4-[[5-butan-2-yl-2-(5-chloro-2-fluorophenyl)-4-pyridinyl]amino]pyridine-3-carboxylic acid

C21H19ClFN3O2 — CID 118219028

IUPAC4-[[5-butan-2-yl-2-(5-chloro-2-fluorophenyl)-4-pyridinyl]amino]pyridine-3-carboxylic acid
SMILESCCC(C)c1cnc(-c2cc(Cl)ccc2F)cc1Nc1ccncc1C(=O)O
InChIInChI=1S/C21H19ClFN3O2/c1-3-12(2)15-11-25-19(14-8-13(22)4-5-17(14)23)9-20(15)26-18-6-7-24-10-16(18)21(27)28/h4-12H,3H2,1-2H3,(H,27,28)(H,24,25,26)
InChIKeyMOOQEUTUUXRBCS-UHFFFAOYSA-N
MW399.85 g/mol
LogP5.89
Rot. Bonds6

About 4-[[5-butan-2-yl-2-(5-chloro-2-fluorophenyl)-4-pyridinyl]amino]pyridine-3-carboxylic acid

4-[[5-butan-2-yl-2-(5-chloro-2-fluorophenyl)-4-pyridinyl]amino]pyridine-3-carboxylic acid (PubChem CID 118219028) has the molecular formula C21H19ClFN3O2 and a molecular weight of 399.85 g/mol. Its IUPAC name is 4-[[5-butan-2-yl-2-(5-chloro-2-fluorophenyl)-4-pyridinyl]amino]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name4-[[5-butan-2-yl-2-(5-chloro-2-fluorophenyl)-4-pyridinyl]amino]pyridine-3-carboxylic acid
PubChem CID118219028
Molecular FormulaC21H19ClFN3O2
Molecular Weight399.85 g/mol
Exact Mass399.11
IUPAC Name4-[[5-butan-2-yl-2-(5-chloro-2-fluorophenyl)-4-pyridinyl]amino]pyridine-3-carboxylic acid
SMILESCCC(C)c1cnc(-c2cc(Cl)ccc2F)cc1Nc1ccncc1C(=O)O
InChIInChI=1S/C21H19ClFN3O2/c1-3-12(2)15-11-25-19(14-8-13(22)4-5-17(14)23)9-20(15)26-18-6-7-24-10-16(18)21(27)28/h4-12H,3H2,1-2H3,(H,27,28)(H,24,25,26)
InChIKeyMOOQEUTUUXRBCS-UHFFFAOYSA-N
XLogP5.89
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.85
LogP ≤ 55.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-butan-2-yl-2-(5-chloro-2-fluorophenyl)-4-pyridinyl]amino]pyridine-3-carboxylic acid?
The IUPAC name of 4-[[5-butan-2-yl-2-(5-chloro-2-fluorophenyl)-4-pyridinyl]amino]pyridine-3-carboxylic acid (CID 118219028) is 4-[[5-butan-2-yl-2-(5-chloro-2-fluorophenyl)-4-pyridinyl]amino]pyridine-3-carboxylic acid.
What is the SMILES notation for 4-[[5-butan-2-yl-2-(5-chloro-2-fluorophenyl)-4-pyridinyl]amino]pyridine-3-carboxylic acid?
The canonical SMILES for 4-[[5-butan-2-yl-2-(5-chloro-2-fluorophenyl)-4-pyridinyl]amino]pyridine-3-carboxylic acid is CCC(C)c1cnc(-c2cc(Cl)ccc2F)cc1Nc1ccncc1C(=O)O.
What is the InChIKey of 4-[[5-butan-2-yl-2-(5-chloro-2-fluorophenyl)-4-pyridinyl]amino]pyridine-3-carboxylic acid?
The InChIKey is MOOQEUTUUXRBCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClFN3O2/c1-3-12(2)15-11-25-19(14-8-13(22)4-5-17(14)23)9-20(15)26-18-6-7-24-10-16(18)21(27)28/h4-12H,3H2,1-2H3,(H,27,28)(H,24,25,26).
What are the key properties of 4-[[5-butan-2-yl-2-(5-chloro-2-fluorophenyl)-4-pyridinyl]amino]pyridine-3-carboxylic acid?
4-[[5-butan-2-yl-2-(5-chloro-2-fluorophenyl)-4-pyridinyl]amino]pyridine-3-carboxylic acid has a molecular weight of 399.85 g/mol, XLogP of 5.89, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-butan-2-yl-2-(5-chloro-2-fluorophenyl)-4-pyridinyl]amino]pyridine-3-carboxylic acid is sourced from PubChem (CID 118219028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).