2-chloro-6-[4-[1-methyl-6-oxo-4-[6-(propan-2-ylamino)-3-pyridinyl]-3-pyridinyl]pyrazol-1-yl]benzonitrile

C24H21ClN6O — CID 135355142

IUPAC2-chloro-6-[4-[1-methyl-6-oxo-4-[6-(propan-2-ylamino)-3-pyridinyl]-3-pyridinyl]pyrazol-1-yl]benzonitrile
SMILESCC(C)Nc1ccc(-c2cc(=O)n(C)cc2-c2cnn(-c3cccc(Cl)c3C#N)c2)cn1
InChIInChI=1S/C24H21ClN6O/c1-15(2)29-23-8-7-16(11-27-23)18-9-24(32)30(3)14-20(18)17-12-28-31(13-17)22-6-4-5-21(25)19(22)10-26/h4-9,11-15H,1-3H3,(H,27,29)
InChIKeyNMHZRNWYVZAGLC-UHFFFAOYSA-N
MW444.93 g/mol
LogP4.65
Rot. Bonds5

About 2-chloro-6-[4-[1-methyl-6-oxo-4-[6-(propan-2-ylamino)-3-pyridinyl]-3-pyridinyl]pyrazol-1-yl]benzonitrile

2-chloro-6-[4-[1-methyl-6-oxo-4-[6-(propan-2-ylamino)-3-pyridinyl]-3-pyridinyl]pyrazol-1-yl]benzonitrile (PubChem CID 135355142) has the molecular formula C24H21ClN6O and a molecular weight of 444.93 g/mol. Its IUPAC name is 2-chloro-6-[4-[1-methyl-6-oxo-4-[6-(propan-2-ylamino)-3-pyridinyl]-3-pyridinyl]pyrazol-1-yl]benzonitrile.

Molecular Properties

Compound Name2-chloro-6-[4-[1-methyl-6-oxo-4-[6-(propan-2-ylamino)-3-pyridinyl]-3-pyridinyl]pyrazol-1-yl]benzonitrile
PubChem CID135355142
Molecular FormulaC24H21ClN6O
Molecular Weight444.93 g/mol
Exact Mass444.15
IUPAC Name2-chloro-6-[4-[1-methyl-6-oxo-4-[6-(propan-2-ylamino)-3-pyridinyl]-3-pyridinyl]pyrazol-1-yl]benzonitrile
SMILESCC(C)Nc1ccc(-c2cc(=O)n(C)cc2-c2cnn(-c3cccc(Cl)c3C#N)c2)cn1
InChIInChI=1S/C24H21ClN6O/c1-15(2)29-23-8-7-16(11-27-23)18-9-24(32)30(3)14-20(18)17-12-28-31(13-17)22-6-4-5-21(25)19(22)10-26/h4-9,11-15H,1-3H3,(H,27,29)
InChIKeyNMHZRNWYVZAGLC-UHFFFAOYSA-N
XLogP4.65
TPSA88.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.93
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

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Related Compounds

N-{2-[3-chloro-5-(3-methyl-6-{[(1S)-1-phenylethyl]amino}-1H-pyrazolo[4,3-c]pyridin-1-yl)phenyl]phenyl}acetamide
CID 25093264
US11161839, Example 10l
CID 135385889
1-[4-[(5-Cyano-2-pyridinyl)amino]cyclohexyl]-3-ethyl-1-[4-(1-methylpyrazol-4-yl)phenyl]urea
CID 145950620
N-[4-[(5-cyano-2-pyridinyl)amino]cyclohexyl]-N-[4-(1-methylpyrazol-4-yl)phenyl]acetamide
CID 145953848
2-[1-(3-chloro-4-cyanophenyl)pyrazol-3-yl]-N-(5-fluoro-2-pyridinyl)acetamide
CID 168277679
1-[4-[(2-Chlorophenyl)methylamino]-1-(cyanomethyl)cyclohexyl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide
CID 89473484
1-[4-(3-Chloroanilino)-1-(cyanomethyl)cyclohexyl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide
CID 89473696
2-chloro-4-[1-[(2S)-2-(quinolin-2-ylamino)propyl]pyrazol-3-yl]benzonitrile
CID 155514533
N-[(2-chloro-4-fluorophenyl)methyl]-2-[1-(5-cyano-2-pyridinyl)-3,5-dimethylpyrazol-4-yl]acetamide
CID 25106835
3-[(2-chloro-4-pyridinyl)amino]-1-[(1S,2S)-2-cyanocyclohexyl]pyrazole-4-carboxamide
CID 89471033
US10617680, Example 351
CID 135355298
US10617680, Example 347
CID 135355302

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-[4-[1-methyl-6-oxo-4-[6-(propan-2-ylamino)-3-pyridinyl]-3-pyridinyl]pyrazol-1-yl]benzonitrile?
The IUPAC name of 2-chloro-6-[4-[1-methyl-6-oxo-4-[6-(propan-2-ylamino)-3-pyridinyl]-3-pyridinyl]pyrazol-1-yl]benzonitrile (CID 135355142) is 2-chloro-6-[4-[1-methyl-6-oxo-4-[6-(propan-2-ylamino)-3-pyridinyl]-3-pyridinyl]pyrazol-1-yl]benzonitrile.
What is the SMILES notation for 2-chloro-6-[4-[1-methyl-6-oxo-4-[6-(propan-2-ylamino)-3-pyridinyl]-3-pyridinyl]pyrazol-1-yl]benzonitrile?
The canonical SMILES for 2-chloro-6-[4-[1-methyl-6-oxo-4-[6-(propan-2-ylamino)-3-pyridinyl]-3-pyridinyl]pyrazol-1-yl]benzonitrile is CC(C)Nc1ccc(-c2cc(=O)n(C)cc2-c2cnn(-c3cccc(Cl)c3C#N)c2)cn1.
What is the InChIKey of 2-chloro-6-[4-[1-methyl-6-oxo-4-[6-(propan-2-ylamino)-3-pyridinyl]-3-pyridinyl]pyrazol-1-yl]benzonitrile?
The InChIKey is NMHZRNWYVZAGLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClN6O/c1-15(2)29-23-8-7-16(11-27-23)18-9-24(32)30(3)14-20(18)17-12-28-31(13-17)22-6-4-5-21(25)19(22)10-26/h4-9,11-15H,1-3H3,(H,27,29).
What are the key properties of 2-chloro-6-[4-[1-methyl-6-oxo-4-[6-(propan-2-ylamino)-3-pyridinyl]-3-pyridinyl]pyrazol-1-yl]benzonitrile?
2-chloro-6-[4-[1-methyl-6-oxo-4-[6-(propan-2-ylamino)-3-pyridinyl]-3-pyridinyl]pyrazol-1-yl]benzonitrile has a molecular weight of 444.93 g/mol, XLogP of 4.65, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-[4-[1-methyl-6-oxo-4-[6-(propan-2-ylamino)-3-pyridinyl]-3-pyridinyl]pyrazol-1-yl]benzonitrile is sourced from PubChem (CID 135355142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).