methyl 2-[[[4-[(4-fluorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]methylamino]methyl]-6-methylpyridine-4-carboxylate

C20H22FN5O2 — CID 118905903

IUPACmethyl 2-[[[4-[(4-fluorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]methylamino]methyl]-6-methylpyridine-4-carboxylate
SMILESCOC(=O)c1cc(C)nc(CNCc2nnc(C)n2Cc2ccc(F)cc2)c1
InChIInChI=1S/C20H22FN5O2/c1-13-8-16(20(27)28-3)9-18(23-13)10-22-11-19-25-24-14(2)26(19)12-15-4-6-17(21)7-5-15/h4-9,22H,10-12H2,1-3H3
InChIKeyNZIGFYVDBIOVTE-UHFFFAOYSA-N
MW383.43 g/mol
LogP2.55
Rot. Bonds7

About methyl 2-[[[4-[(4-fluorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]methylamino]methyl]-6-methylpyridine-4-carboxylate

methyl 2-[[[4-[(4-fluorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]methylamino]methyl]-6-methylpyridine-4-carboxylate (PubChem CID 118905903) has the molecular formula C20H22FN5O2 and a molecular weight of 383.43 g/mol. Its IUPAC name is methyl 2-[[[4-[(4-fluorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]methylamino]methyl]-6-methylpyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[[4-[(4-fluorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]methylamino]methyl]-6-methylpyridine-4-carboxylate
PubChem CID118905903
Molecular FormulaC20H22FN5O2
Molecular Weight383.43 g/mol
Exact Mass383.18
IUPAC Namemethyl 2-[[[4-[(4-fluorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]methylamino]methyl]-6-methylpyridine-4-carboxylate
SMILESCOC(=O)c1cc(C)nc(CNCc2nnc(C)n2Cc2ccc(F)cc2)c1
InChIInChI=1S/C20H22FN5O2/c1-13-8-16(20(27)28-3)9-18(23-13)10-22-11-19-25-24-14(2)26(19)12-15-4-6-17(21)7-5-15/h4-9,22H,10-12H2,1-3H3
InChIKeyNZIGFYVDBIOVTE-UHFFFAOYSA-N
XLogP2.55
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.43
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 2-[[[4-[(4-fluorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]methylamino]methyl]-6-methylpyridine-4-carboxylate with MolForge

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Related Compounds

Methyl 2-fluoro-4-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)methylamino]benzoate
CID 119043238
methyl 5-[(2R)-2-amino-3-(2,5-difluorophenyl)propyl]-3,4,6,10,11-pentazatricyclo[8.3.0.02,6]trideca-1(13),2,4,11-tetraene-12-carboxylate
CID 11495063
methyl 2-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]pyridine-4-carboxylate
CID 66978625
Methyl 6-{[({1-[(4-fluorophenyl)methyl]-5-(prop-1-en-2-yl)-1H-imidazol-2-yl}methyl)amino]methyl}-2-methylpyridine-4-carboxylate
CID 118905489
2-[[[5-(3-Amino-3-oxopropyl)-1-[(4-fluorophenyl)methyl]imidazol-2-yl]methylamino]methyl]-6-methylpyridine-4-carboxylic acid
CID 118905492
Methyl 2-(acetyloxymethyl)-6-[[[4-[(4-fluorophenyl)methyl]-5-(1-hydroxyethyl)-1,2,4-triazol-3-yl]methylamino]methyl]pyridine-4-carboxylate
CID 118905503
Methyl 6-{[({4-[(4-fluorophenyl)methyl]-5-(methylsulfanyl)-4H-1,2,4-triazol-3-yl}methyl)amino]methyl}-2-methylpyridine-4-carboxylate
CID 118905523
Methyl 2-[[[5-(3-amino-3-oxopropyl)-1-[(4-fluorophenyl)methyl]imidazol-2-yl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-6-methylpyridine-4-carboxylate
CID 118905527
Methyl 6-{[({5-ethyl-4-[(4-fluorophenyl)methyl]-4H-1,2,4-triazol-3-yl}methyl)amino]methyl}-2-methylpyridine-4-carboxylate
CID 118905548
2-[[[5-Ethyl-4-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]methylamino]methyl]-6-methylpyridine-4-carboxylic acid
CID 118905550
2-[[[4-[(4-Fluorophenyl)methyl]-5-(1-hydroxyethyl)-1,2,4-triazol-3-yl]methylamino]methyl]-6-methylpyridine-4-carboxylic acid
CID 118905566
Methyl 2-bromo-6-[[[1-[(4-fluorophenyl)methyl]imidazol-2-yl]methylamino]methyl]pyridine-4-carboxylate
CID 118905586

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[[4-[(4-fluorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]methylamino]methyl]-6-methylpyridine-4-carboxylate?
The IUPAC name of methyl 2-[[[4-[(4-fluorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]methylamino]methyl]-6-methylpyridine-4-carboxylate (CID 118905903) is methyl 2-[[[4-[(4-fluorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]methylamino]methyl]-6-methylpyridine-4-carboxylate.
What is the SMILES notation for methyl 2-[[[4-[(4-fluorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]methylamino]methyl]-6-methylpyridine-4-carboxylate?
The canonical SMILES for methyl 2-[[[4-[(4-fluorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]methylamino]methyl]-6-methylpyridine-4-carboxylate is COC(=O)c1cc(C)nc(CNCc2nnc(C)n2Cc2ccc(F)cc2)c1.
What is the InChIKey of methyl 2-[[[4-[(4-fluorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]methylamino]methyl]-6-methylpyridine-4-carboxylate?
The InChIKey is NZIGFYVDBIOVTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN5O2/c1-13-8-16(20(27)28-3)9-18(23-13)10-22-11-19-25-24-14(2)26(19)12-15-4-6-17(21)7-5-15/h4-9,22H,10-12H2,1-3H3.
What are the key properties of methyl 2-[[[4-[(4-fluorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]methylamino]methyl]-6-methylpyridine-4-carboxylate?
methyl 2-[[[4-[(4-fluorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]methylamino]methyl]-6-methylpyridine-4-carboxylate has a molecular weight of 383.43 g/mol, XLogP of 2.55, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[[4-[(4-fluorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]methylamino]methyl]-6-methylpyridine-4-carboxylate is sourced from PubChem (CID 118905903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).