1-[1-cyclohexyl-3-[3-[3-(difluoromethyl)pyrrolidin-1-yl]isoquinolin-8-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone

C28H33F2N5O — CID 145409241

IUPAC1-[1-cyclohexyl-3-[3-[3-(difluoromethyl)pyrrolidin-1-yl]isoquinolin-8-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
SMILESCC(=O)N1CCc2c(c(-c3cccc4cc(N5CCC(C(F)F)C5)ncc34)nn2C2CCCCC2)C1
InChIInChI=1S/C28H33F2N5O/c1-18(36)33-13-11-25-24(17-33)27(32-35(25)21-7-3-2-4-8-21)22-9-5-6-19-14-26(31-15-23(19)22)34-12-10-20(16-34)28(29)30/h5-6,9,14-15,20-21,28H,2-4,7-8,10-13,16-17H2,1H3
InChIKeyXIAZQASZKRCXKP-UHFFFAOYSA-N
MW493.60 g/mol
LogP5.60
Rot. Bonds4

About 1-[1-cyclohexyl-3-[3-[3-(difluoromethyl)pyrrolidin-1-yl]isoquinolin-8-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone

1-[1-cyclohexyl-3-[3-[3-(difluoromethyl)pyrrolidin-1-yl]isoquinolin-8-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone (PubChem CID 145409241) has the molecular formula C28H33F2N5O and a molecular weight of 493.60 g/mol. Its IUPAC name is 1-[1-cyclohexyl-3-[3-[3-(difluoromethyl)pyrrolidin-1-yl]isoquinolin-8-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone.

Molecular Properties

Compound Name1-[1-cyclohexyl-3-[3-[3-(difluoromethyl)pyrrolidin-1-yl]isoquinolin-8-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
PubChem CID145409241
Molecular FormulaC28H33F2N5O
Molecular Weight493.60 g/mol
Exact Mass493.27
IUPAC Name1-[1-cyclohexyl-3-[3-[3-(difluoromethyl)pyrrolidin-1-yl]isoquinolin-8-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
SMILESCC(=O)N1CCc2c(c(-c3cccc4cc(N5CCC(C(F)F)C5)ncc34)nn2C2CCCCC2)C1
InChIInChI=1S/C28H33F2N5O/c1-18(36)33-13-11-25-24(17-33)27(32-35(25)21-7-3-2-4-8-21)22-9-5-6-19-14-26(31-15-23(19)22)34-12-10-20(16-34)28(29)30/h5-6,9,14-15,20-21,28H,2-4,7-8,10-13,16-17H2,1H3
InChIKeyXIAZQASZKRCXKP-UHFFFAOYSA-N
XLogP5.60
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.60
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[1-cyclohexyl-3-[3-[3-(difluoromethyl)pyrrolidin-1-yl]isoquinolin-8-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone with MolForge

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Related Compounds

2,3-Dihydro-1-(5-methyl-1-phenylpyrazol4-yl carbonyl)-8-(4methylpiperazin-1-yl)pyrrolo[3,2-g]isoquinoline
CID 9955522
CID 121373316
CID 121373316
2-{[7-(Difluoromethyl)-5-methylpyrazolo[1,5-a]pyrimidin-3-yl]carbonyl}-1,2,3,4-tetrahydroisoquinoline
CID 975205
(7-(Difluoromethyl)-5-phenylpyrazolo[1,5-a]pyrimidin-3-yl)(3,4-dihydroisoquinolin-2(1H)-yl)methanone
CID 1093949
1-(propan-2-yl)-3-({3-[3-(trifluoromethyl)phenyl]isoquinolin-8-yl}ethynyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 132275094
(R)-2-(5-methyl-1-(6-methyl-4-(trifluoromethyl)pyridin-2-yl)-1H-pyrazol-4-yl)-6-(2-(2-methylpyrrolidin-1-yl)ethyl)quinoline
CID 11554762
1-(1-Methyl-5-trifluoromethylpyrazol-4-carbonyl)-2,3-dihydro-8-(4-methylpiperazin-1-yl)pyrrolo[3,2-g]isoquinoline
CID 17947861
1-(4-(4-amino-3-(naphthalen-1-ylmethyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl)ethanone
CID 53345365
1-(4-((4-amino-3-(naphthalen-1-ylmethyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl)methyl)piperidin-1-yl)ethanone
CID 53345471
1-(4-(2-(4-amino-3-(naphthalen-1-ylmethyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl)ethyl)piperidin-1-yl)ethanone
CID 53345474
1-[(1R,5S)-6-[5-[6-amino-5-(trifluoromethyl)pyridin-3-yl]-2-propan-2-ylpyrazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]ethanone
CID 90292697
1-(8-(4-(1-Methyl-1H-pyrazol-4-yl)phenyl)-1,6-naphthyridin-2-yl)pyrrolidin-2-one
CID 118660560

Frequently Asked Questions

What is the IUPAC name of 1-[1-cyclohexyl-3-[3-[3-(difluoromethyl)pyrrolidin-1-yl]isoquinolin-8-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?
The IUPAC name of 1-[1-cyclohexyl-3-[3-[3-(difluoromethyl)pyrrolidin-1-yl]isoquinolin-8-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone (CID 145409241) is 1-[1-cyclohexyl-3-[3-[3-(difluoromethyl)pyrrolidin-1-yl]isoquinolin-8-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone.
What is the SMILES notation for 1-[1-cyclohexyl-3-[3-[3-(difluoromethyl)pyrrolidin-1-yl]isoquinolin-8-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?
The canonical SMILES for 1-[1-cyclohexyl-3-[3-[3-(difluoromethyl)pyrrolidin-1-yl]isoquinolin-8-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone is CC(=O)N1CCc2c(c(-c3cccc4cc(N5CCC(C(F)F)C5)ncc34)nn2C2CCCCC2)C1.
What is the InChIKey of 1-[1-cyclohexyl-3-[3-[3-(difluoromethyl)pyrrolidin-1-yl]isoquinolin-8-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?
The InChIKey is XIAZQASZKRCXKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33F2N5O/c1-18(36)33-13-11-25-24(17-33)27(32-35(25)21-7-3-2-4-8-21)22-9-5-6-19-14-26(31-15-23(19)22)34-12-10-20(16-34)28(29)30/h5-6,9,14-15,20-21,28H,2-4,7-8,10-13,16-17H2,1H3.
What are the key properties of 1-[1-cyclohexyl-3-[3-[3-(difluoromethyl)pyrrolidin-1-yl]isoquinolin-8-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?
1-[1-cyclohexyl-3-[3-[3-(difluoromethyl)pyrrolidin-1-yl]isoquinolin-8-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone has a molecular weight of 493.60 g/mol, XLogP of 5.60, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-cyclohexyl-3-[3-[3-(difluoromethyl)pyrrolidin-1-yl]isoquinolin-8-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone is sourced from PubChem (CID 145409241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).