,26)27)8-7-15(16)10-19(17)36-3/h4-6,9-10,13-14H,7-8,11-12H2,1-3H3,(H,29,30,34)
InChIKeyZBUUDSKQUVRSIO-UHFFFAOYSA-N
XLogP4.24
TPSA111.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.50
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2,2,2-trifluoroethyl 6-methoxy-7-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-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 2,2,2-trifluoroethyl 6-methoxy-7-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of 2,2,2-trifluoroethyl 6-methoxy-7-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 142483738) is 2,2,2-trifluoroethyl 6-methoxy-7-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for 2,2,2-trifluoroethyl 6-methoxy-7-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for 2,2,2-trifluoroethyl 6-methoxy-7-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is COc1cc2c(cc1C(=O)Nc1cccc(-c3nncn3C(C)C)n1)CN(C(=O)OCC(F)(F)F)CC2.
What is the InChIKey of 2,2,2-trifluoroethyl 6-methoxy-7-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is ZBUUDSKQUVRSIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F3N6O4/c1-14(2)33-13-28-31-21(33)18-5-4-6-20(29-18)30-22(34)17-9-16-11-32(23(35)37-12-24(25,26)27)8-7-15(16)10-19(17)36-3/h4-6,9-10,13-14H,7-8,11-12H2,1-3H3,(H,29,30,34).
What are the key properties of 2,2,2-trifluoroethyl 6-methoxy-7-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
2,2,2-trifluoroethyl 6-methoxy-7-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 518.50 g/mol, XLogP of 4.24, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl 6-methoxy-7-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 142483738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).