2-[(4-fluoro-2-methylanilino)methyl]-6-(3-hydroxypyrrolidin-1-yl)pyridine-4-carboxylic acid

C18H20FN3O3 — CID 44592259

IUPAC2-[(4-fluoro-2-methylanilino)methyl]-6-(3-hydroxypyrrolidin-1-yl)pyridine-4-carboxylic acid
SMILESCc1cc(F)ccc1NCc1cc(C(=O)O)cc(N2CCC(O)C2)n1
InChIInChI=1S/C18H20FN3O3/c1-11-6-13(19)2-3-16(11)20-9-14-7-12(18(24)25)8-17(21-14)22-5-4-15(23)10-22/h2-3,6-8,15,20,23H,4-5,9-10H2,1H3,(H,24,25)
InChIKeyMQOQRZFCMHSVRA-UHFFFAOYSA-N
MW345.37 g/mol
LogP2.41
Rot. Bonds5

About 2-[(4-fluoro-2-methylanilino)methyl]-6-(3-hydroxypyrrolidin-1-yl)pyridine-4-carboxylic acid

2-[(4-fluoro-2-methylanilino)methyl]-6-(3-hydroxypyrrolidin-1-yl)pyridine-4-carboxylic acid (PubChem CID 44592259) has the molecular formula C18H20FN3O3 and a molecular weight of 345.37 g/mol. Its IUPAC name is 2-[(4-fluoro-2-methylanilino)methyl]-6-(3-hydroxypyrrolidin-1-yl)pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-[(4-fluoro-2-methylanilino)methyl]-6-(3-hydroxypyrrolidin-1-yl)pyridine-4-carboxylic acid
PubChem CID44592259
Molecular FormulaC18H20FN3O3
Molecular Weight345.37 g/mol
Exact Mass345.15
IUPAC Name2-[(4-fluoro-2-methylanilino)methyl]-6-(3-hydroxypyrrolidin-1-yl)pyridine-4-carboxylic acid
SMILESCc1cc(F)ccc1NCc1cc(C(=O)O)cc(N2CCC(O)C2)n1
InChIInChI=1S/C18H20FN3O3/c1-11-6-13(19)2-3-16(11)20-9-14-7-12(18(24)25)8-17(21-14)22-5-4-15(23)10-22/h2-3,6-8,15,20,23H,4-5,9-10H2,1H3,(H,24,25)
InChIKeyMQOQRZFCMHSVRA-UHFFFAOYSA-N
XLogP2.41
TPSA85.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.37
LogP ≤ 52.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluoro-2-methylanilino)methyl]-6-(3-hydroxypyrrolidin-1-yl)pyridine-4-carboxylic acid?
The IUPAC name of 2-[(4-fluoro-2-methylanilino)methyl]-6-(3-hydroxypyrrolidin-1-yl)pyridine-4-carboxylic acid (CID 44592259) is 2-[(4-fluoro-2-methylanilino)methyl]-6-(3-hydroxypyrrolidin-1-yl)pyridine-4-carboxylic acid.
What is the SMILES notation for 2-[(4-fluoro-2-methylanilino)methyl]-6-(3-hydroxypyrrolidin-1-yl)pyridine-4-carboxylic acid?
The canonical SMILES for 2-[(4-fluoro-2-methylanilino)methyl]-6-(3-hydroxypyrrolidin-1-yl)pyridine-4-carboxylic acid is Cc1cc(F)ccc1NCc1cc(C(=O)O)cc(N2CCC(O)C2)n1.
What is the InChIKey of 2-[(4-fluoro-2-methylanilino)methyl]-6-(3-hydroxypyrrolidin-1-yl)pyridine-4-carboxylic acid?
The InChIKey is MQOQRZFCMHSVRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN3O3/c1-11-6-13(19)2-3-16(11)20-9-14-7-12(18(24)25)8-17(21-14)22-5-4-15(23)10-22/h2-3,6-8,15,20,23H,4-5,9-10H2,1H3,(H,24,25).
What are the key properties of 2-[(4-fluoro-2-methylanilino)methyl]-6-(3-hydroxypyrrolidin-1-yl)pyridine-4-carboxylic acid?
2-[(4-fluoro-2-methylanilino)methyl]-6-(3-hydroxypyrrolidin-1-yl)pyridine-4-carboxylic acid has a molecular weight of 345.37 g/mol, XLogP of 2.41, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluoro-2-methylanilino)methyl]-6-(3-hydroxypyrrolidin-1-yl)pyridine-4-carboxylic acid is sourced from PubChem (CID 44592259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).