3-(3-tert-butyl-6,8-difluoro-[1,2,4]triazolo[4,3-a]pyridin-7-yl)-N-cyclopropyl-5-fluoro-4-methylbenzamide

C21H21F3N4O — CID 25060093

IUPAC3-(3-tert-butyl-6,8-difluoro-[1,2,4]triazolo[4,3-a]pyridin-7-yl)-N-cyclopropyl-5-fluoro-4-methylbenzamide
SMILESCc1c(F)cc(C(=O)NC2CC2)cc1-c1c(F)cn2c(C(C)(C)C)nnc2c1F
InChIInChI=1S/C21H21F3N4O/c1-10-13(7-11(8-14(10)22)19(29)25-12-5-6-12)16-15(23)9-28-18(17(16)24)26-27-20(28)21(2,3)4/h7-9,12H,5-6H2,1-4H3,(H,25,29)
InChIKeyZVBTZTQYHOXIBC-UHFFFAOYSA-N
MW402.42 g/mol
LogP4.31
Rot. Bonds3

About 3-(3-tert-butyl-6,8-difluoro-[1,2,4]triazolo[4,3-a]pyridin-7-yl)-N-cyclopropyl-5-fluoro-4-methylbenzamide

3-(3-tert-butyl-6,8-difluoro-[1,2,4]triazolo[4,3-a]pyridin-7-yl)-N-cyclopropyl-5-fluoro-4-methylbenzamide (PubChem CID 25060093) has the molecular formula C21H21F3N4O and a molecular weight of 402.42 g/mol. Its IUPAC name is 3-(3-tert-butyl-6,8-difluoro-[1,2,4]triazolo[4,3-a]pyridin-7-yl)-N-cyclopropyl-5-fluoro-4-methylbenzamide.

Molecular Properties

Compound Name3-(3-tert-butyl-6,8-difluoro-[1,2,4]triazolo[4,3-a]pyridin-7-yl)-N-cyclopropyl-5-fluoro-4-methylbenzamide
PubChem CID25060093
Molecular FormulaC21H21F3N4O
Molecular Weight402.42 g/mol
Exact Mass402.17
IUPAC Name3-(3-tert-butyl-6,8-difluoro-[1,2,4]triazolo[4,3-a]pyridin-7-yl)-N-cyclopropyl-5-fluoro-4-methylbenzamide
SMILESCc1c(F)cc(C(=O)NC2CC2)cc1-c1c(F)cn2c(C(C)(C)C)nnc2c1F
InChIInChI=1S/C21H21F3N4O/c1-10-13(7-11(8-14(10)22)19(29)25-12-5-6-12)16-15(23)9-28-18(17(16)24)26-27-20(28)21(2,3)4/h7-9,12H,5-6H2,1-4H3,(H,25,29)
InChIKeyZVBTZTQYHOXIBC-UHFFFAOYSA-N
XLogP4.31
TPSA59.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.42
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(3-tert-butyl-6,8-difluoro-[1,2,4]triazolo[4,3-a]pyridin-7-yl)-N-cyclopropyl-5-fluoro-4-methylbenzamide?
The IUPAC name of 3-(3-tert-butyl-6,8-difluoro-[1,2,4]triazolo[4,3-a]pyridin-7-yl)-N-cyclopropyl-5-fluoro-4-methylbenzamide (CID 25060093) is 3-(3-tert-butyl-6,8-difluoro-[1,2,4]triazolo[4,3-a]pyridin-7-yl)-N-cyclopropyl-5-fluoro-4-methylbenzamide.
What is the SMILES notation for 3-(3-tert-butyl-6,8-difluoro-[1,2,4]triazolo[4,3-a]pyridin-7-yl)-N-cyclopropyl-5-fluoro-4-methylbenzamide?
The canonical SMILES for 3-(3-tert-butyl-6,8-difluoro-[1,2,4]triazolo[4,3-a]pyridin-7-yl)-N-cyclopropyl-5-fluoro-4-methylbenzamide is Cc1c(F)cc(C(=O)NC2CC2)cc1-c1c(F)cn2c(C(C)(C)C)nnc2c1F.
What is the InChIKey of 3-(3-tert-butyl-6,8-difluoro-[1,2,4]triazolo[4,3-a]pyridin-7-yl)-N-cyclopropyl-5-fluoro-4-methylbenzamide?
The InChIKey is ZVBTZTQYHOXIBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N4O/c1-10-13(7-11(8-14(10)22)19(29)25-12-5-6-12)16-15(23)9-28-18(17(16)24)26-27-20(28)21(2,3)4/h7-9,12H,5-6H2,1-4H3,(H,25,29).
What are the key properties of 3-(3-tert-butyl-6,8-difluoro-[1,2,4]triazolo[4,3-a]pyridin-7-yl)-N-cyclopropyl-5-fluoro-4-methylbenzamide?
3-(3-tert-butyl-6,8-difluoro-[1,2,4]triazolo[4,3-a]pyridin-7-yl)-N-cyclopropyl-5-fluoro-4-methylbenzamide has a molecular weight of 402.42 g/mol, XLogP of 4.31, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-tert-butyl-6,8-difluoro-[1,2,4]triazolo[4,3-a]pyridin-7-yl)-N-cyclopropyl-5-fluoro-4-methylbenzamide is sourced from PubChem (CID 25060093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).