3-(cyclopropylmethyl)-7-[[3-(2-fluorophenyl)piperazin-1-yl]methyl]-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine

C44H46F8N10 — CID 160850645

IUPAC3-(cyclopropylmethyl)-7-[[3-(2-fluorophenyl)piperazin-1-yl]methyl]-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine
SMILESFc1ccccc1C1CN(Cc2ccn3c(CC4CC4)nnc3c2C(F)(F)F)CCN1.Fc1ccccc1C1CN(Cc2ccn3c(CC4CC4)nnc3c2C(F)(F)F)CCN1
InChIInChI=1S/2C22H23F4N5/c2*23-17-4-2-1-3-16(17)18-13-30(10-8-27-18)12-15-7-9-31-19(11-14-5-6-14)28-29-21(31)20(15)22(24,25)26/h2*1-4,7,9,14,18,27H,5-6,8,10-13H2
InChIKeySJFFHWPWEIIYIT-UHFFFAOYSA-N
MW866.91 g/mol
LogP7.97
Rot. Bonds10

About 3-(cyclopropylmethyl)-7-[[3-(2-fluorophenyl)piperazin-1-yl]methyl]-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine

3-(cyclopropylmethyl)-7-[[3-(2-fluorophenyl)piperazin-1-yl]methyl]-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine (PubChem CID 160850645) has the molecular formula C44H46F8N10 and a molecular weight of 866.91 g/mol. Its IUPAC name is 3-(cyclopropylmethyl)-7-[[3-(2-fluorophenyl)piperazin-1-yl]methyl]-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine.

Molecular Properties

Compound Name3-(cyclopropylmethyl)-7-[[3-(2-fluorophenyl)piperazin-1-yl]methyl]-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine
PubChem CID160850645
Molecular FormulaC44H46F8N10
Molecular Weight866.91 g/mol
Exact Mass866.38
IUPAC Name3-(cyclopropylmethyl)-7-[[3-(2-fluorophenyl)piperazin-1-yl]methyl]-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine
SMILESFc1ccccc1C1CN(Cc2ccn3c(CC4CC4)nnc3c2C(F)(F)F)CCN1.Fc1ccccc1C1CN(Cc2ccn3c(CC4CC4)nnc3c2C(F)(F)F)CCN1
InChIInChI=1S/2C22H23F4N5/c2*23-17-4-2-1-3-16(17)18-13-30(10-8-27-18)12-15-7-9-31-19(11-14-5-6-14)28-29-21(31)20(15)22(24,25)26/h2*1-4,7,9,14,18,27H,5-6,8,10-13H2
InChIKeySJFFHWPWEIIYIT-UHFFFAOYSA-N
XLogP7.97
TPSA90.92 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500866.91
LogP ≤ 57.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 3-(cyclopropylmethyl)-7-[[3-(2-fluorophenyl)piperazin-1-yl]methyl]-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine?
The IUPAC name of 3-(cyclopropylmethyl)-7-[[3-(2-fluorophenyl)piperazin-1-yl]methyl]-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine (CID 160850645) is 3-(cyclopropylmethyl)-7-[[3-(2-fluorophenyl)piperazin-1-yl]methyl]-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine.
What is the SMILES notation for 3-(cyclopropylmethyl)-7-[[3-(2-fluorophenyl)piperazin-1-yl]methyl]-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine?
The canonical SMILES for 3-(cyclopropylmethyl)-7-[[3-(2-fluorophenyl)piperazin-1-yl]methyl]-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine is Fc1ccccc1C1CN(Cc2ccn3c(CC4CC4)nnc3c2C(F)(F)F)CCN1.Fc1ccccc1C1CN(Cc2ccn3c(CC4CC4)nnc3c2C(F)(F)F)CCN1.
What is the InChIKey of 3-(cyclopropylmethyl)-7-[[3-(2-fluorophenyl)piperazin-1-yl]methyl]-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine?
The InChIKey is SJFFHWPWEIIYIT-UHFFFAOYSA-N. The full InChI is InChI=1S/2C22H23F4N5/c2*23-17-4-2-1-3-16(17)18-13-30(10-8-27-18)12-15-7-9-31-19(11-14-5-6-14)28-29-21(31)20(15)22(24,25)26/h2*1-4,7,9,14,18,27H,5-6,8,10-13H2.
What are the key properties of 3-(cyclopropylmethyl)-7-[[3-(2-fluorophenyl)piperazin-1-yl]methyl]-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine?
3-(cyclopropylmethyl)-7-[[3-(2-fluorophenyl)piperazin-1-yl]methyl]-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine has a molecular weight of 866.91 g/mol, XLogP of 7.97, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclopropylmethyl)-7-[[3-(2-fluorophenyl)piperazin-1-yl]methyl]-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine is sourced from PubChem (CID 160850645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).