ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-(triazolo[4,5-b]pyridin-2-yl)pyrimidin-5-yl]pyridine-3-carboxylate

C23H16ClFN8O2 — CID 59354235

IUPACethyl 5-[2-(3-chloro-4-fluoroanilino)-4-(triazolo[4,5-b]pyridin-2-yl)pyrimidin-5-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cncc(-c2cnc(Nc3ccc(F)c(Cl)c3)nc2-n2nc3cccnc3n2)c1
InChIInChI=1S/C23H16ClFN8O2/c1-2-35-22(34)14-8-13(10-26-11-14)16-12-28-23(29-15-5-6-18(25)17(24)9-15)30-21(16)33-31-19-4-3-7-27-20(19)32-33/h3-12H,2H2,1H3,(H,28,29,30)
InChIKeyPQBGNKXGBQDQHP-UHFFFAOYSA-N
MW490.89 g/mol
LogP4.38
Rot. Bonds6

About ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-(triazolo[4,5-b]pyridin-2-yl)pyrimidin-5-yl]pyridine-3-carboxylate

ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-(triazolo[4,5-b]pyridin-2-yl)pyrimidin-5-yl]pyridine-3-carboxylate (PubChem CID 59354235) has the molecular formula C23H16ClFN8O2 and a molecular weight of 490.89 g/mol. Its IUPAC name is ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-(triazolo[4,5-b]pyridin-2-yl)pyrimidin-5-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[2-(3-chloro-4-fluoroanilino)-4-(triazolo[4,5-b]pyridin-2-yl)pyrimidin-5-yl]pyridine-3-carboxylate
PubChem CID59354235
Molecular FormulaC23H16ClFN8O2
Molecular Weight490.89 g/mol
Exact Mass490.11
IUPAC Nameethyl 5-[2-(3-chloro-4-fluoroanilino)-4-(triazolo[4,5-b]pyridin-2-yl)pyrimidin-5-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cncc(-c2cnc(Nc3ccc(F)c(Cl)c3)nc2-n2nc3cccnc3n2)c1
InChIInChI=1S/C23H16ClFN8O2/c1-2-35-22(34)14-8-13(10-26-11-14)16-12-28-23(29-15-5-6-18(25)17(24)9-15)30-21(16)33-31-19-4-3-7-27-20(19)32-33/h3-12H,2H2,1H3,(H,28,29,30)
InChIKeyPQBGNKXGBQDQHP-UHFFFAOYSA-N
XLogP4.38
TPSA120.60 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.89
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-(triazolo[4,5-b]pyridin-2-yl)pyrimidin-5-yl]pyridine-3-carboxylate?
The IUPAC name of ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-(triazolo[4,5-b]pyridin-2-yl)pyrimidin-5-yl]pyridine-3-carboxylate (CID 59354235) is ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-(triazolo[4,5-b]pyridin-2-yl)pyrimidin-5-yl]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-(triazolo[4,5-b]pyridin-2-yl)pyrimidin-5-yl]pyridine-3-carboxylate?
The canonical SMILES for ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-(triazolo[4,5-b]pyridin-2-yl)pyrimidin-5-yl]pyridine-3-carboxylate is CCOC(=O)c1cncc(-c2cnc(Nc3ccc(F)c(Cl)c3)nc2-n2nc3cccnc3n2)c1.
What is the InChIKey of ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-(triazolo[4,5-b]pyridin-2-yl)pyrimidin-5-yl]pyridine-3-carboxylate?
The InChIKey is PQBGNKXGBQDQHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16ClFN8O2/c1-2-35-22(34)14-8-13(10-26-11-14)16-12-28-23(29-15-5-6-18(25)17(24)9-15)30-21(16)33-31-19-4-3-7-27-20(19)32-33/h3-12H,2H2,1H3,(H,28,29,30).
What are the key properties of ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-(triazolo[4,5-b]pyridin-2-yl)pyrimidin-5-yl]pyridine-3-carboxylate?
ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-(triazolo[4,5-b]pyridin-2-yl)pyrimidin-5-yl]pyridine-3-carboxylate has a molecular weight of 490.89 g/mol, XLogP of 4.38, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-(triazolo[4,5-b]pyridin-2-yl)pyrimidin-5-yl]pyridine-3-carboxylate is sourced from PubChem (CID 59354235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).