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

C20H22FN5O3 — CID 118905566

IUPAC2-[[[4-[(4-fluorophenyl)methyl]-5-(1-hydroxyethyl)-1,2,4-triazol-3-yl]methylamino]methyl]-6-methylpyridine-4-carboxylic acid
SMILESCc1cc(C(=O)O)cc(CNCc2nnc(C(C)O)n2Cc2ccc(F)cc2)n1
InChIInChI=1S/C20H22FN5O3/c1-12-7-15(20(28)29)8-17(23-12)9-22-10-18-24-25-19(13(2)27)26(18)11-14-3-5-16(21)6-4-14/h3-8,13,22,27H,9-11H2,1-2H3,(H,28,29)
InChIKeyWGYLPGMHARAAHA-UHFFFAOYSA-N
MW399.43 g/mol
LogP2.21
Rot. Bonds8

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

2-[[[4-[(4-fluorophenyl)methyl]-5-(1-hydroxyethyl)-1,2,4-triazol-3-yl]methylamino]methyl]-6-methylpyridine-4-carboxylic acid (PubChem CID 118905566) has the molecular formula C20H22FN5O3 and a molecular weight of 399.43 g/mol. Its IUPAC name is 2-[[[4-[(4-fluorophenyl)methyl]-5-(1-hydroxyethyl)-1,2,4-triazol-3-yl]methylamino]methyl]-6-methylpyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-[[[4-[(4-fluorophenyl)methyl]-5-(1-hydroxyethyl)-1,2,4-triazol-3-yl]methylamino]methyl]-6-methylpyridine-4-carboxylic acid
PubChem CID118905566
Molecular FormulaC20H22FN5O3
Molecular Weight399.43 g/mol
Exact Mass399.17
IUPAC Name2-[[[4-[(4-fluorophenyl)methyl]-5-(1-hydroxyethyl)-1,2,4-triazol-3-yl]methylamino]methyl]-6-methylpyridine-4-carboxylic acid
SMILESCc1cc(C(=O)O)cc(CNCc2nnc(C(C)O)n2Cc2ccc(F)cc2)n1
InChIInChI=1S/C20H22FN5O3/c1-12-7-15(20(28)29)8-17(23-12)9-22-10-18-24-25-19(13(2)27)26(18)11-14-3-5-16(21)6-4-14/h3-8,13,22,27H,9-11H2,1-2H3,(H,28,29)
InChIKeyWGYLPGMHARAAHA-UHFFFAOYSA-N
XLogP2.21
TPSA113.16 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.43
LogP ≤ 52.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[[4-[(4-fluorophenyl)methyl]-5-(1-hydroxyethyl)-1,2,4-triazol-3-yl]methylamino]methyl]-6-methylpyridine-4-carboxylic acid?
The IUPAC name of 2-[[[4-[(4-fluorophenyl)methyl]-5-(1-hydroxyethyl)-1,2,4-triazol-3-yl]methylamino]methyl]-6-methylpyridine-4-carboxylic acid (CID 118905566) is 2-[[[4-[(4-fluorophenyl)methyl]-5-(1-hydroxyethyl)-1,2,4-triazol-3-yl]methylamino]methyl]-6-methylpyridine-4-carboxylic acid.
What is the SMILES notation for 2-[[[4-[(4-fluorophenyl)methyl]-5-(1-hydroxyethyl)-1,2,4-triazol-3-yl]methylamino]methyl]-6-methylpyridine-4-carboxylic acid?
The canonical SMILES for 2-[[[4-[(4-fluorophenyl)methyl]-5-(1-hydroxyethyl)-1,2,4-triazol-3-yl]methylamino]methyl]-6-methylpyridine-4-carboxylic acid is Cc1cc(C(=O)O)cc(CNCc2nnc(C(C)O)n2Cc2ccc(F)cc2)n1.
What is the InChIKey of 2-[[[4-[(4-fluorophenyl)methyl]-5-(1-hydroxyethyl)-1,2,4-triazol-3-yl]methylamino]methyl]-6-methylpyridine-4-carboxylic acid?
The InChIKey is WGYLPGMHARAAHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN5O3/c1-12-7-15(20(28)29)8-17(23-12)9-22-10-18-24-25-19(13(2)27)26(18)11-14-3-5-16(21)6-4-14/h3-8,13,22,27H,9-11H2,1-2H3,(H,28,29).
What are the key properties of 2-[[[4-[(4-fluorophenyl)methyl]-5-(1-hydroxyethyl)-1,2,4-triazol-3-yl]methylamino]methyl]-6-methylpyridine-4-carboxylic acid?
2-[[[4-[(4-fluorophenyl)methyl]-5-(1-hydroxyethyl)-1,2,4-triazol-3-yl]methylamino]methyl]-6-methylpyridine-4-carboxylic acid has a molecular weight of 399.43 g/mol, XLogP of 2.21, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[4-[(4-fluorophenyl)methyl]-5-(1-hydroxyethyl)-1,2,4-triazol-3-yl]methylamino]methyl]-6-methylpyridine-4-carboxylic acid is sourced from PubChem (CID 118905566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).