3-[8-(difluoromethoxy)-4,4-dimethyl-1-oxo-2,3-dihydroisoquinolin-6-yl]-2-methyl-6-(1-methylpyrazol-4-yl)indazole-4-carbonitrile

C25H22F2N6O2 — CID 172605927

IUPAC3-[8-(difluoromethoxy)-4,4-dimethyl-1-oxo-2,3-dihydroisoquinolin-6-yl]-2-methyl-6-(1-methylpyrazol-4-yl)indazole-4-carbonitrile
SMILESCn1cc(-c2cc(C#N)c3c(-c4cc(OC(F)F)c5c(c4)C(C)(C)CNC5=O)n(C)nc3c2)cn1
InChIInChI=1S/C25H22F2N6O2/c1-25(2)12-29-23(34)21-17(25)6-14(8-19(21)35-24(26)27)22-20-15(9-28)5-13(7-18(20)31-33(22)4)16-10-30-32(3)11-16/h5-8,10-11,24H,12H2,1-4H3,(H,29,34)
InChIKeyHAQUOXCQIUAHIM-UHFFFAOYSA-N
MW476.49 g/mol
LogP4.13
Rot. Bonds4

About 3-[8-(difluoromethoxy)-4,4-dimethyl-1-oxo-2,3-dihydroisoquinolin-6-yl]-2-methyl-6-(1-methylpyrazol-4-yl)indazole-4-carbonitrile

3-[8-(difluoromethoxy)-4,4-dimethyl-1-oxo-2,3-dihydroisoquinolin-6-yl]-2-methyl-6-(1-methylpyrazol-4-yl)indazole-4-carbonitrile (PubChem CID 172605927) has the molecular formula C25H22F2N6O2 and a molecular weight of 476.49 g/mol. Its IUPAC name is 3-[8-(difluoromethoxy)-4,4-dimethyl-1-oxo-2,3-dihydroisoquinolin-6-yl]-2-methyl-6-(1-methylpyrazol-4-yl)indazole-4-carbonitrile.

Molecular Properties

Compound Name3-[8-(difluoromethoxy)-4,4-dimethyl-1-oxo-2,3-dihydroisoquinolin-6-yl]-2-methyl-6-(1-methylpyrazol-4-yl)indazole-4-carbonitrile
PubChem CID172605927
Molecular FormulaC25H22F2N6O2
Molecular Weight476.49 g/mol
Exact Mass476.18
IUPAC Name3-[8-(difluoromethoxy)-4,4-dimethyl-1-oxo-2,3-dihydroisoquinolin-6-yl]-2-methyl-6-(1-methylpyrazol-4-yl)indazole-4-carbonitrile
SMILESCn1cc(-c2cc(C#N)c3c(-c4cc(OC(F)F)c5c(c4)C(C)(C)CNC5=O)n(C)nc3c2)cn1
InChIInChI=1S/C25H22F2N6O2/c1-25(2)12-29-23(34)21-17(25)6-14(8-19(21)35-24(26)27)22-20-15(9-28)5-13(7-18(20)31-33(22)4)16-10-30-32(3)11-16/h5-8,10-11,24H,12H2,1-4H3,(H,29,34)
InChIKeyHAQUOXCQIUAHIM-UHFFFAOYSA-N
XLogP4.13
TPSA97.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.49
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[8-(difluoromethoxy)-4,4-dimethyl-1-oxo-2,3-dihydroisoquinolin-6-yl]-2-methyl-6-(1-methylpyrazol-4-yl)indazole-4-carbonitrile with MolForge

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Related Compounds

US20260062387, Comparative Example 8
CID 166520790
US20260062387, Example 111
CID 172605928
US20260062387, Example 113
CID 172605929
US20260062387, Example 73
CID 172605932
US20260062387, Example 119
CID 172605934
US20260062387, Example 12
CID 172605935
US20260062387, Example 58
CID 172605937
US20260062387, Example 33
CID 172605938
US20260062387, Example 172
CID 172605943
US20260062387, Example 114
CID 172605944
US20260062387, Example 84
CID 172605948
US20260062387, Example 55
CID 172605949

Frequently Asked Questions

What is the IUPAC name of 3-[8-(difluoromethoxy)-4,4-dimethyl-1-oxo-2,3-dihydroisoquinolin-6-yl]-2-methyl-6-(1-methylpyrazol-4-yl)indazole-4-carbonitrile?
The IUPAC name of 3-[8-(difluoromethoxy)-4,4-dimethyl-1-oxo-2,3-dihydroisoquinolin-6-yl]-2-methyl-6-(1-methylpyrazol-4-yl)indazole-4-carbonitrile (CID 172605927) is 3-[8-(difluoromethoxy)-4,4-dimethyl-1-oxo-2,3-dihydroisoquinolin-6-yl]-2-methyl-6-(1-methylpyrazol-4-yl)indazole-4-carbonitrile.
What is the SMILES notation for 3-[8-(difluoromethoxy)-4,4-dimethyl-1-oxo-2,3-dihydroisoquinolin-6-yl]-2-methyl-6-(1-methylpyrazol-4-yl)indazole-4-carbonitrile?
The canonical SMILES for 3-[8-(difluoromethoxy)-4,4-dimethyl-1-oxo-2,3-dihydroisoquinolin-6-yl]-2-methyl-6-(1-methylpyrazol-4-yl)indazole-4-carbonitrile is Cn1cc(-c2cc(C#N)c3c(-c4cc(OC(F)F)c5c(c4)C(C)(C)CNC5=O)n(C)nc3c2)cn1.
What is the InChIKey of 3-[8-(difluoromethoxy)-4,4-dimethyl-1-oxo-2,3-dihydroisoquinolin-6-yl]-2-methyl-6-(1-methylpyrazol-4-yl)indazole-4-carbonitrile?
The InChIKey is HAQUOXCQIUAHIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F2N6O2/c1-25(2)12-29-23(34)21-17(25)6-14(8-19(21)35-24(26)27)22-20-15(9-28)5-13(7-18(20)31-33(22)4)16-10-30-32(3)11-16/h5-8,10-11,24H,12H2,1-4H3,(H,29,34).
What are the key properties of 3-[8-(difluoromethoxy)-4,4-dimethyl-1-oxo-2,3-dihydroisoquinolin-6-yl]-2-methyl-6-(1-methylpyrazol-4-yl)indazole-4-carbonitrile?
3-[8-(difluoromethoxy)-4,4-dimethyl-1-oxo-2,3-dihydroisoquinolin-6-yl]-2-methyl-6-(1-methylpyrazol-4-yl)indazole-4-carbonitrile has a molecular weight of 476.49 g/mol, XLogP of 4.13, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[8-(difluoromethoxy)-4,4-dimethyl-1-oxo-2,3-dihydroisoquinolin-6-yl]-2-methyl-6-(1-methylpyrazol-4-yl)indazole-4-carbonitrile is sourced from PubChem (CID 172605927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).