2-[(4-fluoro-2-methylanilino)methyl]-N-(2-hydroxyethyl)-6-(2-hydroxyethylamino)pyridine-4-carboxamide

C18H23FN4O3 — CID 44592339

IUPAC2-[(4-fluoro-2-methylanilino)methyl]-N-(2-hydroxyethyl)-6-(2-hydroxyethylamino)pyridine-4-carboxamide
SMILESCc1cc(F)ccc1NCc1cc(C(=O)NCCO)cc(NCCO)n1
InChIInChI=1S/C18H23FN4O3/c1-12-8-14(19)2-3-16(12)22-11-15-9-13(18(26)21-5-7-25)10-17(23-15)20-4-6-24/h2-3,8-10,22,24-25H,4-7,11H2,1H3,(H,20,23)(H,21,26)
InChIKeyYLPGGNXEZHUECX-UHFFFAOYSA-N
MW362.41 g/mol
LogP1.27
Rot. Bonds9

About 2-[(4-fluoro-2-methylanilino)methyl]-N-(2-hydroxyethyl)-6-(2-hydroxyethylamino)pyridine-4-carboxamide

2-[(4-fluoro-2-methylanilino)methyl]-N-(2-hydroxyethyl)-6-(2-hydroxyethylamino)pyridine-4-carboxamide (PubChem CID 44592339) has the molecular formula C18H23FN4O3 and a molecular weight of 362.41 g/mol. Its IUPAC name is 2-[(4-fluoro-2-methylanilino)methyl]-N-(2-hydroxyethyl)-6-(2-hydroxyethylamino)pyridine-4-carboxamide.

Molecular Properties

Compound Name2-[(4-fluoro-2-methylanilino)methyl]-N-(2-hydroxyethyl)-6-(2-hydroxyethylamino)pyridine-4-carboxamide
PubChem CID44592339
Molecular FormulaC18H23FN4O3
Molecular Weight362.41 g/mol
Exact Mass362.18
IUPAC Name2-[(4-fluoro-2-methylanilino)methyl]-N-(2-hydroxyethyl)-6-(2-hydroxyethylamino)pyridine-4-carboxamide
SMILESCc1cc(F)ccc1NCc1cc(C(=O)NCCO)cc(NCCO)n1
InChIInChI=1S/C18H23FN4O3/c1-12-8-14(19)2-3-16(12)22-11-15-9-13(18(26)21-5-7-25)10-17(23-15)20-4-6-24/h2-3,8-10,22,24-25H,4-7,11H2,1H3,(H,20,23)(H,21,26)
InChIKeyYLPGGNXEZHUECX-UHFFFAOYSA-N
XLogP1.27
TPSA106.51 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.41
LogP ≤ 51.27
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluoro-2-methylanilino)methyl]-N-(2-hydroxyethyl)-6-(2-hydroxyethylamino)pyridine-4-carboxamide?
The IUPAC name of 2-[(4-fluoro-2-methylanilino)methyl]-N-(2-hydroxyethyl)-6-(2-hydroxyethylamino)pyridine-4-carboxamide (CID 44592339) is 2-[(4-fluoro-2-methylanilino)methyl]-N-(2-hydroxyethyl)-6-(2-hydroxyethylamino)pyridine-4-carboxamide.
What is the SMILES notation for 2-[(4-fluoro-2-methylanilino)methyl]-N-(2-hydroxyethyl)-6-(2-hydroxyethylamino)pyridine-4-carboxamide?
The canonical SMILES for 2-[(4-fluoro-2-methylanilino)methyl]-N-(2-hydroxyethyl)-6-(2-hydroxyethylamino)pyridine-4-carboxamide is Cc1cc(F)ccc1NCc1cc(C(=O)NCCO)cc(NCCO)n1.
What is the InChIKey of 2-[(4-fluoro-2-methylanilino)methyl]-N-(2-hydroxyethyl)-6-(2-hydroxyethylamino)pyridine-4-carboxamide?
The InChIKey is YLPGGNXEZHUECX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23FN4O3/c1-12-8-14(19)2-3-16(12)22-11-15-9-13(18(26)21-5-7-25)10-17(23-15)20-4-6-24/h2-3,8-10,22,24-25H,4-7,11H2,1H3,(H,20,23)(H,21,26).
What are the key properties of 2-[(4-fluoro-2-methylanilino)methyl]-N-(2-hydroxyethyl)-6-(2-hydroxyethylamino)pyridine-4-carboxamide?
2-[(4-fluoro-2-methylanilino)methyl]-N-(2-hydroxyethyl)-6-(2-hydroxyethylamino)pyridine-4-carboxamide has a molecular weight of 362.41 g/mol, XLogP of 1.27, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluoro-2-methylanilino)methyl]-N-(2-hydroxyethyl)-6-(2-hydroxyethylamino)pyridine-4-carboxamide is sourced from PubChem (CID 44592339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).