6-[2-[[5-chloro-2-(triazol-2-yl)benzoyl]-methylamino]butylamino]pyridine-3-carboxylic acid

C20H21ClN6O3 — CID 118917724

IUPAC6-[2-[[5-chloro-2-(triazol-2-yl)benzoyl]-methylamino]butylamino]pyridine-3-carboxylic acid
SMILESCCC(CNc1ccc(C(=O)O)cn1)N(C)C(=O)c1cc(Cl)ccc1-n1nccn1
InChIInChI=1S/C20H21ClN6O3/c1-3-15(12-23-18-7-4-13(11-22-18)20(29)30)26(2)19(28)16-10-14(21)5-6-17(16)27-24-8-9-25-27/h4-11,15H,3,12H2,1-2H3,(H,22,23)(H,29,30)
InChIKeyXIZBAINIYDISFR-UHFFFAOYSA-N
MW428.88 g/mol
LogP2.98
Rot. Bonds8

About 6-[2-[[5-chloro-2-(triazol-2-yl)benzoyl]-methylamino]butylamino]pyridine-3-carboxylic acid

6-[2-[[5-chloro-2-(triazol-2-yl)benzoyl]-methylamino]butylamino]pyridine-3-carboxylic acid (PubChem CID 118917724) has the molecular formula C20H21ClN6O3 and a molecular weight of 428.88 g/mol. Its IUPAC name is 6-[2-[[5-chloro-2-(triazol-2-yl)benzoyl]-methylamino]butylamino]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[2-[[5-chloro-2-(triazol-2-yl)benzoyl]-methylamino]butylamino]pyridine-3-carboxylic acid
PubChem CID118917724
Molecular FormulaC20H21ClN6O3
Molecular Weight428.88 g/mol
Exact Mass428.14
IUPAC Name6-[2-[[5-chloro-2-(triazol-2-yl)benzoyl]-methylamino]butylamino]pyridine-3-carboxylic acid
SMILESCCC(CNc1ccc(C(=O)O)cn1)N(C)C(=O)c1cc(Cl)ccc1-n1nccn1
InChIInChI=1S/C20H21ClN6O3/c1-3-15(12-23-18-7-4-13(11-22-18)20(29)30)26(2)19(28)16-10-14(21)5-6-17(16)27-24-8-9-25-27/h4-11,15H,3,12H2,1-2H3,(H,22,23)(H,29,30)
InChIKeyXIZBAINIYDISFR-UHFFFAOYSA-N
XLogP2.98
TPSA113.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.88
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[1-[(5-chloro-2-pyridinyl)amino]butan-2-yl]-N,5-dimethyl-2-(triazol-2-yl)benzamide
CID 118917706
5-chloro-N-methyl-2-(triazol-2-yl)-N-[1-[[6-(trifluoromethyl)-3-pyridinyl]amino]butan-2-yl]benzamide
CID 118917698
N-[(2S)-2-[[5-chloro-2-(triazol-2-yl)benzoyl]-methylamino]butyl]pyridine-2-carboxamide
CID 118917734
N-[1-[(5-chloro-2-pyridinyl)amino]butan-2-yl]-N,2-dimethyl-5-(triazol-2-yl)pyrimidine-4-carboxamide
CID 131985588
5-chloro-N-ethyl-2-(triazol-2-yl)-N-[1-[[5-(trifluoromethyl)pyrazin-2-yl]amino]propan-2-yl]benzamide
CID 137473849
N-[1-[(5-chloro-2-pyridinyl)amino]butan-2-yl]-N,5-dimethyl-2-morpholin-4-ylbenzamide
CID 118917725
5-chloro-N-methyl-N-[(3S)-1-quinolin-2-ylpentan-3-yl]-2-(triazol-2-yl)benzamide
CID 157142929
6-(ethylamino)-N-methyl-N-pentan-3-ylpyridine-3-carboxamide
CID 55046782
6-(4-chloro-2-fluoroanilino)pyridine-3-carboxylic acid
CID 54954335
N-[1-[(5-chloro-2-pyridinyl)amino]-4-methylpentan-2-yl]-N-methyl-2-phenylbenzamide
CID 131985638
N-ethyl-5-methyl-2-pyrazol-1-yl-N-[1-[[5-(trifluoromethyl)-2-pyridinyl]amino]butan-2-yl]benzamide
CID 162592429
6-[2-[cyclopropyl(methyl)amino]propylamino]pyridine-3-carboxylic acid
CID 114132746

Frequently Asked Questions

What is the IUPAC name of 6-[2-[[5-chloro-2-(triazol-2-yl)benzoyl]-methylamino]butylamino]pyridine-3-carboxylic acid?
The IUPAC name of 6-[2-[[5-chloro-2-(triazol-2-yl)benzoyl]-methylamino]butylamino]pyridine-3-carboxylic acid (CID 118917724) is 6-[2-[[5-chloro-2-(triazol-2-yl)benzoyl]-methylamino]butylamino]pyridine-3-carboxylic acid.
What is the SMILES notation for 6-[2-[[5-chloro-2-(triazol-2-yl)benzoyl]-methylamino]butylamino]pyridine-3-carboxylic acid?
The canonical SMILES for 6-[2-[[5-chloro-2-(triazol-2-yl)benzoyl]-methylamino]butylamino]pyridine-3-carboxylic acid is CCC(CNc1ccc(C(=O)O)cn1)N(C)C(=O)c1cc(Cl)ccc1-n1nccn1.
What is the InChIKey of 6-[2-[[5-chloro-2-(triazol-2-yl)benzoyl]-methylamino]butylamino]pyridine-3-carboxylic acid?
The InChIKey is XIZBAINIYDISFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN6O3/c1-3-15(12-23-18-7-4-13(11-22-18)20(29)30)26(2)19(28)16-10-14(21)5-6-17(16)27-24-8-9-25-27/h4-11,15H,3,12H2,1-2H3,(H,22,23)(H,29,30).
What are the key properties of 6-[2-[[5-chloro-2-(triazol-2-yl)benzoyl]-methylamino]butylamino]pyridine-3-carboxylic acid?
6-[2-[[5-chloro-2-(triazol-2-yl)benzoyl]-methylamino]butylamino]pyridine-3-carboxylic acid has a molecular weight of 428.88 g/mol, XLogP of 2.98, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[[5-chloro-2-(triazol-2-yl)benzoyl]-methylamino]butylamino]pyridine-3-carboxylic acid is sourced from PubChem (CID 118917724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).