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

C21H19ClFN3O3 — CID 118211258

IUPAC4-[[2-(5-chloro-2-fluorophenyl)-5-(2-methoxypropan-2-yl)-4-pyridinyl]amino]pyridine-3-carboxylic acid
SMILESCOC(C)(C)c1cnc(-c2cc(Cl)ccc2F)cc1Nc1ccncc1C(=O)O
InChIInChI=1S/C21H19ClFN3O3/c1-21(2,29-3)15-11-25-18(13-8-12(22)4-5-16(13)23)9-19(15)26-17-6-7-24-10-14(17)20(27)28/h4-11H,1-3H3,(H,27,28)(H,24,25,26)
InChIKeyHEIKAPQLPDZAQU-UHFFFAOYSA-N
MW415.85 g/mol
LogP5.26
Rot. Bonds6

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

4-[[2-(5-chloro-2-fluorophenyl)-5-(2-methoxypropan-2-yl)-4-pyridinyl]amino]pyridine-3-carboxylic acid (PubChem CID 118211258) has the molecular formula C21H19ClFN3O3 and a molecular weight of 415.85 g/mol. Its IUPAC name is 4-[[2-(5-chloro-2-fluorophenyl)-5-(2-methoxypropan-2-yl)-4-pyridinyl]amino]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name4-[[2-(5-chloro-2-fluorophenyl)-5-(2-methoxypropan-2-yl)-4-pyridinyl]amino]pyridine-3-carboxylic acid
PubChem CID118211258
Molecular FormulaC21H19ClFN3O3
Molecular Weight415.85 g/mol
Exact Mass415.11
IUPAC Name4-[[2-(5-chloro-2-fluorophenyl)-5-(2-methoxypropan-2-yl)-4-pyridinyl]amino]pyridine-3-carboxylic acid
SMILESCOC(C)(C)c1cnc(-c2cc(Cl)ccc2F)cc1Nc1ccncc1C(=O)O
InChIInChI=1S/C21H19ClFN3O3/c1-21(2,29-3)15-11-25-18(13-8-12(22)4-5-16(13)23)9-19(15)26-17-6-7-24-10-14(17)20(27)28/h4-11H,1-3H3,(H,27,28)(H,24,25,26)
InChIKeyHEIKAPQLPDZAQU-UHFFFAOYSA-N
XLogP5.26
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.85
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-(5-chloro-2-fluorophenyl)-5-(2-methoxypropan-2-yl)-4-pyridinyl]amino]pyridine-3-carboxylic acid?
The IUPAC name of 4-[[2-(5-chloro-2-fluorophenyl)-5-(2-methoxypropan-2-yl)-4-pyridinyl]amino]pyridine-3-carboxylic acid (CID 118211258) is 4-[[2-(5-chloro-2-fluorophenyl)-5-(2-methoxypropan-2-yl)-4-pyridinyl]amino]pyridine-3-carboxylic acid.
What is the SMILES notation for 4-[[2-(5-chloro-2-fluorophenyl)-5-(2-methoxypropan-2-yl)-4-pyridinyl]amino]pyridine-3-carboxylic acid?
The canonical SMILES for 4-[[2-(5-chloro-2-fluorophenyl)-5-(2-methoxypropan-2-yl)-4-pyridinyl]amino]pyridine-3-carboxylic acid is COC(C)(C)c1cnc(-c2cc(Cl)ccc2F)cc1Nc1ccncc1C(=O)O.
What is the InChIKey of 4-[[2-(5-chloro-2-fluorophenyl)-5-(2-methoxypropan-2-yl)-4-pyridinyl]amino]pyridine-3-carboxylic acid?
The InChIKey is HEIKAPQLPDZAQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClFN3O3/c1-21(2,29-3)15-11-25-18(13-8-12(22)4-5-16(13)23)9-19(15)26-17-6-7-24-10-14(17)20(27)28/h4-11H,1-3H3,(H,27,28)(H,24,25,26).
What are the key properties of 4-[[2-(5-chloro-2-fluorophenyl)-5-(2-methoxypropan-2-yl)-4-pyridinyl]amino]pyridine-3-carboxylic acid?
4-[[2-(5-chloro-2-fluorophenyl)-5-(2-methoxypropan-2-yl)-4-pyridinyl]amino]pyridine-3-carboxylic acid has a molecular weight of 415.85 g/mol, XLogP of 5.26, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(5-chloro-2-fluorophenyl)-5-(2-methoxypropan-2-yl)-4-pyridinyl]amino]pyridine-3-carboxylic acid is sourced from PubChem (CID 118211258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).