N-(4-fluorophenyl)-2-(3-hydroxypropyl)-7-(4-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

C23H24FN5O3 — CID 135515101

IUPACN-(4-fluorophenyl)-2-(3-hydroxypropyl)-7-(4-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCOc1ccc(C2C(C(=O)Nc3ccc(F)cc3)=C(C)Nc3nc(CCCO)nn32)cc1
InChIInChI=1S/C23H24FN5O3/c1-14-20(22(31)26-17-9-7-16(24)8-10-17)21(15-5-11-18(32-2)12-6-15)29-23(25-14)27-19(28-29)4-3-13-30/h5-12,21,30H,3-4,13H2,1-2H3,(H,26,31)(H,25,27,28)
InChIKeyBPPYKICUHRKTJG-UHFFFAOYSA-N
MW437.48 g/mol
LogP3.28
Rot. Bonds7

About N-(4-fluorophenyl)-2-(3-hydroxypropyl)-7-(4-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

N-(4-fluorophenyl)-2-(3-hydroxypropyl)-7-(4-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135515101) has the molecular formula C23H24FN5O3 and a molecular weight of 437.48 g/mol. Its IUPAC name is N-(4-fluorophenyl)-2-(3-hydroxypropyl)-7-(4-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound NameN-(4-fluorophenyl)-2-(3-hydroxypropyl)-7-(4-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID135515101
Molecular FormulaC23H24FN5O3
Molecular Weight437.48 g/mol
Exact Mass437.19
IUPAC NameN-(4-fluorophenyl)-2-(3-hydroxypropyl)-7-(4-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCOc1ccc(C2C(C(=O)Nc3ccc(F)cc3)=C(C)Nc3nc(CCCO)nn32)cc1
InChIInChI=1S/C23H24FN5O3/c1-14-20(22(31)26-17-9-7-16(24)8-10-17)21(15-5-11-18(32-2)12-6-15)29-23(25-14)27-19(28-29)4-3-13-30/h5-12,21,30H,3-4,13H2,1-2H3,(H,26,31)(H,25,27,28)
InChIKeyBPPYKICUHRKTJG-UHFFFAOYSA-N
XLogP3.28
TPSA101.30 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.48
LogP ≤ 53.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-2-(3-hydroxypropyl)-7-(4-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The IUPAC name of N-(4-fluorophenyl)-2-(3-hydroxypropyl)-7-(4-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135515101) is N-(4-fluorophenyl)-2-(3-hydroxypropyl)-7-(4-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.
What is the SMILES notation for N-(4-fluorophenyl)-2-(3-hydroxypropyl)-7-(4-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The canonical SMILES for N-(4-fluorophenyl)-2-(3-hydroxypropyl)-7-(4-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is COc1ccc(C2C(C(=O)Nc3ccc(F)cc3)=C(C)Nc3nc(CCCO)nn32)cc1.
What is the InChIKey of N-(4-fluorophenyl)-2-(3-hydroxypropyl)-7-(4-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The InChIKey is BPPYKICUHRKTJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN5O3/c1-14-20(22(31)26-17-9-7-16(24)8-10-17)21(15-5-11-18(32-2)12-6-15)29-23(25-14)27-19(28-29)4-3-13-30/h5-12,21,30H,3-4,13H2,1-2H3,(H,26,31)(H,25,27,28).
What are the key properties of N-(4-fluorophenyl)-2-(3-hydroxypropyl)-7-(4-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
N-(4-fluorophenyl)-2-(3-hydroxypropyl)-7-(4-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 437.48 g/mol, XLogP of 3.28, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-2-(3-hydroxypropyl)-7-(4-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135515101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).