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

C23H21N7OS — CID 89443678

IUPAC6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-3-pyrrolidin-3-yloxyquinoline
SMILESCn1cc(-c2ccc3nnc(Sc4ccc5ncc(OC6CCNC6)cc5c4)n3c2)cn1
InChIInChI=1S/C23H21N7OS/c1-29-13-17(10-26-29)15-2-5-22-27-28-23(30(22)14-15)32-20-3-4-21-16(9-20)8-19(12-25-21)31-18-6-7-24-11-18/h2-5,8-10,12-14,18,24H,6-7,11H2,1H3
InChIKeyLYMLETGJHFLVLH-UHFFFAOYSA-N
MW443.54 g/mol
LogP3.57
Rot. Bonds5

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

6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-3-pyrrolidin-3-yloxyquinoline (PubChem CID 89443678) has the molecular formula C23H21N7OS and a molecular weight of 443.54 g/mol. Its IUPAC name is 6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-3-pyrrolidin-3-yloxyquinoline.

Molecular Properties

Compound Name6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-3-pyrrolidin-3-yloxyquinoline
PubChem CID89443678
Molecular FormulaC23H21N7OS
Molecular Weight443.54 g/mol
Exact Mass443.15
IUPAC Name6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-3-pyrrolidin-3-yloxyquinoline
SMILESCn1cc(-c2ccc3nnc(Sc4ccc5ncc(OC6CCNC6)cc5c4)n3c2)cn1
InChIInChI=1S/C23H21N7OS/c1-29-13-17(10-26-29)15-2-5-22-27-28-23(30(22)14-15)32-20-3-4-21-16(9-20)8-19(12-25-21)31-18-6-7-24-11-18/h2-5,8-10,12-14,18,24H,6-7,11H2,1H3
InChIKeyLYMLETGJHFLVLH-UHFFFAOYSA-N
XLogP3.57
TPSA82.16 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.54
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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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]-3-pyrrolidin-3-yloxyquinoline?
The IUPAC name of 6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-3-pyrrolidin-3-yloxyquinoline (CID 89443678) is 6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-3-pyrrolidin-3-yloxyquinoline.
What is the SMILES notation for 6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-3-pyrrolidin-3-yloxyquinoline?
The canonical SMILES for 6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-3-pyrrolidin-3-yloxyquinoline is Cn1cc(-c2ccc3nnc(Sc4ccc5ncc(OC6CCNC6)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]-3-pyrrolidin-3-yloxyquinoline?
The InChIKey is LYMLETGJHFLVLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N7OS/c1-29-13-17(10-26-29)15-2-5-22-27-28-23(30(22)14-15)32-20-3-4-21-16(9-20)8-19(12-25-21)31-18-6-7-24-11-18/h2-5,8-10,12-14,18,24H,6-7,11H2,1H3.
What are the key properties of 6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-3-pyrrolidin-3-yloxyquinoline?
6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-3-pyrrolidin-3-yloxyquinoline has a molecular weight of 443.54 g/mol, XLogP of 3.57, 5 rotatable bonds, 1 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]-3-pyrrolidin-3-yloxyquinoline is sourced from PubChem (CID 89443678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).