5-fluoro-2-[4-(3-oxomorpholin-4-yl)anilino]pyridine-3-carboxylic acid;6-methyl-2-[4-(3-oxomorpholin-4-yl)anilino]pyridine-3-carboxylic acid;2-[4-(3-oxomorpholin-4-yl)anilino]pyridine-3-carboxylic acid

C49H46FN9O12 — CID 159869951

IUPAC5-fluoro-2-[4-(3-oxomorpholin-4-yl)anilino]pyridine-3-carboxylic acid;6-methyl-2-[4-(3-oxomorpholin-4-yl)anilino]pyridine-3-carboxylic acid;2-[4-(3-oxomorpholin-4-yl)anilino]pyridine-3-carboxylic acid
SMILESCc1ccc(C(=O)O)c(Nc2ccc(N3CCOCC3=O)cc2)n1.O=C(O)c1cc(F)cnc1Nc1ccc(N2CCOCC2=O)cc1.O=C(O)c1cccnc1Nc1ccc(N2CCOCC2=O)cc1
InChIInChI=1S/C17H17N3O4.C16H14FN3O4.C16H15N3O4/c1-11-2-7-14(17(22)23)16(18-11)19-12-3-5-13(6-4-12)20-8-9-24-10-15(20)21;17-10-7-13(16(22)23)15(18-8-10)19-11-1-3-12(4-2-11)20-5-6-24-9-14(20)21;20-14-10-23-9-8-19(14)12-5-3-11(4-6-12)18-15-13(16(21)22)2-1-7-17-15/h2-7H,8-10H2,1H3,(H,18,19)(H,22,23);1-4,7-8H,5-6,9H2,(H,18,19)(H,22,23);1-7H,8-10H2,(H,17,18)(H,21,22)
InChIKeyNSFGAGWYQJUEHQ-UHFFFAOYSA-N
MW971.96 g/mol
LogP6.11
Rot. Bonds12

About 5-fluoro-2-[4-(3-oxomorpholin-4-yl)anilino]pyridine-3-carboxylic acid;6-methyl-2-[4-(3-oxomorpholin-4-yl)anilino]pyridine-3-carboxylic acid;2-[4-(3-oxomorpholin-4-yl)anilino]pyridine-3-carboxylic acid

5-fluoro-2-[4-(3-oxomorpholin-4-yl)anilino]pyridine-3-carboxylic acid;6-methyl-2-[4-(3-oxomorpholin-4-yl)anilino]pyridine-3-carboxylic acid;2-[4-(3-oxomorpholin-4-yl)anilino]pyridine-3-carboxylic acid (PubChem CID 159869951) has the molecular formula C49H46FN9O12 and a molecular weight of 971.96 g/mol. Its IUPAC name is 5-fluoro-2-[4-(3-oxomorpholin-4-yl)anilino]pyridine-3-carboxylic acid;6-methyl-2-[4-(3-oxomorpholin-4-yl)anilino]pyridine-3-carboxylic acid;2-[4-(3-oxomorpholin-4-yl)anilino]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-fluoro-2-[4-(3-oxomorpholin-4-yl)anilino]pyridine-3-carboxylic acid;6-methyl-2-[4-(3-oxomorpholin-4-yl)anilino]pyridine-3-carboxylic acid;2-[4-(3-oxomorpholin-4-yl)anilino]pyridine-3-carboxylic acid
PubChem CID159869951
Molecular FormulaC49H46FN9O12
Molecular Weight971.96 g/mol
Exact Mass971.32
IUPAC Name5-fluoro-2-[4-(3-oxomorpholin-4-yl)anilino]pyridine-3-carboxylic acid;6-methyl-2-[4-(3-oxomorpholin-4-yl)anilino]pyridine-3-carboxylic acid;2-[4-(3-oxomorpholin-4-yl)anilino]pyridine-3-carboxylic acid
SMILESCc1ccc(C(=O)O)c(Nc2ccc(N3CCOCC3=O)cc2)n1.O=C(O)c1cc(F)cnc1Nc1ccc(N2CCOCC2=O)cc1.O=C(O)c1cccnc1Nc1ccc(N2CCOCC2=O)cc1
InChIInChI=1S/C17H17N3O4.C16H14FN3O4.C16H15N3O4/c1-11-2-7-14(17(22)23)16(18-11)19-12-3-5-13(6-4-12)20-8-9-24-10-15(20)21;17-10-7-13(16(22)23)15(18-8-10)19-11-1-3-12(4-2-11)20-5-6-24-9-14(20)21;20-14-10-23-9-8-19(14)12-5-3-11(4-6-12)18-15-13(16(21)22)2-1-7-17-15/h2-7H,8-10H2,1H3,(H,18,19)(H,22,23);1-4,7-8H,5-6,9H2,(H,18,19)(H,22,23);1-7H,8-10H2,(H,17,18)(H,21,22)
InChIKeyNSFGAGWYQJUEHQ-UHFFFAOYSA-N
XLogP6.11
TPSA275.28 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds12
Heavy Atoms71
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500971.96
LogP ≤ 56.11
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1015

