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

C23H22FN7O2 — CID 46098805

IUPACN-(2-fluorophenyl)-4-[6-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperazine-1-carboxamide
SMILESCOc1ccc(-c2cnc3ncnn3c2N2CCN(C(=O)Nc3ccccc3F)CC2)cc1
InChIInChI=1S/C23H22FN7O2/c1-33-17-8-6-16(7-9-17)18-14-25-22-26-15-27-31(22)21(18)29-10-12-30(13-11-29)23(32)28-20-5-3-2-4-19(20)24/h2-9,14-15H,10-13H2,1H3,(H,28,32)
InChIKeyBFEZUMNTHUHTCG-UHFFFAOYSA-N
MW447.47 g/mol
LogP3.29
Rot. Bonds4

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

N-(2-fluorophenyl)-4-[6-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperazine-1-carboxamide (PubChem CID 46098805) has the molecular formula C23H22FN7O2 and a molecular weight of 447.47 g/mol. Its IUPAC name is N-(2-fluorophenyl)-4-[6-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-(2-fluorophenyl)-4-[6-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperazine-1-carboxamide
PubChem CID46098805
Molecular FormulaC23H22FN7O2
Molecular Weight447.47 g/mol
Exact Mass447.18
IUPAC NameN-(2-fluorophenyl)-4-[6-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperazine-1-carboxamide
SMILESCOc1ccc(-c2cnc3ncnn3c2N2CCN(C(=O)Nc3ccccc3F)CC2)cc1
InChIInChI=1S/C23H22FN7O2/c1-33-17-8-6-16(7-9-17)18-14-25-22-26-15-27-31(22)21(18)29-10-12-30(13-11-29)23(32)28-20-5-3-2-4-19(20)24/h2-9,14-15H,10-13H2,1H3,(H,28,32)
InChIKeyBFEZUMNTHUHTCG-UHFFFAOYSA-N
XLogP3.29
TPSA87.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.47
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(2-fluorophenyl)-4-[6-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperazine-1-carboxamide?
The IUPAC name of N-(2-fluorophenyl)-4-[6-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperazine-1-carboxamide (CID 46098805) is N-(2-fluorophenyl)-4-[6-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperazine-1-carboxamide.
What is the SMILES notation for N-(2-fluorophenyl)-4-[6-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperazine-1-carboxamide?
The canonical SMILES for N-(2-fluorophenyl)-4-[6-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperazine-1-carboxamide is COc1ccc(-c2cnc3ncnn3c2N2CCN(C(=O)Nc3ccccc3F)CC2)cc1.
What is the InChIKey of N-(2-fluorophenyl)-4-[6-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperazine-1-carboxamide?
The InChIKey is BFEZUMNTHUHTCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN7O2/c1-33-17-8-6-16(7-9-17)18-14-25-22-26-15-27-31(22)21(18)29-10-12-30(13-11-29)23(32)28-20-5-3-2-4-19(20)24/h2-9,14-15H,10-13H2,1H3,(H,28,32).
What are the key properties of N-(2-fluorophenyl)-4-[6-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperazine-1-carboxamide?
N-(2-fluorophenyl)-4-[6-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperazine-1-carboxamide has a molecular weight of 447.47 g/mol, XLogP of 3.29, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-fluorophenyl)-4-[6-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperazine-1-carboxamide is sourced from PubChem (CID 46098805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).