3-(cyclopropylmethyl)-7-[[2-(4-fluoro-2-methoxyphenyl)cyclopropyl]methoxy]-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine

C22H21F4N3O2 — CID 123551523

IUPAC3-(cyclopropylmethyl)-7-[[2-(4-fluoro-2-methoxyphenyl)cyclopropyl]methoxy]-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine
SMILESCOc1cc(F)ccc1C1CC1COc1ccn2c(CC3CC3)nnc2c1C(F)(F)F
InChIInChI=1S/C22H21F4N3O2/c1-30-18-10-14(23)4-5-15(18)16-9-13(16)11-31-17-6-7-29-19(8-12-2-3-12)27-28-21(29)20(17)22(24,25)26/h4-7,10,12-13,16H,2-3,8-9,11H2,1H3
InChIKeyHTNKIIFHYRBRRV-UHFFFAOYSA-N
MW435.42 g/mol
LogP5.03
Rot. Bonds7

About 3-(cyclopropylmethyl)-7-[[2-(4-fluoro-2-methoxyphenyl)cyclopropyl]methoxy]-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine

3-(cyclopropylmethyl)-7-[[2-(4-fluoro-2-methoxyphenyl)cyclopropyl]methoxy]-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine (PubChem CID 123551523) has the molecular formula C22H21F4N3O2 and a molecular weight of 435.42 g/mol. Its IUPAC name is 3-(cyclopropylmethyl)-7-[[2-(4-fluoro-2-methoxyphenyl)cyclopropyl]methoxy]-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine.

Molecular Properties

Compound Name3-(cyclopropylmethyl)-7-[[2-(4-fluoro-2-methoxyphenyl)cyclopropyl]methoxy]-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine
PubChem CID123551523
Molecular FormulaC22H21F4N3O2
Molecular Weight435.42 g/mol
Exact Mass435.16
IUPAC Name3-(cyclopropylmethyl)-7-[[2-(4-fluoro-2-methoxyphenyl)cyclopropyl]methoxy]-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine
SMILESCOc1cc(F)ccc1C1CC1COc1ccn2c(CC3CC3)nnc2c1C(F)(F)F
InChIInChI=1S/C22H21F4N3O2/c1-30-18-10-14(23)4-5-15(18)16-9-13(16)11-31-17-6-7-29-19(8-12-2-3-12)27-28-21(29)20(17)22(24,25)26/h4-7,10,12-13,16H,2-3,8-9,11H2,1H3
InChIKeyHTNKIIFHYRBRRV-UHFFFAOYSA-N
XLogP5.03
TPSA48.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.42
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(cyclopropylmethyl)-7-[[2-(4-fluoro-2-methoxyphenyl)cyclopropyl]methoxy]-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine?
The IUPAC name of 3-(cyclopropylmethyl)-7-[[2-(4-fluoro-2-methoxyphenyl)cyclopropyl]methoxy]-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine (CID 123551523) is 3-(cyclopropylmethyl)-7-[[2-(4-fluoro-2-methoxyphenyl)cyclopropyl]methoxy]-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine.
What is the SMILES notation for 3-(cyclopropylmethyl)-7-[[2-(4-fluoro-2-methoxyphenyl)cyclopropyl]methoxy]-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine?
The canonical SMILES for 3-(cyclopropylmethyl)-7-[[2-(4-fluoro-2-methoxyphenyl)cyclopropyl]methoxy]-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine is COc1cc(F)ccc1C1CC1COc1ccn2c(CC3CC3)nnc2c1C(F)(F)F.
What is the InChIKey of 3-(cyclopropylmethyl)-7-[[2-(4-fluoro-2-methoxyphenyl)cyclopropyl]methoxy]-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine?
The InChIKey is HTNKIIFHYRBRRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F4N3O2/c1-30-18-10-14(23)4-5-15(18)16-9-13(16)11-31-17-6-7-29-19(8-12-2-3-12)27-28-21(29)20(17)22(24,25)26/h4-7,10,12-13,16H,2-3,8-9,11H2,1H3.
What are the key properties of 3-(cyclopropylmethyl)-7-[[2-(4-fluoro-2-methoxyphenyl)cyclopropyl]methoxy]-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine?
3-(cyclopropylmethyl)-7-[[2-(4-fluoro-2-methoxyphenyl)cyclopropyl]methoxy]-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine has a molecular weight of 435.42 g/mol, XLogP of 5.03, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclopropylmethyl)-7-[[2-(4-fluoro-2-methoxyphenyl)cyclopropyl]methoxy]-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine is sourced from PubChem (CID 123551523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).