5-[1-[2-[(3-pyrrolidin-1-ylcyclobutyl)carbamoyl]phenyl]triazol-4-yl]pyridine-3-carboxylic acid

C23H24N6O3 — CID 167796830

IUPAC5-[1-[2-[(3-pyrrolidin-1-ylcyclobutyl)carbamoyl]phenyl]triazol-4-yl]pyridine-3-carboxylic acid
SMILESO=C(O)c1cncc(-c2cn(-c3ccccc3C(=O)NC3CC(N4CCCC4)C3)nn2)c1
InChIInChI=1S/C23H24N6O3/c30-22(25-17-10-18(11-17)28-7-3-4-8-28)19-5-1-2-6-21(19)29-14-20(26-27-29)15-9-16(23(31)32)13-24-12-15/h1-2,5-6,9,12-14,17-18H,3-4,7-8,10-11H2,(H,25,30)(H,31,32)
InChIKeyKYIINOISYQICQB-UHFFFAOYSA-N
MW432.48 g/mol
LogP2.38
Rot. Bonds6

About 5-[1-[2-[(3-pyrrolidin-1-ylcyclobutyl)carbamoyl]phenyl]triazol-4-yl]pyridine-3-carboxylic acid

5-[1-[2-[(3-pyrrolidin-1-ylcyclobutyl)carbamoyl]phenyl]triazol-4-yl]pyridine-3-carboxylic acid (PubChem CID 167796830) has the molecular formula C23H24N6O3 and a molecular weight of 432.48 g/mol. Its IUPAC name is 5-[1-[2-[(3-pyrrolidin-1-ylcyclobutyl)carbamoyl]phenyl]triazol-4-yl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-[1-[2-[(3-pyrrolidin-1-ylcyclobutyl)carbamoyl]phenyl]triazol-4-yl]pyridine-3-carboxylic acid
PubChem CID167796830
Molecular FormulaC23H24N6O3
Molecular Weight432.48 g/mol
Exact Mass432.19
IUPAC Name5-[1-[2-[(3-pyrrolidin-1-ylcyclobutyl)carbamoyl]phenyl]triazol-4-yl]pyridine-3-carboxylic acid
SMILESO=C(O)c1cncc(-c2cn(-c3ccccc3C(=O)NC3CC(N4CCCC4)C3)nn2)c1
InChIInChI=1S/C23H24N6O3/c30-22(25-17-10-18(11-17)28-7-3-4-8-28)19-5-1-2-6-21(19)29-14-20(26-27-29)15-9-16(23(31)32)13-24-12-15/h1-2,5-6,9,12-14,17-18H,3-4,7-8,10-11H2,(H,25,30)(H,31,32)
InChIKeyKYIINOISYQICQB-UHFFFAOYSA-N
XLogP2.38
TPSA113.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.48
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-(3-pyrrolidin-1-ylcyclobutyl)-2-(1,2,4-triazol-1-yl)benzamide
CID 167921131
3-[(3-pyrrolidin-1-ylcyclobutyl)carbamoyl]benzoic acid
CID 167891040
3-[4-[6-[1-(3-carboxy-2-hydroxyphenyl)triazol-4-yl]-4-(cyclopentylcarbamoyl)-2-pyridinyl]triazol-1-yl]-2-hydroxybenzoic acid
CID 175703171
3-(5-aminotetrazol-1-yl)-N-(3-piperidin-1-ylcyclobutyl)benzamide
CID 146103263
5-[4-[5-(cyclobutylamino)-3-pyridinyl]triazol-1-yl]-N-cyclopropyl-2-fluoro-4-methylbenzamide
CID 176570121
N-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-2-iodobenzamide
CID 112728999
3,4-dimethyl-5-(4-pyridin-3-yltriazol-1-yl)benzoic acid
CID 21097296
N-cyclopropyl-5-(4-phenylphenyl)pyridine-3-carboxamide
CID 42845850
N-(8-azabicyclo[3.2.1]octan-3-yl)-2-(tetrazol-1-yl)benzamide
CID 119456565
5-[4-[3-[(5-fluoropyridine-3-carbonyl)amino]cyclopentyl]triazol-1-yl]pyridine-3-carboxylic acid
CID 146147441
N-cyclohexyl-2-pyrrolidin-1-ylbenzamide
CID 168514596
4-[1-(6-chloroisoquinolin-4-yl)triazol-4-yl]benzoic acid
CID 162645051

Frequently Asked Questions

What is the IUPAC name of 5-[1-[2-[(3-pyrrolidin-1-ylcyclobutyl)carbamoyl]phenyl]triazol-4-yl]pyridine-3-carboxylic acid?
The IUPAC name of 5-[1-[2-[(3-pyrrolidin-1-ylcyclobutyl)carbamoyl]phenyl]triazol-4-yl]pyridine-3-carboxylic acid (CID 167796830) is 5-[1-[2-[(3-pyrrolidin-1-ylcyclobutyl)carbamoyl]phenyl]triazol-4-yl]pyridine-3-carboxylic acid.
What is the SMILES notation for 5-[1-[2-[(3-pyrrolidin-1-ylcyclobutyl)carbamoyl]phenyl]triazol-4-yl]pyridine-3-carboxylic acid?
The canonical SMILES for 5-[1-[2-[(3-pyrrolidin-1-ylcyclobutyl)carbamoyl]phenyl]triazol-4-yl]pyridine-3-carboxylic acid is O=C(O)c1cncc(-c2cn(-c3ccccc3C(=O)NC3CC(N4CCCC4)C3)nn2)c1.
What is the InChIKey of 5-[1-[2-[(3-pyrrolidin-1-ylcyclobutyl)carbamoyl]phenyl]triazol-4-yl]pyridine-3-carboxylic acid?
The InChIKey is KYIINOISYQICQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N6O3/c30-22(25-17-10-18(11-17)28-7-3-4-8-28)19-5-1-2-6-21(19)29-14-20(26-27-29)15-9-16(23(31)32)13-24-12-15/h1-2,5-6,9,12-14,17-18H,3-4,7-8,10-11H2,(H,25,30)(H,31,32).
What are the key properties of 5-[1-[2-[(3-pyrrolidin-1-ylcyclobutyl)carbamoyl]phenyl]triazol-4-yl]pyridine-3-carboxylic acid?
5-[1-[2-[(3-pyrrolidin-1-ylcyclobutyl)carbamoyl]phenyl]triazol-4-yl]pyridine-3-carboxylic acid has a molecular weight of 432.48 g/mol, XLogP of 2.38, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[2-[(3-pyrrolidin-1-ylcyclobutyl)carbamoyl]phenyl]triazol-4-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 167796830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).