8-methoxy-2-(2,2,2-trifluoroethyl)-6-[6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrazolo[1,5-a]pyridin-3-yl]-3,4-dihydroisoquinolin-1-one

C25H25F6N5O2 — CID 170259294

IUPAC8-methoxy-2-(2,2,2-trifluoroethyl)-6-[6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrazolo[1,5-a]pyridin-3-yl]-3,4-dihydroisoquinolin-1-one
SMILESCOc1cc(-c2cnn3cc(N4CCN(CC(F)(F)F)CC4)ccc23)cc2c1C(=O)N(CC(F)(F)F)CC2
InChIInChI=1S/C25H25F6N5O2/c1-38-21-11-17(10-16-4-5-35(15-25(29,30)31)23(37)22(16)21)19-12-32-36-13-18(2-3-20(19)36)34-8-6-33(7-9-34)14-24(26,27)28/h2-3,10-13H,4-9,14-15H2,1H3
InChIKeyDZJHCXPONRCUJY-UHFFFAOYSA-N
MW541.50 g/mol
LogP4.25
Rot. Bonds5

About 8-methoxy-2-(2,2,2-trifluoroethyl)-6-[6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrazolo[1,5-a]pyridin-3-yl]-3,4-dihydroisoquinolin-1-one

8-methoxy-2-(2,2,2-trifluoroethyl)-6-[6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrazolo[1,5-a]pyridin-3-yl]-3,4-dihydroisoquinolin-1-one (PubChem CID 170259294) has the molecular formula C25H25F6N5O2 and a molecular weight of 541.50 g/mol. Its IUPAC name is 8-methoxy-2-(2,2,2-trifluoroethyl)-6-[6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrazolo[1,5-a]pyridin-3-yl]-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name8-methoxy-2-(2,2,2-trifluoroethyl)-6-[6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrazolo[1,5-a]pyridin-3-yl]-3,4-dihydroisoquinolin-1-one
PubChem CID170259294
Molecular FormulaC25H25F6N5O2
Molecular Weight541.50 g/mol
Exact Mass541.19
IUPAC Name8-methoxy-2-(2,2,2-trifluoroethyl)-6-[6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrazolo[1,5-a]pyridin-3-yl]-3,4-dihydroisoquinolin-1-one
SMILESCOc1cc(-c2cnn3cc(N4CCN(CC(F)(F)F)CC4)ccc23)cc2c1C(=O)N(CC(F)(F)F)CC2
InChIInChI=1S/C25H25F6N5O2/c1-38-21-11-17(10-16-4-5-35(15-25(29,30)31)23(37)22(16)21)19-12-32-36-13-18(2-3-20(19)36)34-8-6-33(7-9-34)14-24(26,27)28/h2-3,10-13H,4-9,14-15H2,1H3
InChIKeyDZJHCXPONRCUJY-UHFFFAOYSA-N
XLogP4.25
TPSA53.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.50
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 8-methoxy-2-(2,2,2-trifluoroethyl)-6-[6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrazolo[1,5-a]pyridin-3-yl]-3,4-dihydroisoquinolin-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-methoxy-2-(2,2,2-trifluoroethyl)-6-[6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrazolo[1,5-a]pyridin-3-yl]-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 8-methoxy-2-(2,2,2-trifluoroethyl)-6-[6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrazolo[1,5-a]pyridin-3-yl]-3,4-dihydroisoquinolin-1-one (CID 170259294) is 8-methoxy-2-(2,2,2-trifluoroethyl)-6-[6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrazolo[1,5-a]pyridin-3-yl]-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 8-methoxy-2-(2,2,2-trifluoroethyl)-6-[6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrazolo[1,5-a]pyridin-3-yl]-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 8-methoxy-2-(2,2,2-trifluoroethyl)-6-[6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrazolo[1,5-a]pyridin-3-yl]-3,4-dihydroisoquinolin-1-one is COc1cc(-c2cnn3cc(N4CCN(CC(F)(F)F)CC4)ccc23)cc2c1C(=O)N(CC(F)(F)F)CC2.
What is the InChIKey of 8-methoxy-2-(2,2,2-trifluoroethyl)-6-[6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrazolo[1,5-a]pyridin-3-yl]-3,4-dihydroisoquinolin-1-one?
The InChIKey is DZJHCXPONRCUJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F6N5O2/c1-38-21-11-17(10-16-4-5-35(15-25(29,30)31)23(37)22(16)21)19-12-32-36-13-18(2-3-20(19)36)34-8-6-33(7-9-34)14-24(26,27)28/h2-3,10-13H,4-9,14-15H2,1H3.
What are the key properties of 8-methoxy-2-(2,2,2-trifluoroethyl)-6-[6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrazolo[1,5-a]pyridin-3-yl]-3,4-dihydroisoquinolin-1-one?
8-methoxy-2-(2,2,2-trifluoroethyl)-6-[6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrazolo[1,5-a]pyridin-3-yl]-3,4-dihydroisoquinolin-1-one has a molecular weight of 541.50 g/mol, XLogP of 4.25, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methoxy-2-(2,2,2-trifluoroethyl)-6-[6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrazolo[1,5-a]pyridin-3-yl]-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 170259294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).