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

C44H48F5N9 — CID 161391549

IUPAC3-(cyclopropylmethyl)-7-[[4-(2,4-difluorophenyl)piperazin-1-yl]methyl]-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine;3-(cyclopropylmethyl)-8-methyl-7-(4-phenylpiperidin-1-yl)-[1,2,4]triazolo[4,3-a]pyridine
SMILESCc1c(N2CCC(c3ccccc3)CC2)ccn2c(CC3CC3)nnc12.Fc1ccc(N2CCN(Cc3ccn4c(CC5CC5)nnc4c3C(F)(F)F)CC2)c(F)c1
InChIInChI=1S/C22H22F5N5.C22H26N4/c23-16-3-4-18(17(24)12-16)31-9-7-30(8-10-31)13-15-5-6-32-19(11-14-1-2-14)28-29-21(32)20(15)22(25,26)27;1-16-20(11-14-26-21(15-17-7-8-17)23-24-22(16)26)25-12-9-19(10-13-25)18-5-3-2-4-6-18/h3-6,12,14H,1-2,7-11,13H2;2-6,11,14,17,19H,7-10,12-13,15H2,1H3
InChIKeyVTAZXRPEIQIKPD-UHFFFAOYSA-N
MW797.92 g/mol
LogP8.68
Rot. Bonds9

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

3-(cyclopropylmethyl)-7-[[4-(2,4-difluorophenyl)piperazin-1-yl]methyl]-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine;3-(cyclopropylmethyl)-8-methyl-7-(4-phenylpiperidin-1-yl)-[1,2,4]triazolo[4,3-a]pyridine (PubChem CID 161391549) has the molecular formula C44H48F5N9 and a molecular weight of 797.92 g/mol. Its IUPAC name is 3-(cyclopropylmethyl)-7-[[4-(2,4-difluorophenyl)piperazin-1-yl]methyl]-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine;3-(cyclopropylmethyl)-8-methyl-7-(4-phenylpiperidin-1-yl)-[1,2,4]triazolo[4,3-a]pyridine.

Molecular Properties

Compound Name3-(cyclopropylmethyl)-7-[[4-(2,4-difluorophenyl)piperazin-1-yl]methyl]-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine;3-(cyclopropylmethyl)-8-methyl-7-(4-phenylpiperidin-1-yl)-[1,2,4]triazolo[4,3-a]pyridine
PubChem CID161391549
Molecular FormulaC44H48F5N9
Molecular Weight797.92 g/mol
Exact Mass797.40
IUPAC Name3-(cyclopropylmethyl)-7-[[4-(2,4-difluorophenyl)piperazin-1-yl]methyl]-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine;3-(cyclopropylmethyl)-8-methyl-7-(4-phenylpiperidin-1-yl)-[1,2,4]triazolo[4,3-a]pyridine
SMILESCc1c(N2CCC(c3ccccc3)CC2)ccn2c(CC3CC3)nnc12.Fc1ccc(N2CCN(Cc3ccn4c(CC5CC5)nnc4c3C(F)(F)F)CC2)c(F)c1
InChIInChI=1S/C22H22F5N5.C22H26N4/c23-16-3-4-18(17(24)12-16)31-9-7-30(8-10-31)13-15-5-6-32-19(11-14-1-2-14)28-29-21(32)20(15)22(25,26)27;1-16-20(11-14-26-21(15-17-7-8-17)23-24-22(16)26)25-12-9-19(10-13-25)18-5-3-2-4-6-18/h3-6,12,14H,1-2,7-11,13H2;2-6,11,14,17,19H,7-10,12-13,15H2,1H3
InChIKeyVTAZXRPEIQIKPD-UHFFFAOYSA-N
XLogP8.68
TPSA70.10 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500797.92
LogP ≤ 58.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 3-(cyclopropylmethyl)-7-[[4-(2,4-difluorophenyl)piperazin-1-yl]methyl]-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine;3-(cyclopropylmethyl)-8-methyl-7-(4-phenylpiperidin-1-yl)-[1,2,4]triazolo[4,3-a]pyridine with MolForge

