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

C23H22N8S — CID 71538898

IUPAC1-[6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinolin-3-yl]pyrrolidin-3-amine
SMILESCn1cc(-c2ccc3nnc(Sc4ccc5ncc(N6CCC(N)C6)cc5c4)n3c2)cn1
InChIInChI=1S/C23H22N8S/c1-29-12-17(10-26-29)15-2-5-22-27-28-23(31(22)13-15)32-20-3-4-21-16(9-20)8-19(11-25-21)30-7-6-18(24)14-30/h2-5,8-13,18H,6-7,14,24H2,1H3
InChIKeyOBLFFFKSZZMQJH-UHFFFAOYSA-N
MW442.55 g/mol
LogP3.37
Rot. Bonds4

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

1-[6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinolin-3-yl]pyrrolidin-3-amine (PubChem CID 71538898) has the molecular formula C23H22N8S and a molecular weight of 442.55 g/mol. Its IUPAC name is 1-[6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinolin-3-yl]pyrrolidin-3-amine.

Molecular Properties

Compound Name1-[6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinolin-3-yl]pyrrolidin-3-amine
PubChem CID71538898
Molecular FormulaC23H22N8S
Molecular Weight442.55 g/mol
Exact Mass442.17
IUPAC Name1-[6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinolin-3-yl]pyrrolidin-3-amine
SMILESCn1cc(-c2ccc3nnc(Sc4ccc5ncc(N6CCC(N)C6)cc5c4)n3c2)cn1
InChIInChI=1S/C23H22N8S/c1-29-12-17(10-26-29)15-2-5-22-27-28-23(31(22)13-15)32-20-3-4-21-16(9-20)8-19(11-25-21)30-7-6-18(24)14-30/h2-5,8-13,18H,6-7,14,24H2,1H3
InChIKeyOBLFFFKSZZMQJH-UHFFFAOYSA-N
XLogP3.37
TPSA90.16 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.55
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinolin-3-yl]pyrrolidin-3-amine?
The IUPAC name of 1-[6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinolin-3-yl]pyrrolidin-3-amine (CID 71538898) is 1-[6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinolin-3-yl]pyrrolidin-3-amine.
What is the SMILES notation for 1-[6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinolin-3-yl]pyrrolidin-3-amine?
The canonical SMILES for 1-[6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinolin-3-yl]pyrrolidin-3-amine is Cn1cc(-c2ccc3nnc(Sc4ccc5ncc(N6CCC(N)C6)cc5c4)n3c2)cn1.
What is the InChIKey of 1-[6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinolin-3-yl]pyrrolidin-3-amine?
The InChIKey is OBLFFFKSZZMQJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N8S/c1-29-12-17(10-26-29)15-2-5-22-27-28-23(31(22)13-15)32-20-3-4-21-16(9-20)8-19(11-25-21)30-7-6-18(24)14-30/h2-5,8-13,18H,6-7,14,24H2,1H3.
What are the key properties of 1-[6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinolin-3-yl]pyrrolidin-3-amine?
1-[6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinolin-3-yl]pyrrolidin-3-amine has a molecular weight of 442.55 g/mol, XLogP of 3.37, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinolin-3-yl]pyrrolidin-3-amine is sourced from PubChem (CID 71538898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).