N-(3,4-difluorophenyl)-4-[6-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperazine-1-carboxamide

C23H21F2N7O2 — CID 46098868

IUPACN-(3,4-difluorophenyl)-4-[6-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperazine-1-carboxamide
SMILESCOc1ccc(-c2cnc3ncnn3c2N2CCN(C(=O)Nc3ccc(F)c(F)c3)CC2)cc1
InChIInChI=1S/C23H21F2N7O2/c1-34-17-5-2-15(3-6-17)18-13-26-22-27-14-28-32(22)21(18)30-8-10-31(11-9-30)23(33)29-16-4-7-19(24)20(25)12-16/h2-7,12-14H,8-11H2,1H3,(H,29,33)
InChIKeyHZHJARKTEQCFKI-UHFFFAOYSA-N
MW465.46 g/mol
LogP3.43
Rot. Bonds4

About N-(3,4-difluorophenyl)-4-[6-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperazine-1-carboxamide

N-(3,4-difluorophenyl)-4-[6-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperazine-1-carboxamide (PubChem CID 46098868) has the molecular formula C23H21F2N7O2 and a molecular weight of 465.46 g/mol. Its IUPAC name is N-(3,4-difluorophenyl)-4-[6-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-(3,4-difluorophenyl)-4-[6-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperazine-1-carboxamide
PubChem CID46098868
Molecular FormulaC23H21F2N7O2
Molecular Weight465.46 g/mol
Exact Mass465.17
IUPAC NameN-(3,4-difluorophenyl)-4-[6-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperazine-1-carboxamide
SMILESCOc1ccc(-c2cnc3ncnn3c2N2CCN(C(=O)Nc3ccc(F)c(F)c3)CC2)cc1
InChIInChI=1S/C23H21F2N7O2/c1-34-17-5-2-15(3-6-17)18-13-26-22-27-14-28-32(22)21(18)30-8-10-31(11-9-30)23(33)29-16-4-7-19(24)20(25)12-16/h2-7,12-14H,8-11H2,1H3,(H,29,33)
InChIKeyHZHJARKTEQCFKI-UHFFFAOYSA-N
XLogP3.43
TPSA87.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.46
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(3,4-difluorophenyl)-4-[6-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperazine-1-carboxamide?
The IUPAC name of N-(3,4-difluorophenyl)-4-[6-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperazine-1-carboxamide (CID 46098868) is N-(3,4-difluorophenyl)-4-[6-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperazine-1-carboxamide.
What is the SMILES notation for N-(3,4-difluorophenyl)-4-[6-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperazine-1-carboxamide?
The canonical SMILES for N-(3,4-difluorophenyl)-4-[6-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperazine-1-carboxamide is COc1ccc(-c2cnc3ncnn3c2N2CCN(C(=O)Nc3ccc(F)c(F)c3)CC2)cc1.
What is the InChIKey of N-(3,4-difluorophenyl)-4-[6-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperazine-1-carboxamide?
The InChIKey is HZHJARKTEQCFKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F2N7O2/c1-34-17-5-2-15(3-6-17)18-13-26-22-27-14-28-32(22)21(18)30-8-10-31(11-9-30)23(33)29-16-4-7-19(24)20(25)12-16/h2-7,12-14H,8-11H2,1H3,(H,29,33).
What are the key properties of N-(3,4-difluorophenyl)-4-[6-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperazine-1-carboxamide?
N-(3,4-difluorophenyl)-4-[6-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperazine-1-carboxamide has a molecular weight of 465.46 g/mol, XLogP of 3.43, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-difluorophenyl)-4-[6-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperazine-1-carboxamide is sourced from PubChem (CID 46098868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).