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

C21H23FN4O3 — CID 121269175

IUPAC2-[[[1-[(4-fluorophenyl)methyl]-5-(1-hydroxyethyl)imidazol-2-yl]methylamino]methyl]-6-methylpyridine-4-carboxylic acid
SMILESCc1cc(C(=O)O)cc(CNCc2ncc(C(C)O)n2Cc2ccc(F)cc2)n1
InChIInChI=1S/C21H23FN4O3/c1-13-7-16(21(28)29)8-18(25-13)9-23-11-20-24-10-19(14(2)27)26(20)12-15-3-5-17(22)6-4-15/h3-8,10,14,23,27H,9,11-12H2,1-2H3,(H,28,29)
InChIKeyPCQXYNWYSZLSOY-UHFFFAOYSA-N
MW398.44 g/mol
LogP2.82
Rot. Bonds8

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

2-[[[1-[(4-fluorophenyl)methyl]-5-(1-hydroxyethyl)imidazol-2-yl]methylamino]methyl]-6-methylpyridine-4-carboxylic acid (PubChem CID 121269175) has the molecular formula C21H23FN4O3 and a molecular weight of 398.44 g/mol. Its IUPAC name is 2-[[[1-[(4-fluorophenyl)methyl]-5-(1-hydroxyethyl)imidazol-2-yl]methylamino]methyl]-6-methylpyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-[[[1-[(4-fluorophenyl)methyl]-5-(1-hydroxyethyl)imidazol-2-yl]methylamino]methyl]-6-methylpyridine-4-carboxylic acid
PubChem CID121269175
Molecular FormulaC21H23FN4O3
Molecular Weight398.44 g/mol
Exact Mass398.18
IUPAC Name2-[[[1-[(4-fluorophenyl)methyl]-5-(1-hydroxyethyl)imidazol-2-yl]methylamino]methyl]-6-methylpyridine-4-carboxylic acid
SMILESCc1cc(C(=O)O)cc(CNCc2ncc(C(C)O)n2Cc2ccc(F)cc2)n1
InChIInChI=1S/C21H23FN4O3/c1-13-7-16(21(28)29)8-18(25-13)9-23-11-20-24-10-19(14(2)27)26(20)12-15-3-5-17(22)6-4-15/h3-8,10,14,23,27H,9,11-12H2,1-2H3,(H,28,29)
InChIKeyPCQXYNWYSZLSOY-UHFFFAOYSA-N
XLogP2.82
TPSA100.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.44
LogP ≤ 52.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[[1-[(4-fluorophenyl)methyl]-5-(1-hydroxyethyl)imidazol-2-yl]methylamino]methyl]-6-methylpyridine-4-carboxylic acid?
The IUPAC name of 2-[[[1-[(4-fluorophenyl)methyl]-5-(1-hydroxyethyl)imidazol-2-yl]methylamino]methyl]-6-methylpyridine-4-carboxylic acid (CID 121269175) is 2-[[[1-[(4-fluorophenyl)methyl]-5-(1-hydroxyethyl)imidazol-2-yl]methylamino]methyl]-6-methylpyridine-4-carboxylic acid.
What is the SMILES notation for 2-[[[1-[(4-fluorophenyl)methyl]-5-(1-hydroxyethyl)imidazol-2-yl]methylamino]methyl]-6-methylpyridine-4-carboxylic acid?
The canonical SMILES for 2-[[[1-[(4-fluorophenyl)methyl]-5-(1-hydroxyethyl)imidazol-2-yl]methylamino]methyl]-6-methylpyridine-4-carboxylic acid is Cc1cc(C(=O)O)cc(CNCc2ncc(C(C)O)n2Cc2ccc(F)cc2)n1.
What is the InChIKey of 2-[[[1-[(4-fluorophenyl)methyl]-5-(1-hydroxyethyl)imidazol-2-yl]methylamino]methyl]-6-methylpyridine-4-carboxylic acid?
The InChIKey is PCQXYNWYSZLSOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN4O3/c1-13-7-16(21(28)29)8-18(25-13)9-23-11-20-24-10-19(14(2)27)26(20)12-15-3-5-17(22)6-4-15/h3-8,10,14,23,27H,9,11-12H2,1-2H3,(H,28,29).
What are the key properties of 2-[[[1-[(4-fluorophenyl)methyl]-5-(1-hydroxyethyl)imidazol-2-yl]methylamino]methyl]-6-methylpyridine-4-carboxylic acid?
2-[[[1-[(4-fluorophenyl)methyl]-5-(1-hydroxyethyl)imidazol-2-yl]methylamino]methyl]-6-methylpyridine-4-carboxylic acid has a molecular weight of 398.44 g/mol, XLogP of 2.82, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[1-[(4-fluorophenyl)methyl]-5-(1-hydroxyethyl)imidazol-2-yl]methylamino]methyl]-6-methylpyridine-4-carboxylic acid is sourced from PubChem (CID 121269175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).