2-[bis(2-hydroxyethyl)amino]-6-[(4-fluoro-2-methylanilino)methyl]pyridine-4-carboxylic acid

C18H22FN3O4 — CID 44592262

IUPAC2-[bis(2-hydroxyethyl)amino]-6-[(4-fluoro-2-methylanilino)methyl]pyridine-4-carboxylic acid
SMILESCc1cc(F)ccc1NCc1cc(C(=O)O)cc(N(CCO)CCO)n1
InChIInChI=1S/C18H22FN3O4/c1-12-8-14(19)2-3-16(12)20-11-15-9-13(18(25)26)10-17(21-15)22(4-6-23)5-7-24/h2-3,8-10,20,23-24H,4-7,11H2,1H3,(H,25,26)
InChIKeyMHIUEWDBWZKZIG-UHFFFAOYSA-N
MW363.39 g/mol
LogP1.63
Rot. Bonds9

About 2-[bis(2-hydroxyethyl)amino]-6-[(4-fluoro-2-methylanilino)methyl]pyridine-4-carboxylic acid

2-[bis(2-hydroxyethyl)amino]-6-[(4-fluoro-2-methylanilino)methyl]pyridine-4-carboxylic acid (PubChem CID 44592262) has the molecular formula C18H22FN3O4 and a molecular weight of 363.39 g/mol. Its IUPAC name is 2-[bis(2-hydroxyethyl)amino]-6-[(4-fluoro-2-methylanilino)methyl]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-[bis(2-hydroxyethyl)amino]-6-[(4-fluoro-2-methylanilino)methyl]pyridine-4-carboxylic acid
PubChem CID44592262
Molecular FormulaC18H22FN3O4
Molecular Weight363.39 g/mol
Exact Mass363.16
IUPAC Name2-[bis(2-hydroxyethyl)amino]-6-[(4-fluoro-2-methylanilino)methyl]pyridine-4-carboxylic acid
SMILESCc1cc(F)ccc1NCc1cc(C(=O)O)cc(N(CCO)CCO)n1
InChIInChI=1S/C18H22FN3O4/c1-12-8-14(19)2-3-16(12)20-11-15-9-13(18(25)26)10-17(21-15)22(4-6-23)5-7-24/h2-3,8-10,20,23-24H,4-7,11H2,1H3,(H,25,26)
InChIKeyMHIUEWDBWZKZIG-UHFFFAOYSA-N
XLogP1.63
TPSA105.92 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.39
LogP ≤ 51.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[bis(2-hydroxyethyl)amino]-6-[(4-fluoro-2-methylanilino)methyl]pyridine-4-carboxylic acid?
The IUPAC name of 2-[bis(2-hydroxyethyl)amino]-6-[(4-fluoro-2-methylanilino)methyl]pyridine-4-carboxylic acid (CID 44592262) is 2-[bis(2-hydroxyethyl)amino]-6-[(4-fluoro-2-methylanilino)methyl]pyridine-4-carboxylic acid.
What is the SMILES notation for 2-[bis(2-hydroxyethyl)amino]-6-[(4-fluoro-2-methylanilino)methyl]pyridine-4-carboxylic acid?
The canonical SMILES for 2-[bis(2-hydroxyethyl)amino]-6-[(4-fluoro-2-methylanilino)methyl]pyridine-4-carboxylic acid is Cc1cc(F)ccc1NCc1cc(C(=O)O)cc(N(CCO)CCO)n1.
What is the InChIKey of 2-[bis(2-hydroxyethyl)amino]-6-[(4-fluoro-2-methylanilino)methyl]pyridine-4-carboxylic acid?
The InChIKey is MHIUEWDBWZKZIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN3O4/c1-12-8-14(19)2-3-16(12)20-11-15-9-13(18(25)26)10-17(21-15)22(4-6-23)5-7-24/h2-3,8-10,20,23-24H,4-7,11H2,1H3,(H,25,26).
What are the key properties of 2-[bis(2-hydroxyethyl)amino]-6-[(4-fluoro-2-methylanilino)methyl]pyridine-4-carboxylic acid?
2-[bis(2-hydroxyethyl)amino]-6-[(4-fluoro-2-methylanilino)methyl]pyridine-4-carboxylic acid has a molecular weight of 363.39 g/mol, XLogP of 1.63, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(2-hydroxyethyl)amino]-6-[(4-fluoro-2-methylanilino)methyl]pyridine-4-carboxylic acid is sourced from PubChem (CID 44592262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).