6-chloro-5-methyl-2-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethyl]-8-(2,2,2-trifluoroethoxy)-[1,2,4]triazolo[1,5-a]pyridine

C18H21ClF3N7O — CID 90018048

IUPAC6-chloro-5-methyl-2-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethyl]-8-(2,2,2-trifluoroethoxy)-[1,2,4]triazolo[1,5-a]pyridine
SMILESCc1c(Cl)cc(OCC(F)(F)F)c2nc(CCc3nc(N4CCCC4)nn3C)nn12
InChIInChI=1S/C18H21ClF3N7O/c1-11-12(19)9-13(30-10-18(20,21)22)16-23-14(25-29(11)16)5-6-15-24-17(26-27(15)2)28-7-3-4-8-28/h9H,3-8,10H2,1-2H3
InChIKeyNTIUYJNMDUZGAG-UHFFFAOYSA-N
MW443.86 g/mol
LogP3.15
Rot. Bonds6

About 6-chloro-5-methyl-2-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethyl]-8-(2,2,2-trifluoroethoxy)-[1,2,4]triazolo[1,5-a]pyridine

6-chloro-5-methyl-2-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethyl]-8-(2,2,2-trifluoroethoxy)-[1,2,4]triazolo[1,5-a]pyridine (PubChem CID 90018048) has the molecular formula C18H21ClF3N7O and a molecular weight of 443.86 g/mol. Its IUPAC name is 6-chloro-5-methyl-2-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethyl]-8-(2,2,2-trifluoroethoxy)-[1,2,4]triazolo[1,5-a]pyridine.

Molecular Properties

Compound Name6-chloro-5-methyl-2-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethyl]-8-(2,2,2-trifluoroethoxy)-[1,2,4]triazolo[1,5-a]pyridine
PubChem CID90018048
Molecular FormulaC18H21ClF3N7O
Molecular Weight443.86 g/mol
Exact Mass443.14
IUPAC Name6-chloro-5-methyl-2-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethyl]-8-(2,2,2-trifluoroethoxy)-[1,2,4]triazolo[1,5-a]pyridine
SMILESCc1c(Cl)cc(OCC(F)(F)F)c2nc(CCc3nc(N4CCCC4)nn3C)nn12
InChIInChI=1S/C18H21ClF3N7O/c1-11-12(19)9-13(30-10-18(20,21)22)16-23-14(25-29(11)16)5-6-15-24-17(26-27(15)2)28-7-3-4-8-28/h9H,3-8,10H2,1-2H3
InChIKeyNTIUYJNMDUZGAG-UHFFFAOYSA-N
XLogP3.15
TPSA73.37 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.86
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-5-methyl-2-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethyl]-8-(2,2,2-trifluoroethoxy)-[1,2,4]triazolo[1,5-a]pyridine?
The IUPAC name of 6-chloro-5-methyl-2-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethyl]-8-(2,2,2-trifluoroethoxy)-[1,2,4]triazolo[1,5-a]pyridine (CID 90018048) is 6-chloro-5-methyl-2-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethyl]-8-(2,2,2-trifluoroethoxy)-[1,2,4]triazolo[1,5-a]pyridine.
What is the SMILES notation for 6-chloro-5-methyl-2-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethyl]-8-(2,2,2-trifluoroethoxy)-[1,2,4]triazolo[1,5-a]pyridine?
The canonical SMILES for 6-chloro-5-methyl-2-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethyl]-8-(2,2,2-trifluoroethoxy)-[1,2,4]triazolo[1,5-a]pyridine is Cc1c(Cl)cc(OCC(F)(F)F)c2nc(CCc3nc(N4CCCC4)nn3C)nn12.
What is the InChIKey of 6-chloro-5-methyl-2-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethyl]-8-(2,2,2-trifluoroethoxy)-[1,2,4]triazolo[1,5-a]pyridine?
The InChIKey is NTIUYJNMDUZGAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClF3N7O/c1-11-12(19)9-13(30-10-18(20,21)22)16-23-14(25-29(11)16)5-6-15-24-17(26-27(15)2)28-7-3-4-8-28/h9H,3-8,10H2,1-2H3.
What are the key properties of 6-chloro-5-methyl-2-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethyl]-8-(2,2,2-trifluoroethoxy)-[1,2,4]triazolo[1,5-a]pyridine?
6-chloro-5-methyl-2-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethyl]-8-(2,2,2-trifluoroethoxy)-[1,2,4]triazolo[1,5-a]pyridine has a molecular weight of 443.86 g/mol, XLogP of 3.15, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-5-methyl-2-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethyl]-8-(2,2,2-trifluoroethoxy)-[1,2,4]triazolo[1,5-a]pyridine is sourced from PubChem (CID 90018048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).