methyl 7-(3,5-difluorophenyl)-5-pyridin-3-yl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

C18H11F2N5O2 — CID 137349278

IUPACmethyl 7-(3,5-difluorophenyl)-5-pyridin-3-yl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCOC(=O)c1c(-c2cccnc2)nc2ncnn2c1-c1cc(F)cc(F)c1
InChIInChI=1S/C18H11F2N5O2/c1-27-17(26)14-15(10-3-2-4-21-8-10)24-18-22-9-23-25(18)16(14)11-5-12(19)7-13(20)6-11/h2-9H,1H3
InChIKeyJAAYKECCYHKXSC-UHFFFAOYSA-N
MW367.32 g/mol
LogP2.92
Rot. Bonds3

About methyl 7-(3,5-difluorophenyl)-5-pyridin-3-yl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

methyl 7-(3,5-difluorophenyl)-5-pyridin-3-yl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 137349278) has the molecular formula C18H11F2N5O2 and a molecular weight of 367.32 g/mol. Its IUPAC name is methyl 7-(3,5-difluorophenyl)-5-pyridin-3-yl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namemethyl 7-(3,5-difluorophenyl)-5-pyridin-3-yl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
PubChem CID137349278
Molecular FormulaC18H11F2N5O2
Molecular Weight367.32 g/mol
Exact Mass367.09
IUPAC Namemethyl 7-(3,5-difluorophenyl)-5-pyridin-3-yl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCOC(=O)c1c(-c2cccnc2)nc2ncnn2c1-c1cc(F)cc(F)c1
InChIInChI=1S/C18H11F2N5O2/c1-27-17(26)14-15(10-3-2-4-21-8-10)24-18-22-9-23-25(18)16(14)11-5-12(19)7-13(20)6-11/h2-9H,1H3
InChIKeyJAAYKECCYHKXSC-UHFFFAOYSA-N
XLogP2.92
TPSA82.27 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.32
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 7-(3,5-difluorophenyl)-5-pyridin-3-yl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate with MolForge

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Related Compounds

Ethyl 7-methyl-2-(4-methylphenyl)pyrazolo[1,5-a]pyrimidine-6-carboxylate
CID 679547
Ethyl 7-methyl-3-phenylpyrazolo[1,5-a]pyrimidine-6-carboxylate
CID 754764
Ethyl 2-(4-methylphenyl)-7-phenylpyrazolo[1,5-a]pyrimidine-6-carboxylate
CID 9551527
Ethyl 4-amino-1-benzyl-6-methylpyrazolo[3,4-b]pyridine-5-carboxylate
CID 10086715
Benzyl 4-amino-6-methyl-1-pentylpyrazolo[3,4-b]pyridine-5-carboxylate
CID 10428093
Ethyl 2-methyl-7-phenylpyrazolo[1,5-a]pyrimidine-6-carboxylate
CID 754757
Ethyl 3-(4-fluorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-6-carboxylate
CID 1481775
Ethyl 3-methyl-6-phenyl-1-pyridin-2-ylpyrazolo[3,4-b]pyridine-4-carboxylate
CID 5114916
Ethyl 3-cyano-2-methyl-7-phenylpyrazolo[1,5-a]pyrimidine-6-carboxylate
CID 5309644
Ethyl 5-methyl-2-(3-pyridinyl)[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 17079438
Ethyl 1-ethyl-4-[(4-fluorophenyl)methylamino]pyrazolo[3,4-b]pyridine-5-carboxylate
CID 44561081
6-(4-Fluorophenyl)-1-(pyridin-4-ylmethyl)pyrazolo[5,4-b]pyridine-4-carboxylic acid
CID 71600249

Frequently Asked Questions

What is the IUPAC name of methyl 7-(3,5-difluorophenyl)-5-pyridin-3-yl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The IUPAC name of methyl 7-(3,5-difluorophenyl)-5-pyridin-3-yl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 137349278) is methyl 7-(3,5-difluorophenyl)-5-pyridin-3-yl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.
What is the SMILES notation for methyl 7-(3,5-difluorophenyl)-5-pyridin-3-yl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The canonical SMILES for methyl 7-(3,5-difluorophenyl)-5-pyridin-3-yl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is COC(=O)c1c(-c2cccnc2)nc2ncnn2c1-c1cc(F)cc(F)c1.
What is the InChIKey of methyl 7-(3,5-difluorophenyl)-5-pyridin-3-yl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The InChIKey is JAAYKECCYHKXSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11F2N5O2/c1-27-17(26)14-15(10-3-2-4-21-8-10)24-18-22-9-23-25(18)16(14)11-5-12(19)7-13(20)6-11/h2-9H,1H3.
What are the key properties of methyl 7-(3,5-difluorophenyl)-5-pyridin-3-yl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
methyl 7-(3,5-difluorophenyl)-5-pyridin-3-yl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 367.32 g/mol, XLogP of 2.92, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-(3,5-difluorophenyl)-5-pyridin-3-yl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 137349278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).