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

C20H22FN5O2 — CID 118905550

IUPAC2-[[[5-ethyl-4-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]methylamino]methyl]-6-methylpyridine-4-carboxylic acid
SMILESCCc1nnc(CNCc2cc(C(=O)O)cc(C)n2)n1Cc1ccc(F)cc1
InChIInChI=1S/C20H22FN5O2/c1-3-18-24-25-19(26(18)12-14-4-6-16(21)7-5-14)11-22-10-17-9-15(20(27)28)8-13(2)23-17/h4-9,22H,3,10-12H2,1-2H3,(H,27,28)
InChIKeyWEOGTYVRAWMPHC-UHFFFAOYSA-N
MW383.43 g/mol
LogP2.72
Rot. Bonds8

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

2-[[[5-ethyl-4-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]methylamino]methyl]-6-methylpyridine-4-carboxylic acid (PubChem CID 118905550) has the molecular formula C20H22FN5O2 and a molecular weight of 383.43 g/mol. Its IUPAC name is 2-[[[5-ethyl-4-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]methylamino]methyl]-6-methylpyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-[[[5-ethyl-4-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]methylamino]methyl]-6-methylpyridine-4-carboxylic acid
PubChem CID118905550
Molecular FormulaC20H22FN5O2
Molecular Weight383.43 g/mol
Exact Mass383.18
IUPAC Name2-[[[5-ethyl-4-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]methylamino]methyl]-6-methylpyridine-4-carboxylic acid
SMILESCCc1nnc(CNCc2cc(C(=O)O)cc(C)n2)n1Cc1ccc(F)cc1
InChIInChI=1S/C20H22FN5O2/c1-3-18-24-25-19(26(18)12-14-4-6-16(21)7-5-14)11-22-10-17-9-15(20(27)28)8-13(2)23-17/h4-9,22H,3,10-12H2,1-2H3,(H,27,28)
InChIKeyWEOGTYVRAWMPHC-UHFFFAOYSA-N
XLogP2.72
TPSA92.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.43
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[[5-ethyl-4-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]methylamino]methyl]-6-methylpyridine-4-carboxylic acid?
The IUPAC name of 2-[[[5-ethyl-4-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]methylamino]methyl]-6-methylpyridine-4-carboxylic acid (CID 118905550) is 2-[[[5-ethyl-4-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]methylamino]methyl]-6-methylpyridine-4-carboxylic acid.
What is the SMILES notation for 2-[[[5-ethyl-4-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]methylamino]methyl]-6-methylpyridine-4-carboxylic acid?
The canonical SMILES for 2-[[[5-ethyl-4-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]methylamino]methyl]-6-methylpyridine-4-carboxylic acid is CCc1nnc(CNCc2cc(C(=O)O)cc(C)n2)n1Cc1ccc(F)cc1.
What is the InChIKey of 2-[[[5-ethyl-4-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]methylamino]methyl]-6-methylpyridine-4-carboxylic acid?
The InChIKey is WEOGTYVRAWMPHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN5O2/c1-3-18-24-25-19(26(18)12-14-4-6-16(21)7-5-14)11-22-10-17-9-15(20(27)28)8-13(2)23-17/h4-9,22H,3,10-12H2,1-2H3,(H,27,28).
What are the key properties of 2-[[[5-ethyl-4-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]methylamino]methyl]-6-methylpyridine-4-carboxylic acid?
2-[[[5-ethyl-4-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]methylamino]methyl]-6-methylpyridine-4-carboxylic acid has a molecular weight of 383.43 g/mol, XLogP of 2.72, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[5-ethyl-4-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]methylamino]methyl]-6-methylpyridine-4-carboxylic acid is sourced from PubChem (CID 118905550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).