4-[[6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinolin-3-yl]amino]piperidine-1-carboxylic acid

C25H24N8O2S — CID 89443322

IUPAC4-[[6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinolin-3-yl]amino]piperidine-1-carboxylic acid
SMILESCn1cc(-c2ccc3nnc(Sc4ccc5ncc(NC6CCN(C(=O)O)CC6)cc5c4)n3c2)cn1
InChIInChI=1S/C25H24N8O2S/c1-31-14-18(12-27-31)16-2-5-23-29-30-24(33(23)15-16)36-21-3-4-22-17(11-21)10-20(13-26-22)28-19-6-8-32(9-7-19)25(34)35/h2-5,10-15,19,28H,6-9H2,1H3,(H,34,35)
InChIKeyAXWYHQJWMWTDRB-UHFFFAOYSA-N
MW500.59 g/mol
LogP4.38
Rot. Bonds5

About 4-[[6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinolin-3-yl]amino]piperidine-1-carboxylic acid

4-[[6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinolin-3-yl]amino]piperidine-1-carboxylic acid (PubChem CID 89443322) has the molecular formula C25H24N8O2S and a molecular weight of 500.59 g/mol. Its IUPAC name is 4-[[6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinolin-3-yl]amino]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[[6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinolin-3-yl]amino]piperidine-1-carboxylic acid
PubChem CID89443322
Molecular FormulaC25H24N8O2S
Molecular Weight500.59 g/mol
Exact Mass500.17
IUPAC Name4-[[6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinolin-3-yl]amino]piperidine-1-carboxylic acid
SMILESCn1cc(-c2ccc3nnc(Sc4ccc5ncc(NC6CCN(C(=O)O)CC6)cc5c4)n3c2)cn1
InChIInChI=1S/C25H24N8O2S/c1-31-14-18(12-27-31)16-2-5-23-29-30-24(33(23)15-16)36-21-3-4-22-17(11-21)10-20(13-26-22)28-19-6-8-32(9-7-19)25(34)35/h2-5,10-15,19,28H,6-9H2,1H3,(H,34,35)
InChIKeyAXWYHQJWMWTDRB-UHFFFAOYSA-N
XLogP4.38
TPSA113.47 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.59
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 4-[[6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinolin-3-yl]amino]piperidine-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinolin-3-yl]amino]piperidine-1-carboxylic acid?
The IUPAC name of 4-[[6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinolin-3-yl]amino]piperidine-1-carboxylic acid (CID 89443322) is 4-[[6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinolin-3-yl]amino]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[[6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinolin-3-yl]amino]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[[6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinolin-3-yl]amino]piperidine-1-carboxylic acid is Cn1cc(-c2ccc3nnc(Sc4ccc5ncc(NC6CCN(C(=O)O)CC6)cc5c4)n3c2)cn1.
What is the InChIKey of 4-[[6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinolin-3-yl]amino]piperidine-1-carboxylic acid?
The InChIKey is AXWYHQJWMWTDRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N8O2S/c1-31-14-18(12-27-31)16-2-5-23-29-30-24(33(23)15-16)36-21-3-4-22-17(11-21)10-20(13-26-22)28-19-6-8-32(9-7-19)25(34)35/h2-5,10-15,19,28H,6-9H2,1H3,(H,34,35).
What are the key properties of 4-[[6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinolin-3-yl]amino]piperidine-1-carboxylic acid?
4-[[6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinolin-3-yl]amino]piperidine-1-carboxylic acid has a molecular weight of 500.59 g/mol, XLogP of 4.38, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinolin-3-yl]amino]piperidine-1-carboxylic acid is sourced from PubChem (CID 89443322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).