5-[1-(2,2-difluoro-3-hydroxy-3-methylbutyl)pyrazol-4-yl]-6-quinolin-7-ylpyridine-2-carbonitrile

C23H19F2N5O — CID 151465416

IUPAC5-[1-(2,2-difluoro-3-hydroxy-3-methylbutyl)pyrazol-4-yl]-6-quinolin-7-ylpyridine-2-carbonitrile
SMILESCC(C)(O)C(F)(F)Cn1cc(-c2ccc(C#N)nc2-c2ccc3cccnc3c2)cn1
InChIInChI=1S/C23H19F2N5O/c1-22(2,31)23(24,25)14-30-13-17(12-28-30)19-8-7-18(11-26)29-21(19)16-6-5-15-4-3-9-27-20(15)10-16/h3-10,12-13,31H,14H2,1-2H3
InChIKeyPJIMVQNPXRJXIX-UHFFFAOYSA-N
MW419.44 g/mol
LogP4.44
Rot. Bonds5

About 5-[1-(2,2-difluoro-3-hydroxy-3-methylbutyl)pyrazol-4-yl]-6-quinolin-7-ylpyridine-2-carbonitrile

5-[1-(2,2-difluoro-3-hydroxy-3-methylbutyl)pyrazol-4-yl]-6-quinolin-7-ylpyridine-2-carbonitrile (PubChem CID 151465416) has the molecular formula C23H19F2N5O and a molecular weight of 419.44 g/mol. Its IUPAC name is 5-[1-(2,2-difluoro-3-hydroxy-3-methylbutyl)pyrazol-4-yl]-6-quinolin-7-ylpyridine-2-carbonitrile.

Molecular Properties

Compound Name5-[1-(2,2-difluoro-3-hydroxy-3-methylbutyl)pyrazol-4-yl]-6-quinolin-7-ylpyridine-2-carbonitrile
PubChem CID151465416
Molecular FormulaC23H19F2N5O
Molecular Weight419.44 g/mol
Exact Mass419.16
IUPAC Name5-[1-(2,2-difluoro-3-hydroxy-3-methylbutyl)pyrazol-4-yl]-6-quinolin-7-ylpyridine-2-carbonitrile
SMILESCC(C)(O)C(F)(F)Cn1cc(-c2ccc(C#N)nc2-c2ccc3cccnc3c2)cn1
InChIInChI=1S/C23H19F2N5O/c1-22(2,31)23(24,25)14-30-13-17(12-28-30)19-8-7-18(11-26)29-21(19)16-6-5-15-4-3-9-27-20(15)10-16/h3-10,12-13,31H,14H2,1-2H3
InChIKeyPJIMVQNPXRJXIX-UHFFFAOYSA-N
XLogP4.44
TPSA87.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.44
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3,3-difluoro-4-[4-(6-isocyano-2-quinolin-7-yl-3-pyridinyl)pyrazol-1-yl]-2-methylbutan-2-ol
CID 162502564
6-quinolin-7-yl-5-[1-(spiro[2.2]pentan-2-ylmethyl)pyrazol-4-yl]pyridine-2-carbonitrile
CID 151401083
5-[1-(2,2-dimethylpropyl)pyrazol-4-yl]-6-(2-methylbenzotriazol-5-yl)pyridine-2-carbonitrile
CID 137373863
6-(2H-benzotriazol-5-yl)-5-[1-(2,2-dimethylpropyl)pyrazol-4-yl]pyridine-2-carbonitrile
CID 137371521
6-quinolin-7-yl-5-[2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-oxazol-5-yl]pyridine-2-carbonitrile
CID 137388784
7-[3-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-2-pyridinyl]quinoline
CID 137374115
5-[2-(2-methylpropyl)-1,3-oxazol-5-yl]-6-quinolin-7-ylpyridine-2-carbonitrile
CID 137373540
7-[6-isocyano-3-[1-(2-methylpropyl)pyrazol-4-yl]-2-pyridinyl]quinoline
CID 162502519
5-[1-(2,2-dimethylpropyl)pyrazol-4-yl]-6-(2-methylpyrazolo[1,5-a]pyridin-6-yl)pyridine-2-carbonitrile
CID 137374338
5-[1-[[1-(1,1-difluoroethyl)cyclopropyl]methyl]pyrazol-4-yl]-6-(1,2-dimethylbenzimidazol-5-yl)pyridine-2-carbonitrile
CID 137390006
6-(3-chloroquinolin-7-yl)-5-[1-[(1-methylcyclopentyl)methyl]pyrazol-4-yl]pyridine-2-carbonitrile
CID 137374153
6-(2-methylimidazo[1,2-a]pyridin-7-yl)-5-[1-(4,4,4-trifluoro-2,2-dimethylbutyl)pyrazol-4-yl]pyridine-2-carbonitrile
CID 137373960

Frequently Asked Questions

What is the IUPAC name of 5-[1-(2,2-difluoro-3-hydroxy-3-methylbutyl)pyrazol-4-yl]-6-quinolin-7-ylpyridine-2-carbonitrile?
The IUPAC name of 5-[1-(2,2-difluoro-3-hydroxy-3-methylbutyl)pyrazol-4-yl]-6-quinolin-7-ylpyridine-2-carbonitrile (CID 151465416) is 5-[1-(2,2-difluoro-3-hydroxy-3-methylbutyl)pyrazol-4-yl]-6-quinolin-7-ylpyridine-2-carbonitrile.
What is the SMILES notation for 5-[1-(2,2-difluoro-3-hydroxy-3-methylbutyl)pyrazol-4-yl]-6-quinolin-7-ylpyridine-2-carbonitrile?
The canonical SMILES for 5-[1-(2,2-difluoro-3-hydroxy-3-methylbutyl)pyrazol-4-yl]-6-quinolin-7-ylpyridine-2-carbonitrile is CC(C)(O)C(F)(F)Cn1cc(-c2ccc(C#N)nc2-c2ccc3cccnc3c2)cn1.
What is the InChIKey of 5-[1-(2,2-difluoro-3-hydroxy-3-methylbutyl)pyrazol-4-yl]-6-quinolin-7-ylpyridine-2-carbonitrile?
The InChIKey is PJIMVQNPXRJXIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F2N5O/c1-22(2,31)23(24,25)14-30-13-17(12-28-30)19-8-7-18(11-26)29-21(19)16-6-5-15-4-3-9-27-20(15)10-16/h3-10,12-13,31H,14H2,1-2H3.
What are the key properties of 5-[1-(2,2-difluoro-3-hydroxy-3-methylbutyl)pyrazol-4-yl]-6-quinolin-7-ylpyridine-2-carbonitrile?
5-[1-(2,2-difluoro-3-hydroxy-3-methylbutyl)pyrazol-4-yl]-6-quinolin-7-ylpyridine-2-carbonitrile has a molecular weight of 419.44 g/mol, XLogP of 4.44, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(2,2-difluoro-3-hydroxy-3-methylbutyl)pyrazol-4-yl]-6-quinolin-7-ylpyridine-2-carbonitrile is sourced from PubChem (CID 151465416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).