2,2,2-trifluoro-1-[8-methoxy-6-[6-(2-morpholin-4-ylethoxy)pyrazolo[1,5-a]pyridin-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone

C25H27F3N4O4 — CID 176892497

IUPAC2,2,2-trifluoro-1-[8-methoxy-6-[6-(2-morpholin-4-ylethoxy)pyrazolo[1,5-a]pyridin-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
SMILESCOc1cc(-c2cnn3cc(OCCN4CCOCC4)ccc23)cc2c1CN(C(=O)C(F)(F)F)CC2
InChIInChI=1S/C25H27F3N4O4/c1-34-23-13-18(12-17-4-5-31(16-21(17)23)24(33)25(26,27)28)20-14-29-32-15-19(2-3-22(20)32)36-11-8-30-6-9-35-10-7-30/h2-3,12-15H,4-11,16H2,1H3
InChIKeyCNUNIXIPDALVOD-UHFFFAOYSA-N
MW504.51 g/mol
LogP3.17
Rot. Bonds6

About 2,2,2-trifluoro-1-[8-methoxy-6-[6-(2-morpholin-4-ylethoxy)pyrazolo[1,5-a]pyridin-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone

2,2,2-trifluoro-1-[8-methoxy-6-[6-(2-morpholin-4-ylethoxy)pyrazolo[1,5-a]pyridin-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone (PubChem CID 176892497) has the molecular formula C25H27F3N4O4 and a molecular weight of 504.51 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[8-methoxy-6-[6-(2-morpholin-4-ylethoxy)pyrazolo[1,5-a]pyridin-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[8-methoxy-6-[6-(2-morpholin-4-ylethoxy)pyrazolo[1,5-a]pyridin-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
PubChem CID176892497
Molecular FormulaC25H27F3N4O4
Molecular Weight504.51 g/mol
Exact Mass504.20
IUPAC Name2,2,2-trifluoro-1-[8-methoxy-6-[6-(2-morpholin-4-ylethoxy)pyrazolo[1,5-a]pyridin-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
SMILESCOc1cc(-c2cnn3cc(OCCN4CCOCC4)ccc23)cc2c1CN(C(=O)C(F)(F)F)CC2
InChIInChI=1S/C25H27F3N4O4/c1-34-23-13-18(12-17-4-5-31(16-21(17)23)24(33)25(26,27)28)20-14-29-32-15-19(2-3-22(20)32)36-11-8-30-6-9-35-10-7-30/h2-3,12-15H,4-11,16H2,1H3
InChIKeyCNUNIXIPDALVOD-UHFFFAOYSA-N
XLogP3.17
TPSA68.54 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.51
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2,2,2-trifluoro-1-[8-methoxy-6-[6-(2-morpholin-4-ylethoxy)pyrazolo[1,5-a]pyridin-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[8-methoxy-6-[6-(2-morpholin-4-ylethoxy)pyrazolo[1,5-a]pyridin-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
The IUPAC name of 2,2,2-trifluoro-1-[8-methoxy-6-[6-(2-morpholin-4-ylethoxy)pyrazolo[1,5-a]pyridin-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone (CID 176892497) is 2,2,2-trifluoro-1-[8-methoxy-6-[6-(2-morpholin-4-ylethoxy)pyrazolo[1,5-a]pyridin-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-[8-methoxy-6-[6-(2-morpholin-4-ylethoxy)pyrazolo[1,5-a]pyridin-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-[8-methoxy-6-[6-(2-morpholin-4-ylethoxy)pyrazolo[1,5-a]pyridin-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone is COc1cc(-c2cnn3cc(OCCN4CCOCC4)ccc23)cc2c1CN(C(=O)C(F)(F)F)CC2.
What is the InChIKey of 2,2,2-trifluoro-1-[8-methoxy-6-[6-(2-morpholin-4-ylethoxy)pyrazolo[1,5-a]pyridin-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
The InChIKey is CNUNIXIPDALVOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F3N4O4/c1-34-23-13-18(12-17-4-5-31(16-21(17)23)24(33)25(26,27)28)20-14-29-32-15-19(2-3-22(20)32)36-11-8-30-6-9-35-10-7-30/h2-3,12-15H,4-11,16H2,1H3.
What are the key properties of 2,2,2-trifluoro-1-[8-methoxy-6-[6-(2-morpholin-4-ylethoxy)pyrazolo[1,5-a]pyridin-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
2,2,2-trifluoro-1-[8-methoxy-6-[6-(2-morpholin-4-ylethoxy)pyrazolo[1,5-a]pyridin-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone has a molecular weight of 504.51 g/mol, XLogP of 3.17, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-[8-methoxy-6-[6-(2-morpholin-4-ylethoxy)pyrazolo[1,5-a]pyridin-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone is sourced from PubChem (CID 176892497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).