6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-N-[(3S)-pyrrolidin-3-yl]quinolin-3-amine

C23H22N8S — CID 89445572

IUPAC6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-N-[(3S)-pyrrolidin-3-yl]quinolin-3-amine
SMILESCn1cc(-c2ccc3nnc(Sc4ccc5ncc(N[C@H]6CCNC6)cc5c4)n3c2)cn1
InChIInChI=1S/C23H22N8S/c1-30-13-17(10-26-30)15-2-5-22-28-29-23(31(22)14-15)32-20-3-4-21-16(9-20)8-19(12-25-21)27-18-6-7-24-11-18/h2-5,8-10,12-14,18,24,27H,6-7,11H2,1H3/t18-/m0/s1
InChIKeyZWTRPWOAUBBLGF-SFHVURJKSA-N
MW442.55 g/mol
LogP3.60
Rot. Bonds5

About 6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-N-[(3S)-pyrrolidin-3-yl]quinolin-3-amine

6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-N-[(3S)-pyrrolidin-3-yl]quinolin-3-amine (PubChem CID 89445572) has the molecular formula C23H22N8S and a molecular weight of 442.55 g/mol. Its IUPAC name is 6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-N-[(3S)-pyrrolidin-3-yl]quinolin-3-amine.

Molecular Properties

Compound Name6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-N-[(3S)-pyrrolidin-3-yl]quinolin-3-amine
PubChem CID89445572
Molecular FormulaC23H22N8S
Molecular Weight442.55 g/mol
Exact Mass442.17
IUPAC Name6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-N-[(3S)-pyrrolidin-3-yl]quinolin-3-amine
SMILESCn1cc(-c2ccc3nnc(Sc4ccc5ncc(N[C@H]6CCNC6)cc5c4)n3c2)cn1
InChIInChI=1S/C23H22N8S/c1-30-13-17(10-26-30)15-2-5-22-28-29-23(31(22)14-15)32-20-3-4-21-16(9-20)8-19(12-25-21)27-18-6-7-24-11-18/h2-5,8-10,12-14,18,24,27H,6-7,11H2,1H3/t18-/m0/s1
InChIKeyZWTRPWOAUBBLGF-SFHVURJKSA-N
XLogP3.60
TPSA84.96 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.55
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-N-[(3S)-pyrrolidin-3-yl]quinolin-3-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-N-[(3S)-pyrrolidin-3-yl]quinolin-3-amine?
The IUPAC name of 6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-N-[(3S)-pyrrolidin-3-yl]quinolin-3-amine (CID 89445572) is 6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-N-[(3S)-pyrrolidin-3-yl]quinolin-3-amine.
What is the SMILES notation for 6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-N-[(3S)-pyrrolidin-3-yl]quinolin-3-amine?
The canonical SMILES for 6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-N-[(3S)-pyrrolidin-3-yl]quinolin-3-amine is Cn1cc(-c2ccc3nnc(Sc4ccc5ncc(N[C@H]6CCNC6)cc5c4)n3c2)cn1.
What is the InChIKey of 6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-N-[(3S)-pyrrolidin-3-yl]quinolin-3-amine?
The InChIKey is ZWTRPWOAUBBLGF-SFHVURJKSA-N. The full InChI is InChI=1S/C23H22N8S/c1-30-13-17(10-26-30)15-2-5-22-28-29-23(31(22)14-15)32-20-3-4-21-16(9-20)8-19(12-25-21)27-18-6-7-24-11-18/h2-5,8-10,12-14,18,24,27H,6-7,11H2,1H3/t18-/m0/s1.
What are the key properties of 6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-N-[(3S)-pyrrolidin-3-yl]quinolin-3-amine?
6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-N-[(3S)-pyrrolidin-3-yl]quinolin-3-amine has a molecular weight of 442.55 g/mol, XLogP of 3.60, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-N-[(3S)-pyrrolidin-3-yl]quinolin-3-amine is sourced from PubChem (CID 89445572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).