3-[3-(3-chloro-4-pyridinyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-cyclopropyl-4-methylbenzamide

C22H18ClN5O — CID 25054960

IUPAC3-[3-(3-chloro-4-pyridinyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-cyclopropyl-4-methylbenzamide
SMILESCc1ccc(C(=O)NC2CC2)cc1-c1ccn2c(-c3ccncc3Cl)nnc2c1
InChIInChI=1S/C22H18ClN5O/c1-13-2-3-15(22(29)25-16-4-5-16)10-18(13)14-7-9-28-20(11-14)26-27-21(28)17-6-8-24-12-19(17)23/h2-3,6-12,16H,4-5H2,1H3,(H,25,29)
InChIKeyPSSUWUIIIHFRMQ-UHFFFAOYSA-N
MW403.87 g/mol
LogP4.31
Rot. Bonds4

About 3-[3-(3-chloro-4-pyridinyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-cyclopropyl-4-methylbenzamide

3-[3-(3-chloro-4-pyridinyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-cyclopropyl-4-methylbenzamide (PubChem CID 25054960) has the molecular formula C22H18ClN5O and a molecular weight of 403.87 g/mol. Its IUPAC name is 3-[3-(3-chloro-4-pyridinyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-cyclopropyl-4-methylbenzamide.

Molecular Properties

Compound Name3-[3-(3-chloro-4-pyridinyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-cyclopropyl-4-methylbenzamide
PubChem CID25054960
Molecular FormulaC22H18ClN5O
Molecular Weight403.87 g/mol
Exact Mass403.12
IUPAC Name3-[3-(3-chloro-4-pyridinyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-cyclopropyl-4-methylbenzamide
SMILESCc1ccc(C(=O)NC2CC2)cc1-c1ccn2c(-c3ccncc3Cl)nnc2c1
InChIInChI=1S/C22H18ClN5O/c1-13-2-3-15(22(29)25-16-4-5-16)10-18(13)14-7-9-28-20(11-14)26-27-21(28)17-6-8-24-12-19(17)23/h2-3,6-12,16H,4-5H2,1H3,(H,25,29)
InChIKeyPSSUWUIIIHFRMQ-UHFFFAOYSA-N
XLogP4.31
TPSA72.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.87
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-chloro-4-pyridinyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-cyclopropyl-4-methylbenzamide?
The IUPAC name of 3-[3-(3-chloro-4-pyridinyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-cyclopropyl-4-methylbenzamide (CID 25054960) is 3-[3-(3-chloro-4-pyridinyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-cyclopropyl-4-methylbenzamide.
What is the SMILES notation for 3-[3-(3-chloro-4-pyridinyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-cyclopropyl-4-methylbenzamide?
The canonical SMILES for 3-[3-(3-chloro-4-pyridinyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-cyclopropyl-4-methylbenzamide is Cc1ccc(C(=O)NC2CC2)cc1-c1ccn2c(-c3ccncc3Cl)nnc2c1.
What is the InChIKey of 3-[3-(3-chloro-4-pyridinyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-cyclopropyl-4-methylbenzamide?
The InChIKey is PSSUWUIIIHFRMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClN5O/c1-13-2-3-15(22(29)25-16-4-5-16)10-18(13)14-7-9-28-20(11-14)26-27-21(28)17-6-8-24-12-19(17)23/h2-3,6-12,16H,4-5H2,1H3,(H,25,29).
What are the key properties of 3-[3-(3-chloro-4-pyridinyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-cyclopropyl-4-methylbenzamide?
3-[3-(3-chloro-4-pyridinyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-cyclopropyl-4-methylbenzamide has a molecular weight of 403.87 g/mol, XLogP of 4.31, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-chloro-4-pyridinyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-cyclopropyl-4-methylbenzamide is sourced from PubChem (CID 25054960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).