5-[4-(benzotriazol-1-yl)-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]pyridine-3-carboxylic acid

C22H13ClFN7O2 — CID 59353741

IUPAC5-[4-(benzotriazol-1-yl)-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]pyridine-3-carboxylic acid
SMILESO=C(O)c1cncc(-c2cnc(Nc3ccc(F)c(Cl)c3)nc2-n2nnc3ccccc32)c1
InChIInChI=1S/C22H13ClFN7O2/c23-16-8-14(5-6-17(16)24)27-22-26-11-15(12-7-13(21(32)33)10-25-9-12)20(28-22)31-19-4-2-1-3-18(19)29-30-31/h1-11H,(H,32,33)(H,26,27,28)
InChIKeyWKMJREIHJADBIU-UHFFFAOYSA-N
MW461.84 g/mol
LogP4.51
Rot. Bonds5

About 5-[4-(benzotriazol-1-yl)-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]pyridine-3-carboxylic acid

5-[4-(benzotriazol-1-yl)-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]pyridine-3-carboxylic acid (PubChem CID 59353741) has the molecular formula C22H13ClFN7O2 and a molecular weight of 461.84 g/mol. Its IUPAC name is 5-[4-(benzotriazol-1-yl)-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-[4-(benzotriazol-1-yl)-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]pyridine-3-carboxylic acid
PubChem CID59353741
Molecular FormulaC22H13ClFN7O2
Molecular Weight461.84 g/mol
Exact Mass461.08
IUPAC Name5-[4-(benzotriazol-1-yl)-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]pyridine-3-carboxylic acid
SMILESO=C(O)c1cncc(-c2cnc(Nc3ccc(F)c(Cl)c3)nc2-n2nnc3ccccc32)c1
InChIInChI=1S/C22H13ClFN7O2/c23-16-8-14(5-6-17(16)24)27-22-26-11-15(12-7-13(21(32)33)10-25-9-12)20(28-22)31-19-4-2-1-3-18(19)29-30-31/h1-11H,(H,32,33)(H,26,27,28)
InChIKeyWKMJREIHJADBIU-UHFFFAOYSA-N
XLogP4.51
TPSA118.71 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.84
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(benzotriazol-1-yl)-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]pyridine-3-carboxylic acid?
The IUPAC name of 5-[4-(benzotriazol-1-yl)-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]pyridine-3-carboxylic acid (CID 59353741) is 5-[4-(benzotriazol-1-yl)-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]pyridine-3-carboxylic acid.
What is the SMILES notation for 5-[4-(benzotriazol-1-yl)-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]pyridine-3-carboxylic acid?
The canonical SMILES for 5-[4-(benzotriazol-1-yl)-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]pyridine-3-carboxylic acid is O=C(O)c1cncc(-c2cnc(Nc3ccc(F)c(Cl)c3)nc2-n2nnc3ccccc32)c1.
What is the InChIKey of 5-[4-(benzotriazol-1-yl)-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]pyridine-3-carboxylic acid?
The InChIKey is WKMJREIHJADBIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13ClFN7O2/c23-16-8-14(5-6-17(16)24)27-22-26-11-15(12-7-13(21(32)33)10-25-9-12)20(28-22)31-19-4-2-1-3-18(19)29-30-31/h1-11H,(H,32,33)(H,26,27,28).
What are the key properties of 5-[4-(benzotriazol-1-yl)-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]pyridine-3-carboxylic acid?
5-[4-(benzotriazol-1-yl)-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]pyridine-3-carboxylic acid has a molecular weight of 461.84 g/mol, XLogP of 4.51, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(benzotriazol-1-yl)-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 59353741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).