2-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]amino]pyridine-4-carboxylic acid

C23H20N4O4 — CID 90332033

IUPAC2-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]amino]pyridine-4-carboxylic acid
SMILESN#Cc1cc(-c2ccnc(Nc3cc(C(=O)O)ccn3)c2)ccc1OC1CCOCC1
InChIInChI=1S/C23H20N4O4/c24-14-18-11-15(1-2-20(18)31-19-5-9-30-10-6-19)16-3-7-25-21(12-16)27-22-13-17(23(28)29)4-8-26-22/h1-4,7-8,11-13,19H,5-6,9-10H2,(H,28,29)(H,25,26,27)
InChIKeyKPJNILHFVBUXEY-UHFFFAOYSA-N
MW416.44 g/mol
LogP4.01
Rot. Bonds6

About 2-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]amino]pyridine-4-carboxylic acid

2-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]amino]pyridine-4-carboxylic acid (PubChem CID 90332033) has the molecular formula C23H20N4O4 and a molecular weight of 416.44 g/mol. Its IUPAC name is 2-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]amino]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]amino]pyridine-4-carboxylic acid
PubChem CID90332033
Molecular FormulaC23H20N4O4
Molecular Weight416.44 g/mol
Exact Mass416.15
IUPAC Name2-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]amino]pyridine-4-carboxylic acid
SMILESN#Cc1cc(-c2ccnc(Nc3cc(C(=O)O)ccn3)c2)ccc1OC1CCOCC1
InChIInChI=1S/C23H20N4O4/c24-14-18-11-15(1-2-20(18)31-19-5-9-30-10-6-19)16-3-7-25-21(12-16)27-22-13-17(23(28)29)4-8-26-22/h1-4,7-8,11-13,19H,5-6,9-10H2,(H,28,29)(H,25,26,27)
InChIKeyKPJNILHFVBUXEY-UHFFFAOYSA-N
XLogP4.01
TPSA117.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.44
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]amino]pyridine-4-carboxylic acid?
The IUPAC name of 2-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]amino]pyridine-4-carboxylic acid (CID 90332033) is 2-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]amino]pyridine-4-carboxylic acid.
What is the SMILES notation for 2-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]amino]pyridine-4-carboxylic acid?
The canonical SMILES for 2-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]amino]pyridine-4-carboxylic acid is N#Cc1cc(-c2ccnc(Nc3cc(C(=O)O)ccn3)c2)ccc1OC1CCOCC1.
What is the InChIKey of 2-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]amino]pyridine-4-carboxylic acid?
The InChIKey is KPJNILHFVBUXEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O4/c24-14-18-11-15(1-2-20(18)31-19-5-9-30-10-6-19)16-3-7-25-21(12-16)27-22-13-17(23(28)29)4-8-26-22/h1-4,7-8,11-13,19H,5-6,9-10H2,(H,28,29)(H,25,26,27).
What are the key properties of 2-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]amino]pyridine-4-carboxylic acid?
2-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]amino]pyridine-4-carboxylic acid has a molecular weight of 416.44 g/mol, XLogP of 4.01, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]amino]pyridine-4-carboxylic acid is sourced from PubChem (CID 90332033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).