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

C24H25F3N6O5 — CID 146199736

IUPAC2,2,2-trifluoroethyl 7-[[6-[4-[(2R)-1-hydroxypropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]carbamoyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCOc1cc2c(cc1C(=O)Nc1cccc(-c3nncn3[C@H](C)CO)n1)CN(C(=O)OCC(F)(F)F)CC2
InChIInChI=1S/C24H25F3N6O5/c1-14(11-34)33-13-28-31-21(33)18-4-3-5-20(29-18)30-22(35)17-8-16-10-32(23(36)38-12-24(25,26)27)7-6-15(16)9-19(17)37-2/h3-5,8-9,13-14,34H,6-7,10-12H2,1-2H3,(H,29,30,35)/t14-/m1/s1
InChIKeyPUQXMRLGZDOZKS-CQSZACIVSA-N
MW534.50 g/mol
LogP3.21
Rot. Bonds7

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

2,2,2-trifluoroethyl 7-[[6-[4-[(2R)-1-hydroxypropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]carbamoyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 146199736) has the molecular formula C24H25F3N6O5 and a molecular weight of 534.50 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 7-[[6-[4-[(2R)-1-hydroxypropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]carbamoyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 7-[[6-[4-[(2R)-1-hydroxypropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]carbamoyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID146199736
Molecular FormulaC24H25F3N6O5
Molecular Weight534.50 g/mol
Exact Mass534.18
IUPAC Name2,2,2-trifluoroethyl 7-[[6-[4-[(2R)-1-hydroxypropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]carbamoyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCOc1cc2c(cc1C(=O)Nc1cccc(-c3nncn3[C@H](C)CO)n1)CN(C(=O)OCC(F)(F)F)CC2
InChIInChI=1S/C24H25F3N6O5/c1-14(11-34)33-13-28-31-21(33)18-4-3-5-20(29-18)30-22(35)17-8-16-10-32(23(36)38-12-24(25,26)27)7-6-15(16)9-19(17)37-2/h3-5,8-9,13-14,34H,6-7,10-12H2,1-2H3,(H,29,30,35)/t14-/m1/s1
InChIKeyPUQXMRLGZDOZKS-CQSZACIVSA-N
XLogP3.21
TPSA131.70 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.50
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2,2,2-trifluoroethyl 7-[[6-[4-[(2R)-1-hydroxypropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]carbamoyl]-6-methoxy-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

Related Compounds

4-methoxy-N~1~-methyl-N~3~-{6-[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]pyridin-2-yl}benzene-1,3-dicarboxamide
CID 131955125
4-methoxy-3-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzene-1,3-dicarboxamide
CID 145981571
4-methoxy-6-methyl-3-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzene-1,3-dicarboxamide
CID 145994100
6-methoxy-4-(methylaminomethyl)-2-[6-[4-[(3S)-1,1,1-trifluoropentan-3-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]-3H-isoindol-1-one
CID 166634204
6-methoxy-4-(methylaminomethyl)-2-[6-[4-[(2S)-4,4,4-trifluorobutan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]-3H-isoindol-1-one
CID 157038761
2-methoxy-N-[6-[4-[(2S)-1,1,1-trifluoropropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]benzamide
CID 164620792
4-methyl-N-[6-[4-[(2S)-1,1,1-trifluoropropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide
CID 164627593
US11034671, Example 74
CID 138458361
US11034671, Example 64
CID 138458384
US11034671, Example 52
CID 138458438
US11034671, Example 78
CID 138458605
US11034671, Example 87
CID 138458611

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl 7-[[6-[4-[(2R)-1-hydroxypropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]carbamoyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of 2,2,2-trifluoroethyl 7-[[6-[4-[(2R)-1-hydroxypropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]carbamoyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 146199736) is 2,2,2-trifluoroethyl 7-[[6-[4-[(2R)-1-hydroxypropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]carbamoyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for 2,2,2-trifluoroethyl 7-[[6-[4-[(2R)-1-hydroxypropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]carbamoyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for 2,2,2-trifluoroethyl 7-[[6-[4-[(2R)-1-hydroxypropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]carbamoyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate is COc1cc2c(cc1C(=O)Nc1cccc(-c3nncn3[C@H](C)CO)n1)CN(C(=O)OCC(F)(F)F)CC2.
What is the InChIKey of 2,2,2-trifluoroethyl 7-[[6-[4-[(2R)-1-hydroxypropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]carbamoyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is PUQXMRLGZDOZKS-CQSZACIVSA-N. The full InChI is InChI=1S/C24H25F3N6O5/c1-14(11-34)33-13-28-31-21(33)18-4-3-5-20(29-18)30-22(35)17-8-16-10-32(23(36)38-12-24(25,26)27)7-6-15(16)9-19(17)37-2/h3-5,8-9,13-14,34H,6-7,10-12H2,1-2H3,(H,29,30,35)/t14-/m1/s1.
What are the key properties of 2,2,2-trifluoroethyl 7-[[6-[4-[(2R)-1-hydroxypropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]carbamoyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate?
2,2,2-trifluoroethyl 7-[[6-[4-[(2R)-1-hydroxypropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]carbamoyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 534.50 g/mol, XLogP of 3.21, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl 7-[[6-[4-[(2R)-1-hydroxypropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]carbamoyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 146199736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).