5-fluoro-2-[[[3-(1-methylimidazol-4-yl)-2-pyridinyl]amino]methyl]phenol

C16H15FN4O — CID 171807266

IUPAC5-fluoro-2-[[[3-(1-methylimidazol-4-yl)-2-pyridinyl]amino]methyl]phenol
SMILESCn1cnc(-c2cccnc2NCc2ccc(F)cc2O)c1
InChIInChI=1S/C16H15FN4O/c1-21-9-14(20-10-21)13-3-2-6-18-16(13)19-8-11-4-5-12(17)7-15(11)22/h2-7,9-10,22H,8H2,1H3,(H,18,19)
InChIKeyWGRBHYYGVXFACE-UHFFFAOYSA-N
MW298.32 g/mol
LogP2.94
Rot. Bonds4

About 5-fluoro-2-[[[3-(1-methylimidazol-4-yl)-2-pyridinyl]amino]methyl]phenol

5-fluoro-2-[[[3-(1-methylimidazol-4-yl)-2-pyridinyl]amino]methyl]phenol (PubChem CID 171807266) has the molecular formula C16H15FN4O and a molecular weight of 298.32 g/mol. Its IUPAC name is 5-fluoro-2-[[[3-(1-methylimidazol-4-yl)-2-pyridinyl]amino]methyl]phenol.

Molecular Properties

Compound Name5-fluoro-2-[[[3-(1-methylimidazol-4-yl)-2-pyridinyl]amino]methyl]phenol
PubChem CID171807266
Molecular FormulaC16H15FN4O
Molecular Weight298.32 g/mol
Exact Mass298.12
IUPAC Name5-fluoro-2-[[[3-(1-methylimidazol-4-yl)-2-pyridinyl]amino]methyl]phenol
SMILESCn1cnc(-c2cccnc2NCc2ccc(F)cc2O)c1
InChIInChI=1S/C16H15FN4O/c1-21-9-14(20-10-21)13-3-2-6-18-16(13)19-8-11-4-5-12(17)7-15(11)22/h2-7,9-10,22H,8H2,1H3,(H,18,19)
InChIKeyWGRBHYYGVXFACE-UHFFFAOYSA-N
XLogP2.94
TPSA62.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.32
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[[[3-(1-methylimidazol-4-yl)-2-pyridinyl]amino]methyl]phenol?
The IUPAC name of 5-fluoro-2-[[[3-(1-methylimidazol-4-yl)-2-pyridinyl]amino]methyl]phenol (CID 171807266) is 5-fluoro-2-[[[3-(1-methylimidazol-4-yl)-2-pyridinyl]amino]methyl]phenol.
What is the SMILES notation for 5-fluoro-2-[[[3-(1-methylimidazol-4-yl)-2-pyridinyl]amino]methyl]phenol?
The canonical SMILES for 5-fluoro-2-[[[3-(1-methylimidazol-4-yl)-2-pyridinyl]amino]methyl]phenol is Cn1cnc(-c2cccnc2NCc2ccc(F)cc2O)c1.
What is the InChIKey of 5-fluoro-2-[[[3-(1-methylimidazol-4-yl)-2-pyridinyl]amino]methyl]phenol?
The InChIKey is WGRBHYYGVXFACE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN4O/c1-21-9-14(20-10-21)13-3-2-6-18-16(13)19-8-11-4-5-12(17)7-15(11)22/h2-7,9-10,22H,8H2,1H3,(H,18,19).
What are the key properties of 5-fluoro-2-[[[3-(1-methylimidazol-4-yl)-2-pyridinyl]amino]methyl]phenol?
5-fluoro-2-[[[3-(1-methylimidazol-4-yl)-2-pyridinyl]amino]methyl]phenol has a molecular weight of 298.32 g/mol, XLogP of 2.94, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[[[3-(1-methylimidazol-4-yl)-2-pyridinyl]amino]methyl]phenol is sourced from PubChem (CID 171807266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).