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

C22H23F4N5 — CID 156817922

IUPAC3-(cyclopropylmethyl)-7-[[4-(3-fluorophenyl)piperazin-1-yl]methyl]-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine
SMILESFc1cccc(N2CCN(Cc3ccn4c(CC5CC5)nnc4c3C(F)(F)F)CC2)c1
InChIInChI=1S/C22H23F4N5/c23-17-2-1-3-18(13-17)30-10-8-29(9-11-30)14-16-6-7-31-19(12-15-4-5-15)27-28-21(31)20(16)22(24,25)26/h1-3,6-7,13,15H,4-5,8-12,14H2
InChIKeySIPMPEUUUCVXOV-UHFFFAOYSA-N
MW433.45 g/mol
LogP4.16
Rot. Bonds5

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

3-(cyclopropylmethyl)-7-[[4-(3-fluorophenyl)piperazin-1-yl]methyl]-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine (PubChem CID 156817922) has the molecular formula C22H23F4N5 and a molecular weight of 433.45 g/mol. Its IUPAC name is 3-(cyclopropylmethyl)-7-[[4-(3-fluorophenyl)piperazin-1-yl]methyl]-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine.

Molecular Properties

Compound Name3-(cyclopropylmethyl)-7-[[4-(3-fluorophenyl)piperazin-1-yl]methyl]-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine
PubChem CID156817922
Molecular FormulaC22H23F4N5
Molecular Weight433.45 g/mol
Exact Mass433.19
IUPAC Name3-(cyclopropylmethyl)-7-[[4-(3-fluorophenyl)piperazin-1-yl]methyl]-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine
SMILESFc1cccc(N2CCN(Cc3ccn4c(CC5CC5)nnc4c3C(F)(F)F)CC2)c1
InChIInChI=1S/C22H23F4N5/c23-17-2-1-3-18(13-17)30-10-8-29(9-11-30)14-16-6-7-31-19(12-15-4-5-15)27-28-21(31)20(16)22(24,25)26/h1-3,6-7,13,15H,4-5,8-12,14H2
InChIKeySIPMPEUUUCVXOV-UHFFFAOYSA-N
XLogP4.16
TPSA36.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.45
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(cyclopropylmethyl)-7-[[4-(4-(18F)fluoro-2-fluorophenyl)piperidin-1-yl]methyl]-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine
CID 159726470
3-(cyclopropylmethyl)-7-[(4-methyl-3-phenylpiperazin-1-yl)methyl]-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine
CID 157358063
(2R)-4-[[3-(cyclopropylmethyl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]methyl]-2-(2,4-difluorophenyl)-2-methylmorpholine
CID 158178218
4-[[3-(cyclopropylmethyl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]methyl]-2-methyl-2-phenylmorpholine
CID 69093611
4-[[3-(cyclopropylmethyl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]methyl]-2-methyl-2-phenylmorpholine
CID 158123538
7-[[4-(2,4-difluorophenyl)piperidin-1-yl]methyl]-3-propyl-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine
CID 57470419
8-chloro-3-(cyclopropylmethyl)-7-(4-phenylpiperazin-1-yl)-[1,2,4]triazolo[4,3-a]pyridine
CID 57459512
3-(cyclopropylmethyl)-7-[1-(3,5-difluorophenoxy)ethenyl]-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine
CID 162566979
3-(cyclopropylmethyl)-7-(4-pyridin-3-ylpiperidin-1-yl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine
CID 57459542
3-butyl-7-[(4-phenylpiperidin-1-yl)methyl]-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine
CID 57459579
8-chloro-3-(cyclopropylmethyl)-7-[4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridine
CID 57459641
3-(cyclopropylmethyl)-7-[(1S)-1-(2,3-difluorophenoxy)ethyl]-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine
CID 121452404

Frequently Asked Questions

What is the IUPAC name of 3-(cyclopropylmethyl)-7-[[4-(3-fluorophenyl)piperazin-1-yl]methyl]-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine?
The IUPAC name of 3-(cyclopropylmethyl)-7-[[4-(3-fluorophenyl)piperazin-1-yl]methyl]-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine (CID 156817922) is 3-(cyclopropylmethyl)-7-[[4-(3-fluorophenyl)piperazin-1-yl]methyl]-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine.
What is the SMILES notation for 3-(cyclopropylmethyl)-7-[[4-(3-fluorophenyl)piperazin-1-yl]methyl]-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine?
The canonical SMILES for 3-(cyclopropylmethyl)-7-[[4-(3-fluorophenyl)piperazin-1-yl]methyl]-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine is Fc1cccc(N2CCN(Cc3ccn4c(CC5CC5)nnc4c3C(F)(F)F)CC2)c1.
What is the InChIKey of 3-(cyclopropylmethyl)-7-[[4-(3-fluorophenyl)piperazin-1-yl]methyl]-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine?
The InChIKey is SIPMPEUUUCVXOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F4N5/c23-17-2-1-3-18(13-17)30-10-8-29(9-11-30)14-16-6-7-31-19(12-15-4-5-15)27-28-21(31)20(16)22(24,25)26/h1-3,6-7,13,15H,4-5,8-12,14H2.
What are the key properties of 3-(cyclopropylmethyl)-7-[[4-(3-fluorophenyl)piperazin-1-yl]methyl]-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine?
3-(cyclopropylmethyl)-7-[[4-(3-fluorophenyl)piperazin-1-yl]methyl]-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine has a molecular weight of 433.45 g/mol, XLogP of 4.16, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclopropylmethyl)-7-[[4-(3-fluorophenyl)piperazin-1-yl]methyl]-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine is sourced from PubChem (CID 156817922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).