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

C46H52F6N10 — CID 157358063

IUPAC3-(cyclopropylmethyl)-7-[(4-methyl-3-phenylpiperazin-1-yl)methyl]-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine
SMILESCN1CCN(Cc2ccn3c(CC4CC4)nnc3c2C(F)(F)F)CC1c1ccccc1.CN1CCN(Cc2ccn3c(CC4CC4)nnc3c2C(F)(F)F)CC1c1ccccc1
InChIInChI=1S/2C23H26F3N5/c2*1-29-11-12-30(15-19(29)17-5-3-2-4-6-17)14-18-9-10-31-20(13-16-7-8-16)27-28-22(31)21(18)23(24,25)26/h2*2-6,9-10,16,19H,7-8,11-15H2,1H3
InChIKeyBIHYSFVZZWCCPS-UHFFFAOYSA-N
MW858.98 g/mol
LogP8.38
Rot. Bonds10

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

3-(cyclopropylmethyl)-7-[(4-methyl-3-phenylpiperazin-1-yl)methyl]-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine (PubChem CID 157358063) has the molecular formula C46H52F6N10 and a molecular weight of 858.98 g/mol. Its IUPAC name is 3-(cyclopropylmethyl)-7-[(4-methyl-3-phenylpiperazin-1-yl)methyl]-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine.

Molecular Properties

Compound Name3-(cyclopropylmethyl)-7-[(4-methyl-3-phenylpiperazin-1-yl)methyl]-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine
PubChem CID157358063
Molecular FormulaC46H52F6N10
Molecular Weight858.98 g/mol
Exact Mass858.43
IUPAC Name3-(cyclopropylmethyl)-7-[(4-methyl-3-phenylpiperazin-1-yl)methyl]-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine
SMILESCN1CCN(Cc2ccn3c(CC4CC4)nnc3c2C(F)(F)F)CC1c1ccccc1.CN1CCN(Cc2ccn3c(CC4CC4)nnc3c2C(F)(F)F)CC1c1ccccc1
InChIInChI=1S/2C23H26F3N5/c2*1-29-11-12-30(15-19(29)17-5-3-2-4-6-17)14-18-9-10-31-20(13-16-7-8-16)27-28-22(31)21(18)23(24,25)26/h2*2-6,9-10,16,19H,7-8,11-15H2,1H3
InChIKeyBIHYSFVZZWCCPS-UHFFFAOYSA-N
XLogP8.38
TPSA73.34 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500858.98
LogP ≤ 58.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

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
3-(cyclopropylmethyl)-7-[[4-(3-fluorophenyl)piperazin-1-yl]methyl]-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine
CID 156817922
3-butyl-7-[(4-phenylpiperidin-1-yl)methyl]-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine
CID 57459579
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
(2R)-1-methyl-2-phenyl-4-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]piperazine
CID 124757280
(4S)-N-[[3-(cyclopropylmethyl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]methyl]-3,4-dihydro-2H-chromen-4-amine
CID 123917147
(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
3-(cyclopropylmethyl)-7-(4-pyridin-3-ylpiperidin-1-yl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine
CID 57459542
3-(cyclopropylmethyl)-7-[(1S)-1-(2,3-difluorophenoxy)ethyl]-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine
CID 121452404
1'-[3-(cyclopropylmethyl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-1,1-difluorospiro[2-benzofuran-3,4'-piperidine]
CID 66788112
8-chloro-3-(cyclopropylmethyl)-7-[4-phenyl-4-(trifluoromethyl)piperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridine
CID 57459504

Frequently Asked Questions

What is the IUPAC name of 3-(cyclopropylmethyl)-7-[(4-methyl-3-phenylpiperazin-1-yl)methyl]-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine?
The IUPAC name of 3-(cyclopropylmethyl)-7-[(4-methyl-3-phenylpiperazin-1-yl)methyl]-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine (CID 157358063) is 3-(cyclopropylmethyl)-7-[(4-methyl-3-phenylpiperazin-1-yl)methyl]-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine.
What is the SMILES notation for 3-(cyclopropylmethyl)-7-[(4-methyl-3-phenylpiperazin-1-yl)methyl]-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine?
The canonical SMILES for 3-(cyclopropylmethyl)-7-[(4-methyl-3-phenylpiperazin-1-yl)methyl]-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine is CN1CCN(Cc2ccn3c(CC4CC4)nnc3c2C(F)(F)F)CC1c1ccccc1.CN1CCN(Cc2ccn3c(CC4CC4)nnc3c2C(F)(F)F)CC1c1ccccc1.
What is the InChIKey of 3-(cyclopropylmethyl)-7-[(4-methyl-3-phenylpiperazin-1-yl)methyl]-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine?
The InChIKey is BIHYSFVZZWCCPS-UHFFFAOYSA-N. The full InChI is InChI=1S/2C23H26F3N5/c2*1-29-11-12-30(15-19(29)17-5-3-2-4-6-17)14-18-9-10-31-20(13-16-7-8-16)27-28-22(31)21(18)23(24,25)26/h2*2-6,9-10,16,19H,7-8,11-15H2,1H3.
What are the key properties of 3-(cyclopropylmethyl)-7-[(4-methyl-3-phenylpiperazin-1-yl)methyl]-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine?
3-(cyclopropylmethyl)-7-[(4-methyl-3-phenylpiperazin-1-yl)methyl]-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine has a molecular weight of 858.98 g/mol, XLogP of 8.38, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclopropylmethyl)-7-[(4-methyl-3-phenylpiperazin-1-yl)methyl]-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine is sourced from PubChem (CID 157358063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).