4-[[2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]amino]pyridine-3-carboxylic acid

C20H15ClFN3O2 — CID 118211458

IUPAC4-[[2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]amino]pyridine-3-carboxylic acid
SMILESC=C(C)c1cnc(-c2cc(Cl)ccc2F)cc1Nc1ccncc1C(=O)O
InChIInChI=1S/C20H15ClFN3O2/c1-11(2)14-10-24-18(13-7-12(21)3-4-16(13)22)8-19(14)25-17-5-6-23-9-15(17)20(26)27/h3-10H,1H2,2H3,(H,26,27)(H,23,24,25)
InChIKeyQYQKWFJLWNEYGR-UHFFFAOYSA-N
MW383.81 g/mol
LogP5.41
Rot. Bonds5

About 4-[[2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]amino]pyridine-3-carboxylic acid

4-[[2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]amino]pyridine-3-carboxylic acid (PubChem CID 118211458) has the molecular formula C20H15ClFN3O2 and a molecular weight of 383.81 g/mol. Its IUPAC name is 4-[[2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]amino]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name4-[[2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]amino]pyridine-3-carboxylic acid
PubChem CID118211458
Molecular FormulaC20H15ClFN3O2
Molecular Weight383.81 g/mol
Exact Mass383.08
IUPAC Name4-[[2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]amino]pyridine-3-carboxylic acid
SMILESC=C(C)c1cnc(-c2cc(Cl)ccc2F)cc1Nc1ccncc1C(=O)O
InChIInChI=1S/C20H15ClFN3O2/c1-11(2)14-10-24-18(13-7-12(21)3-4-16(13)22)8-19(14)25-17-5-6-23-9-15(17)20(26)27/h3-10H,1H2,2H3,(H,26,27)(H,23,24,25)
InChIKeyQYQKWFJLWNEYGR-UHFFFAOYSA-N
XLogP5.41
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.81
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]amino]pyridine-3-carboxylic acid?
The IUPAC name of 4-[[2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]amino]pyridine-3-carboxylic acid (CID 118211458) is 4-[[2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]amino]pyridine-3-carboxylic acid.
What is the SMILES notation for 4-[[2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]amino]pyridine-3-carboxylic acid?
The canonical SMILES for 4-[[2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]amino]pyridine-3-carboxylic acid is C=C(C)c1cnc(-c2cc(Cl)ccc2F)cc1Nc1ccncc1C(=O)O.
What is the InChIKey of 4-[[2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]amino]pyridine-3-carboxylic acid?
The InChIKey is QYQKWFJLWNEYGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClFN3O2/c1-11(2)14-10-24-18(13-7-12(21)3-4-16(13)22)8-19(14)25-17-5-6-23-9-15(17)20(26)27/h3-10H,1H2,2H3,(H,26,27)(H,23,24,25).
What are the key properties of 4-[[2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]amino]pyridine-3-carboxylic acid?
4-[[2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]amino]pyridine-3-carboxylic acid has a molecular weight of 383.81 g/mol, XLogP of 5.41, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]amino]pyridine-3-carboxylic acid is sourced from PubChem (CID 118211458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).