3-[(4R)-8-methoxy-4-methyl-1-oxo-3,4-dihydro-2H-isoquinolin-6-yl]-2-methyl-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]indazole-4-carbonitrile

C25H21F3N6O2 — CID 172606003

IUPAC3-[(4R)-8-methoxy-4-methyl-1-oxo-3,4-dihydro-2H-isoquinolin-6-yl]-2-methyl-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]indazole-4-carbonitrile
SMILESCOc1cc(-c2c3c(C#N)cc(-c4cnn(CC(F)(F)F)c4)cc3nn2C)cc2c1C(=O)NC[C@@H]2C
InChIInChI=1S/C25H21F3N6O2/c1-13-9-30-24(35)22-18(13)5-15(7-20(22)36-3)23-21-16(8-29)4-14(6-19(21)32-33(23)2)17-10-31-34(11-17)12-25(26,27)28/h4-7,10-11,13H,9,12H2,1-3H3,(H,30,35)/t13-/m0/s1
InChIKeyPCHYAPPWSRLYGF-ZDUSSCGKSA-N
MW494.48 g/mol
LogP4.39
Rot. Bonds4

About 3-[(4R)-8-methoxy-4-methyl-1-oxo-3,4-dihydro-2H-isoquinolin-6-yl]-2-methyl-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]indazole-4-carbonitrile

3-[(4R)-8-methoxy-4-methyl-1-oxo-3,4-dihydro-2H-isoquinolin-6-yl]-2-methyl-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]indazole-4-carbonitrile (PubChem CID 172606003) has the molecular formula C25H21F3N6O2 and a molecular weight of 494.48 g/mol. Its IUPAC name is 3-[(4R)-8-methoxy-4-methyl-1-oxo-3,4-dihydro-2H-isoquinolin-6-yl]-2-methyl-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]indazole-4-carbonitrile.

Molecular Properties

Compound Name3-[(4R)-8-methoxy-4-methyl-1-oxo-3,4-dihydro-2H-isoquinolin-6-yl]-2-methyl-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]indazole-4-carbonitrile
PubChem CID172606003
Molecular FormulaC25H21F3N6O2
Molecular Weight494.48 g/mol
Exact Mass494.17
IUPAC Name3-[(4R)-8-methoxy-4-methyl-1-oxo-3,4-dihydro-2H-isoquinolin-6-yl]-2-methyl-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]indazole-4-carbonitrile
SMILESCOc1cc(-c2c3c(C#N)cc(-c4cnn(CC(F)(F)F)c4)cc3nn2C)cc2c1C(=O)NC[C@@H]2C
InChIInChI=1S/C25H21F3N6O2/c1-13-9-30-24(35)22-18(13)5-15(7-20(22)36-3)23-21-16(8-29)4-14(6-19(21)32-33(23)2)17-10-31-34(11-17)12-25(26,27)28/h4-7,10-11,13H,9,12H2,1-3H3,(H,30,35)/t13-/m0/s1
InChIKeyPCHYAPPWSRLYGF-ZDUSSCGKSA-N
XLogP4.39
TPSA97.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.48
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[(4R)-8-methoxy-4-methyl-1-oxo-3,4-dihydro-2H-isoquinolin-6-yl]-2-methyl-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]indazole-4-carbonitrile?
The IUPAC name of 3-[(4R)-8-methoxy-4-methyl-1-oxo-3,4-dihydro-2H-isoquinolin-6-yl]-2-methyl-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]indazole-4-carbonitrile (CID 172606003) is 3-[(4R)-8-methoxy-4-methyl-1-oxo-3,4-dihydro-2H-isoquinolin-6-yl]-2-methyl-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]indazole-4-carbonitrile.
What is the SMILES notation for 3-[(4R)-8-methoxy-4-methyl-1-oxo-3,4-dihydro-2H-isoquinolin-6-yl]-2-methyl-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]indazole-4-carbonitrile?
The canonical SMILES for 3-[(4R)-8-methoxy-4-methyl-1-oxo-3,4-dihydro-2H-isoquinolin-6-yl]-2-methyl-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]indazole-4-carbonitrile is COc1cc(-c2c3c(C#N)cc(-c4cnn(CC(F)(F)F)c4)cc3nn2C)cc2c1C(=O)NC[C@@H]2C.
What is the InChIKey of 3-[(4R)-8-methoxy-4-methyl-1-oxo-3,4-dihydro-2H-isoquinolin-6-yl]-2-methyl-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]indazole-4-carbonitrile?
The InChIKey is PCHYAPPWSRLYGF-ZDUSSCGKSA-N. The full InChI is InChI=1S/C25H21F3N6O2/c1-13-9-30-24(35)22-18(13)5-15(7-20(22)36-3)23-21-16(8-29)4-14(6-19(21)32-33(23)2)17-10-31-34(11-17)12-25(26,27)28/h4-7,10-11,13H,9,12H2,1-3H3,(H,30,35)/t13-/m0/s1.
What are the key properties of 3-[(4R)-8-methoxy-4-methyl-1-oxo-3,4-dihydro-2H-isoquinolin-6-yl]-2-methyl-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]indazole-4-carbonitrile?
3-[(4R)-8-methoxy-4-methyl-1-oxo-3,4-dihydro-2H-isoquinolin-6-yl]-2-methyl-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]indazole-4-carbonitrile has a molecular weight of 494.48 g/mol, XLogP of 4.39, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4R)-8-methoxy-4-methyl-1-oxo-3,4-dihydro-2H-isoquinolin-6-yl]-2-methyl-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]indazole-4-carbonitrile is sourced from PubChem (CID 172606003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).