(2S)-2-[[3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carbonyl]amino]hexanoic acid

C17H21ClN4O3 — CID 120614853

IUPAC(2S)-2-[[3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carbonyl]amino]hexanoic acid
SMILESCCCC[C@H](NC(=O)c1nc(-n2nc(C)cc2C)ccc1Cl)C(=O)O
InChIInChI=1S/C17H21ClN4O3/c1-4-5-6-13(17(24)25)19-16(23)15-12(18)7-8-14(20-15)22-11(3)9-10(2)21-22/h7-9,13H,4-6H2,1-3H3,(H,19,23)(H,24,25)/t13-/m0/s1
InChIKeyJXKDTKJJVWSMRH-ZDUSSCGKSA-N
MW364.83 g/mol
LogP2.91
Rot. Bonds7

About (2S)-2-[[3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carbonyl]amino]hexanoic acid

(2S)-2-[[3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carbonyl]amino]hexanoic acid (PubChem CID 120614853) has the molecular formula C17H21ClN4O3 and a molecular weight of 364.83 g/mol. Its IUPAC name is (2S)-2-[[3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carbonyl]amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-[[3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carbonyl]amino]hexanoic acid
PubChem CID120614853
Molecular FormulaC17H21ClN4O3
Molecular Weight364.83 g/mol
Exact Mass364.13
IUPAC Name(2S)-2-[[3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carbonyl]amino]hexanoic acid
SMILESCCCC[C@H](NC(=O)c1nc(-n2nc(C)cc2C)ccc1Cl)C(=O)O
InChIInChI=1S/C17H21ClN4O3/c1-4-5-6-13(17(24)25)19-16(23)15-12(18)7-8-14(20-15)22-11(3)9-10(2)21-22/h7-9,13H,4-6H2,1-3H3,(H,19,23)(H,24,25)/t13-/m0/s1
InChIKeyJXKDTKJJVWSMRH-ZDUSSCGKSA-N
XLogP2.91
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.83
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-chloro-6-(3,5-dimethylpyrazol-1-yl)-N-[3-(methylamino)propyl]pyridine-2-carboxamide
CID 119431879
N-(2-amino-2-ethylbutyl)-3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxamide;hydrochloride
CID 119641830
3-chloro-6-(3,5-dimethylpyrazol-1-yl)-N-[2-(4-fluorophenyl)ethyl]pyridine-2-carboxamide
CID 78785341
3-chloro-6-(3,5-dimethylpyrazol-1-yl)-N-[1-(2-methoxy-5-methylphenyl)ethyl]pyridine-2-carboxamide
CID 78815960
3-chloro-N-[3-(diethylsulfamoyl)-4-methylphenyl]-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxamide
CID 3926647
3-chloro-6-(3,5-dimethylpyrazol-1-yl)-N-morpholin-4-ylpyridine-2-carboxamide
CID 2405934
3-chloro-6-(3,5-dimethylpyrazol-1-yl)-N-[3-(ethylaminomethyl)phenyl]pyridine-2-carboxamide
CID 119438318
N-(2-adamantyl)-3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxamide
CID 112811193
3-chloro-6-(3,5-dimethylpyrazol-1-yl)-N-(2-naphthalen-2-yloxyethyl)pyridine-2-carboxamide
CID 112800686
3-chloro-N-[2-(cycloheptylamino)ethyl]-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxamide
CID 119620338
3-chloro-6-(3,5-dimethylpyrazol-1-yl)-N-[4-(pyridin-4-ylmethyl)phenyl]pyridine-2-carboxamide
CID 112768765
3-chloro-N-[(3,4-dimethoxyphenyl)methyl]-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxamide
CID 55349924

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carbonyl]amino]hexanoic acid?
The IUPAC name of (2S)-2-[[3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carbonyl]amino]hexanoic acid (CID 120614853) is (2S)-2-[[3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carbonyl]amino]hexanoic acid.
What is the SMILES notation for (2S)-2-[[3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carbonyl]amino]hexanoic acid?
The canonical SMILES for (2S)-2-[[3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carbonyl]amino]hexanoic acid is CCCC[C@H](NC(=O)c1nc(-n2nc(C)cc2C)ccc1Cl)C(=O)O.
What is the InChIKey of (2S)-2-[[3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carbonyl]amino]hexanoic acid?
The InChIKey is JXKDTKJJVWSMRH-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H21ClN4O3/c1-4-5-6-13(17(24)25)19-16(23)15-12(18)7-8-14(20-15)22-11(3)9-10(2)21-22/h7-9,13H,4-6H2,1-3H3,(H,19,23)(H,24,25)/t13-/m0/s1.
What are the key properties of (2S)-2-[[3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carbonyl]amino]hexanoic acid?
(2S)-2-[[3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carbonyl]amino]hexanoic acid has a molecular weight of 364.83 g/mol, XLogP of 2.91, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carbonyl]amino]hexanoic acid is sourced from PubChem (CID 120614853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).