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

C25H22F2N6O2 — CID 172606044

IUPAC6-[1-(2,2-difluoroethyl)pyrazol-4-yl]-3-[(4R)-8-methoxy-4-methyl-1-oxo-3,4-dihydro-2H-isoquinolin-6-yl]-2-methylindazole-4-carbonitrile
SMILESCOc1cc(-c2c3c(C#N)cc(-c4cnn(CC(F)F)c4)cc3nn2C)cc2c1C(=O)NC[C@@H]2C
InChIInChI=1S/C25H22F2N6O2/c1-13-9-29-25(34)23-18(13)5-15(7-20(23)35-3)24-22-16(8-28)4-14(6-19(22)31-32(24)2)17-10-30-33(11-17)12-21(26)27/h4-7,10-11,13,21H,9,12H2,1-3H3,(H,29,34)/t13-/m0/s1
InChIKeyJDKRPFJABRGLDD-ZDUSSCGKSA-N
MW476.49 g/mol
LogP4.10
Rot. Bonds5

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

6-[1-(2,2-difluoroethyl)pyrazol-4-yl]-3-[(4R)-8-methoxy-4-methyl-1-oxo-3,4-dihydro-2H-isoquinolin-6-yl]-2-methylindazole-4-carbonitrile (PubChem CID 172606044) has the molecular formula C25H22F2N6O2 and a molecular weight of 476.49 g/mol. Its IUPAC name is 6-[1-(2,2-difluoroethyl)pyrazol-4-yl]-3-[(4R)-8-methoxy-4-methyl-1-oxo-3,4-dihydro-2H-isoquinolin-6-yl]-2-methylindazole-4-carbonitrile.

Molecular Properties

Compound Name6-[1-(2,2-difluoroethyl)pyrazol-4-yl]-3-[(4R)-8-methoxy-4-methyl-1-oxo-3,4-dihydro-2H-isoquinolin-6-yl]-2-methylindazole-4-carbonitrile
PubChem CID172606044
Molecular FormulaC25H22F2N6O2
Molecular Weight476.49 g/mol
Exact Mass476.18
IUPAC Name6-[1-(2,2-difluoroethyl)pyrazol-4-yl]-3-[(4R)-8-methoxy-4-methyl-1-oxo-3,4-dihydro-2H-isoquinolin-6-yl]-2-methylindazole-4-carbonitrile
SMILESCOc1cc(-c2c3c(C#N)cc(-c4cnn(CC(F)F)c4)cc3nn2C)cc2c1C(=O)NC[C@@H]2C
InChIInChI=1S/C25H22F2N6O2/c1-13-9-29-25(34)23-18(13)5-15(7-20(23)35-3)24-22-16(8-28)4-14(6-19(22)31-32(24)2)17-10-30-33(11-17)12-21(26)27/h4-7,10-11,13,21H,9,12H2,1-3H3,(H,29,34)/t13-/m0/s1
InChIKeyJDKRPFJABRGLDD-ZDUSSCGKSA-N
XLogP4.10
TPSA97.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.49
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 6-[1-(2,2-difluoroethyl)pyrazol-4-yl]-3-[(4R)-8-methoxy-4-methyl-1-oxo-3,4-dihydro-2H-isoquinolin-6-yl]-2-methylindazole-4-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[1-(2,2-difluoroethyl)pyrazol-4-yl]-3-[(4R)-8-methoxy-4-methyl-1-oxo-3,4-dihydro-2H-isoquinolin-6-yl]-2-methylindazole-4-carbonitrile?
The IUPAC name of 6-[1-(2,2-difluoroethyl)pyrazol-4-yl]-3-[(4R)-8-methoxy-4-methyl-1-oxo-3,4-dihydro-2H-isoquinolin-6-yl]-2-methylindazole-4-carbonitrile (CID 172606044) is 6-[1-(2,2-difluoroethyl)pyrazol-4-yl]-3-[(4R)-8-methoxy-4-methyl-1-oxo-3,4-dihydro-2H-isoquinolin-6-yl]-2-methylindazole-4-carbonitrile.
What is the SMILES notation for 6-[1-(2,2-difluoroethyl)pyrazol-4-yl]-3-[(4R)-8-methoxy-4-methyl-1-oxo-3,4-dihydro-2H-isoquinolin-6-yl]-2-methylindazole-4-carbonitrile?
The canonical SMILES for 6-[1-(2,2-difluoroethyl)pyrazol-4-yl]-3-[(4R)-8-methoxy-4-methyl-1-oxo-3,4-dihydro-2H-isoquinolin-6-yl]-2-methylindazole-4-carbonitrile is COc1cc(-c2c3c(C#N)cc(-c4cnn(CC(F)F)c4)cc3nn2C)cc2c1C(=O)NC[C@@H]2C.
What is the InChIKey of 6-[1-(2,2-difluoroethyl)pyrazol-4-yl]-3-[(4R)-8-methoxy-4-methyl-1-oxo-3,4-dihydro-2H-isoquinolin-6-yl]-2-methylindazole-4-carbonitrile?
The InChIKey is JDKRPFJABRGLDD-ZDUSSCGKSA-N. The full InChI is InChI=1S/C25H22F2N6O2/c1-13-9-29-25(34)23-18(13)5-15(7-20(23)35-3)24-22-16(8-28)4-14(6-19(22)31-32(24)2)17-10-30-33(11-17)12-21(26)27/h4-7,10-11,13,21H,9,12H2,1-3H3,(H,29,34)/t13-/m0/s1.
What are the key properties of 6-[1-(2,2-difluoroethyl)pyrazol-4-yl]-3-[(4R)-8-methoxy-4-methyl-1-oxo-3,4-dihydro-2H-isoquinolin-6-yl]-2-methylindazole-4-carbonitrile?
6-[1-(2,2-difluoroethyl)pyrazol-4-yl]-3-[(4R)-8-methoxy-4-methyl-1-oxo-3,4-dihydro-2H-isoquinolin-6-yl]-2-methylindazole-4-carbonitrile has a molecular weight of 476.49 g/mol, XLogP of 4.10, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-(2,2-difluoroethyl)pyrazol-4-yl]-3-[(4R)-8-methoxy-4-methyl-1-oxo-3,4-dihydro-2H-isoquinolin-6-yl]-2-methylindazole-4-carbonitrile is sourced from PubChem (CID 172606044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).