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

C24H20F2N6O2 — CID 172606090

IUPAC3-[(4R)-8-(difluoromethoxy)-4-methyl-1-oxo-3,4-dihydro-2H-isoquinolin-6-yl]-2-methyl-6-(1-methylpyrazol-4-yl)indazole-4-carbonitrile
SMILESC[C@H]1CNC(=O)c2c(OC(F)F)cc(-c3c4c(C#N)cc(-c5cnn(C)c5)cc4nn3C)cc21
InChIInChI=1S/C24H20F2N6O2/c1-12-9-28-23(33)21-17(12)5-14(7-19(21)34-24(25)26)22-20-15(8-27)4-13(6-18(20)30-32(22)3)16-10-29-31(2)11-16/h4-7,10-12,24H,9H2,1-3H3,(H,28,33)/t12-/m0/s1
InChIKeyFRXBRMCXQLCEQI-LBPRGKRZSA-N
MW462.46 g/mol
LogP3.96
Rot. Bonds4

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

3-[(4R)-8-(difluoromethoxy)-4-methyl-1-oxo-3,4-dihydro-2H-isoquinolin-6-yl]-2-methyl-6-(1-methylpyrazol-4-yl)indazole-4-carbonitrile (PubChem CID 172606090) has the molecular formula C24H20F2N6O2 and a molecular weight of 462.46 g/mol. Its IUPAC name is 3-[(4R)-8-(difluoromethoxy)-4-methyl-1-oxo-3,4-dihydro-2H-isoquinolin-6-yl]-2-methyl-6-(1-methylpyrazol-4-yl)indazole-4-carbonitrile.

Molecular Properties

Compound Name3-[(4R)-8-(difluoromethoxy)-4-methyl-1-oxo-3,4-dihydro-2H-isoquinolin-6-yl]-2-methyl-6-(1-methylpyrazol-4-yl)indazole-4-carbonitrile
PubChem CID172606090
Molecular FormulaC24H20F2N6O2
Molecular Weight462.46 g/mol
Exact Mass462.16
IUPAC Name3-[(4R)-8-(difluoromethoxy)-4-methyl-1-oxo-3,4-dihydro-2H-isoquinolin-6-yl]-2-methyl-6-(1-methylpyrazol-4-yl)indazole-4-carbonitrile
SMILESC[C@H]1CNC(=O)c2c(OC(F)F)cc(-c3c4c(C#N)cc(-c5cnn(C)c5)cc4nn3C)cc21
InChIInChI=1S/C24H20F2N6O2/c1-12-9-28-23(33)21-17(12)5-14(7-19(21)34-24(25)26)22-20-15(8-27)4-13(6-18(20)30-32(22)3)16-10-29-31(2)11-16/h4-7,10-12,24H,9H2,1-3H3,(H,28,33)/t12-/m0/s1
InChIKeyFRXBRMCXQLCEQI-LBPRGKRZSA-N
XLogP3.96
TPSA97.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.46
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[(4R)-8-(difluoromethoxy)-4-methyl-1-oxo-3,4-dihydro-2H-isoquinolin-6-yl]-2-methyl-6-(1-methylpyrazol-4-yl)indazole-4-carbonitrile?
The IUPAC name of 3-[(4R)-8-(difluoromethoxy)-4-methyl-1-oxo-3,4-dihydro-2H-isoquinolin-6-yl]-2-methyl-6-(1-methylpyrazol-4-yl)indazole-4-carbonitrile (CID 172606090) is 3-[(4R)-8-(difluoromethoxy)-4-methyl-1-oxo-3,4-dihydro-2H-isoquinolin-6-yl]-2-methyl-6-(1-methylpyrazol-4-yl)indazole-4-carbonitrile.
What is the SMILES notation for 3-[(4R)-8-(difluoromethoxy)-4-methyl-1-oxo-3,4-dihydro-2H-isoquinolin-6-yl]-2-methyl-6-(1-methylpyrazol-4-yl)indazole-4-carbonitrile?
The canonical SMILES for 3-[(4R)-8-(difluoromethoxy)-4-methyl-1-oxo-3,4-dihydro-2H-isoquinolin-6-yl]-2-methyl-6-(1-methylpyrazol-4-yl)indazole-4-carbonitrile is C[C@H]1CNC(=O)c2c(OC(F)F)cc(-c3c4c(C#N)cc(-c5cnn(C)c5)cc4nn3C)cc21.
What is the InChIKey of 3-[(4R)-8-(difluoromethoxy)-4-methyl-1-oxo-3,4-dihydro-2H-isoquinolin-6-yl]-2-methyl-6-(1-methylpyrazol-4-yl)indazole-4-carbonitrile?
The InChIKey is FRXBRMCXQLCEQI-LBPRGKRZSA-N. The full InChI is InChI=1S/C24H20F2N6O2/c1-12-9-28-23(33)21-17(12)5-14(7-19(21)34-24(25)26)22-20-15(8-27)4-13(6-18(20)30-32(22)3)16-10-29-31(2)11-16/h4-7,10-12,24H,9H2,1-3H3,(H,28,33)/t12-/m0/s1.
What are the key properties of 3-[(4R)-8-(difluoromethoxy)-4-methyl-1-oxo-3,4-dihydro-2H-isoquinolin-6-yl]-2-methyl-6-(1-methylpyrazol-4-yl)indazole-4-carbonitrile?
3-[(4R)-8-(difluoromethoxy)-4-methyl-1-oxo-3,4-dihydro-2H-isoquinolin-6-yl]-2-methyl-6-(1-methylpyrazol-4-yl)indazole-4-carbonitrile has a molecular weight of 462.46 g/mol, XLogP of 3.96, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4R)-8-(difluoromethoxy)-4-methyl-1-oxo-3,4-dihydro-2H-isoquinolin-6-yl]-2-methyl-6-(1-methylpyrazol-4-yl)indazole-4-carbonitrile is sourced from PubChem (CID 172606090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).