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Related Compounds

Jnj-42153605
CID 49765871
1-Phenyl-4-[4-[phenyl(3-pyridyl)methyl]piperazin-1-yl]pyrazolo[3,4-d]pyrimidine
CID 3011480
1-Phenyl-4-[4-[phenyl(4-pyridyl)methyl]piperazin-1-yl]pyrazolo[3,4-d]pyrimidine
CID 3011481
3-methyl-9-phenyl-8-(4-((4-(5-(pyridin-2-yl)-1H-1,2,4-triazol-3-yl)piperidin-1-yl)methyl)phenyl)-[1,2,4]triazolo[3,4-f][1,6]naphthyridine
CID 15979148
9-phenyl-8-(4-((4-(4-(pyridin-2-yl)-1H-imidazol-1-yl)piperidin-1-yl)methyl)phenyl)-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-3-amine
CID 15979150
1,2,4-Triazolo[3,4-f][1,6]naphthyridine, 9-phenyl-8-[4-[[4-[5-(2-pyridinyl)-1H-1,2,4-triazol-3-yl]-1-piperidinyl]methyl]phenyl]-
CID 15979276
9-phenyl-8-(4-((4-(5-(pyridin-2-yl)-1H-1,2,4-triazol-3-yl)piperidin-1-yl)methyl)phenyl)-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-3-amine
CID 16091080
3-((4-methylpiperazin-1-yl)methyl)-9-phenyl-8-(4-((4-(5-(pyridin-2-yl)-1H-1,2,4-triazol-3-yl)piperidin-1-yl)methyl)phenyl)-[1,2,4]triazolo[3,4-f][1,6]naphthyridine
CID 44572054
3-(Cyclopropylmethyl)-7-((4-(2,4-difluorophenyl)piperazin-1-yl)methyl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine
CID 49822116
3-(Cyclopropylmethyl)-7-[(4-fluoro-4-phenylpiperidin-1-yl)methyl]-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine
CID 49822195
3-Ethyl-7-(4-phenylpiperidin-1-yl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine
CID 57459500
3-Butyl-7-(4-phenylpiperidin-1-yl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine
CID 57459501

Frequently Asked Questions

What is the IUPAC name of 3-(cyclopropylmethyl)-7-[[4-(2,4-difluorophenyl)piperazin-1-yl]methyl]-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine;3-(cyclopropylmethyl)-8-methyl-7-(4-phenylpiperidin-1-yl)-[1,2,4]triazolo[4,3-a]pyridine?
The IUPAC name of 3-(cyclopropylmethyl)-7-[[4-(2,4-difluorophenyl)piperazin-1-yl]methyl]-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine;3-(cyclopropylmethyl)-8-methyl-7-(4-phenylpiperidin-1-yl)-[1,2,4]triazolo[4,3-a]pyridine (CID 161391549) is 3-(cyclopropylmethyl)-7-[[4-(2,4-difluorophenyl)piperazin-1-yl]methyl]-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine;3-(cyclopropylmethyl)-8-methyl-7-(4-phenylpiperidin-1-yl)-[1,2,4]triazolo[4,3-a]pyridine.
What is the SMILES notation for 3-(cyclopropylmethyl)-7-[[4-(2,4-difluorophenyl)piperazin-1-yl]methyl]-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine;3-(cyclopropylmethyl)-8-methyl-7-(4-phenylpiperidin-1-yl)-[1,2,4]triazolo[4,3-a]pyridine?
The canonical SMILES for 3-(cyclopropylmethyl)-7-[[4-(2,4-difluorophenyl)piperazin-1-yl]methyl]-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine;3-(cyclopropylmethyl)-8-methyl-7-(4-phenylpiperidin-1-yl)-[1,2,4]triazolo[4,3-a]pyridine is Cc1c(N2CCC(c3ccccc3)CC2)ccn2c(CC3CC3)nnc12.Fc1ccc(N2CCN(Cc3ccn4c(CC5CC5)nnc4c3C(F)(F)F)CC2)c(F)c1.
What is the InChIKey of 3-(cyclopropylmethyl)-7-[[4-(2,4-difluorophenyl)piperazin-1-yl]methyl]-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine;3-(cyclopropylmethyl)-8-methyl-7-(4-phenylpiperidin-1-yl)-[1,2,4]triazolo[4,3-a]pyridine?
The InChIKey is VTAZXRPEIQIKPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F5N5.C22H26N4/c23-16-3-4-18(17(24)12-16)31-9-7-30(8-10-31)13-15-5-6-32-19(11-14-1-2-14)28-29-21(32)20(15)22(25,26)27;1-16-20(11-14-26-21(15-17-7-8-17)23-24-22(16)26)25-12-9-19(10-13-25)18-5-3-2-4-6-18/h3-6,12,14H,1-2,7-11,13H2;2-6,11,14,17,19H,7-10,12-13,15H2,1H3.
What are the key properties of 3-(cyclopropylmethyl)-7-[[4-(2,4-difluorophenyl)piperazin-1-yl]methyl]-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine;3-(cyclopropylmethyl)-8-methyl-7-(4-phenylpiperidin-1-yl)-[1,2,4]triazolo[4,3-a]pyridine?
3-(cyclopropylmethyl)-7-[[4-(2,4-difluorophenyl)piperazin-1-yl]methyl]-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine;3-(cyclopropylmethyl)-8-methyl-7-(4-phenylpiperidin-1-yl)-[1,2,4]triazolo[4,3-a]pyridine has a molecular weight of 797.92 g/mol, XLogP of 8.68, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclopropylmethyl)-7-[[4-(2,4-difluorophenyl)piperazin-1-yl]methyl]-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine;3-(cyclopropylmethyl)-8-methyl-7-(4-phenylpiperidin-1-yl)-[1,2,4]triazolo[4,3-a]pyridine is sourced from PubChem (CID 161391549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).