2-amino-5-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]-N-(2-hydroxyethyl)-3-methanimidoylbenzamide

C22H21FN4O2 — CID 167217299

IUPAC2-amino-5-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]-N-(2-hydroxyethyl)-3-methanimidoylbenzamide
SMILES[H]/N=C/c1cc(-c2cccnc2-c2ccc(F)c(C)c2)cc(C(=O)NCCO)c1N
InChIInChI=1S/C22H21FN4O2/c1-13-9-14(4-5-19(13)23)21-17(3-2-6-26-21)15-10-16(12-24)20(25)18(11-15)22(29)27-7-8-28/h2-6,9-12,24,28H,7-8,25H2,1H3,(H,27,29)/b24-12+
InChIKeyDWXNZKPRWXDJDY-WYMPLXKRSA-N
MW392.43 g/mol
LogP3.17
Rot. Bonds6

About 2-amino-5-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]-N-(2-hydroxyethyl)-3-methanimidoylbenzamide

2-amino-5-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]-N-(2-hydroxyethyl)-3-methanimidoylbenzamide (PubChem CID 167217299) has the molecular formula C22H21FN4O2 and a molecular weight of 392.43 g/mol. Its IUPAC name is 2-amino-5-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]-N-(2-hydroxyethyl)-3-methanimidoylbenzamide.

Molecular Properties

Compound Name2-amino-5-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]-N-(2-hydroxyethyl)-3-methanimidoylbenzamide
PubChem CID167217299
Molecular FormulaC22H21FN4O2
Molecular Weight392.43 g/mol
Exact Mass392.16
IUPAC Name2-amino-5-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]-N-(2-hydroxyethyl)-3-methanimidoylbenzamide
SMILES[H]/N=C/c1cc(-c2cccnc2-c2ccc(F)c(C)c2)cc(C(=O)NCCO)c1N
InChIInChI=1S/C22H21FN4O2/c1-13-9-14(4-5-19(13)23)21-17(3-2-6-26-21)15-10-16(12-24)20(25)18(11-15)22(29)27-7-8-28/h2-6,9-12,24,28H,7-8,25H2,1H3,(H,27,29)/b24-12+
InChIKeyDWXNZKPRWXDJDY-WYMPLXKRSA-N
XLogP3.17
TPSA112.09 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.43
LogP ≤ 53.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]-N-(2-hydroxyethyl)-3-methanimidoylbenzamide?
The IUPAC name of 2-amino-5-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]-N-(2-hydroxyethyl)-3-methanimidoylbenzamide (CID 167217299) is 2-amino-5-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]-N-(2-hydroxyethyl)-3-methanimidoylbenzamide.
What is the SMILES notation for 2-amino-5-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]-N-(2-hydroxyethyl)-3-methanimidoylbenzamide?
The canonical SMILES for 2-amino-5-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]-N-(2-hydroxyethyl)-3-methanimidoylbenzamide is [H]/N=C/c1cc(-c2cccnc2-c2ccc(F)c(C)c2)cc(C(=O)NCCO)c1N.
What is the InChIKey of 2-amino-5-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]-N-(2-hydroxyethyl)-3-methanimidoylbenzamide?
The InChIKey is DWXNZKPRWXDJDY-WYMPLXKRSA-N. The full InChI is InChI=1S/C22H21FN4O2/c1-13-9-14(4-5-19(13)23)21-17(3-2-6-26-21)15-10-16(12-24)20(25)18(11-15)22(29)27-7-8-28/h2-6,9-12,24,28H,7-8,25H2,1H3,(H,27,29)/b24-12+.
What are the key properties of 2-amino-5-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]-N-(2-hydroxyethyl)-3-methanimidoylbenzamide?
2-amino-5-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]-N-(2-hydroxyethyl)-3-methanimidoylbenzamide has a molecular weight of 392.43 g/mol, XLogP of 3.17, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]-N-(2-hydroxyethyl)-3-methanimidoylbenzamide is sourced from PubChem (CID 167217299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).