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[4-(3-oxomorpholin-4-yl)anilino]pyridine-3-carboxylic acid;6-methyl-2-[4-(3-oxomorpholin-4-yl)anilino]pyridine-3-carboxylic acid;2-[4-(3-oxomorpholin-4-yl)anilino]pyridine-3-carboxylic acid?
The IUPAC name of 5-fluoro-2-[4-(3-oxomorpholin-4-yl)anilino]pyridine-3-carboxylic acid;6-methyl-2-[4-(3-oxomorpholin-4-yl)anilino]pyridine-3-carboxylic acid;2-[4-(3-oxomorpholin-4-yl)anilino]pyridine-3-carboxylic acid (CID 159869951) is 5-fluoro-2-[4-(3-oxomorpholin-4-yl)anilino]pyridine-3-carboxylic acid;6-methyl-2-[4-(3-oxomorpholin-4-yl)anilino]pyridine-3-carboxylic acid;2-[4-(3-oxomorpholin-4-yl)anilino]pyridine-3-carboxylic acid.
What is the SMILES notation for 5-fluoro-2-[4-(3-oxomorpholin-4-yl)anilino]pyridine-3-carboxylic acid;6-methyl-2-[4-(3-oxomorpholin-4-yl)anilino]pyridine-3-carboxylic acid;2-[4-(3-oxomorpholin-4-yl)anilino]pyridine-3-carboxylic acid?
The canonical SMILES for 5-fluoro-2-[4-(3-oxomorpholin-4-yl)anilino]pyridine-3-carboxylic acid;6-methyl-2-[4-(3-oxomorpholin-4-yl)anilino]pyridine-3-carboxylic acid;2-[4-(3-oxomorpholin-4-yl)anilino]pyridine-3-carboxylic acid is Cc1ccc(C(=O)O)c(Nc2ccc(N3CCOCC3=O)cc2)n1.O=C(O)c1cc(F)cnc1Nc1ccc(N2CCOCC2=O)cc1.O=C(O)c1cccnc1Nc1ccc(N2CCOCC2=O)cc1.
What is the InChIKey of 5-fluoro-2-[4-(3-oxomorpholin-4-yl)anilino]pyridine-3-carboxylic acid;6-methyl-2-[4-(3-oxomorpholin-4-yl)anilino]pyridine-3-carboxylic acid;2-[4-(3-oxomorpholin-4-yl)anilino]pyridine-3-carboxylic acid?
The InChIKey is NSFGAGWYQJUEHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O4.C16H14FN3O4.C16H15N3O4/c1-11-2-7-14(17(22)23)16(18-11)19-12-3-5-13(6-4-12)20-8-9-24-10-15(20)21;17-10-7-13(16(22)23)15(18-8-10)19-11-1-3-12(4-2-11)20-5-6-24-9-14(20)21;20-14-10-23-9-8-19(14)12-5-3-11(4-6-12)18-15-13(16(21)22)2-1-7-17-15/h2-7H,8-10H2,1H3,(H,18,19)(H,22,23);1-4,7-8H,5-6,9H2,(H,18,19)(H,22,23);1-7H,8-10H2,(H,17,18)(H,21,22).
What are the key properties of 5-fluoro-2-[4-(3-oxomorpholin-4-yl)anilino]pyridine-3-carboxylic acid;6-methyl-2-[4-(3-oxomorpholin-4-yl)anilino]pyridine-3-carboxylic acid;2-[4-(3-oxomorpholin-4-yl)anilino]pyridine-3-carboxylic acid?
5-fluoro-2-[4-(3-oxomorpholin-4-yl)anilino]pyridine-3-carboxylic acid;6-methyl-2-[4-(3-oxomorpholin-4-yl)anilino]pyridine-3-carboxylic acid;2-[4-(3-oxomorpholin-4-yl)anilino]pyridine-3-carboxylic acid has a molecular weight of 971.96 g/mol, XLogP of 6.11, 12 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[4-(3-oxomorpholin-4-yl)anilino]pyridine-3-carboxylic acid;6-methyl-2-[4-(3-oxomorpholin-4-yl)anilino]pyridine-3-carboxylic acid;2-[4-(3-oxomorpholin-4-yl)anilino]pyridine-3-carboxylic acid is sourced from PubChem (CID 159869951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).