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

C27H21FN6O2 — CID 135770010

IUPAC7-(4-cyanophenyl)-2-(4-fluorophenyl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCOc1ccccc1NC(=O)C1=C(C)Nc2nc(-c3ccc(F)cc3)nn2C1c1ccc(C#N)cc1
InChIInChI=1S/C27H21FN6O2/c1-16-23(26(35)31-21-5-3-4-6-22(21)36-2)24(18-9-7-17(15-29)8-10-18)34-27(30-16)32-25(33-34)19-11-13-20(28)14-12-19/h3-14,24H,1-2H3,(H,31,35)(H,30,32,33)
InChIKeyOCHMEDOOJHJELZ-UHFFFAOYSA-N
MW480.50 g/mol
LogP4.89
Rot. Bonds5

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

7-(4-cyanophenyl)-2-(4-fluorophenyl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135770010) has the molecular formula C27H21FN6O2 and a molecular weight of 480.50 g/mol. Its IUPAC name is 7-(4-cyanophenyl)-2-(4-fluorophenyl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name7-(4-cyanophenyl)-2-(4-fluorophenyl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID135770010
Molecular FormulaC27H21FN6O2
Molecular Weight480.50 g/mol
Exact Mass480.17
IUPAC Name7-(4-cyanophenyl)-2-(4-fluorophenyl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCOc1ccccc1NC(=O)C1=C(C)Nc2nc(-c3ccc(F)cc3)nn2C1c1ccc(C#N)cc1
InChIInChI=1S/C27H21FN6O2/c1-16-23(26(35)31-21-5-3-4-6-22(21)36-2)24(18-9-7-17(15-29)8-10-18)34-27(30-16)32-25(33-34)19-11-13-20(28)14-12-19/h3-14,24H,1-2H3,(H,31,35)(H,30,32,33)
InChIKeyOCHMEDOOJHJELZ-UHFFFAOYSA-N
XLogP4.89
TPSA104.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.50
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

7-(4-fluorophenyl)-N,2-bis(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135723315
N-(2-methoxyphenyl)-5-methyl-2,7-diphenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135814716
N-(2-methoxyphenyl)-7-(4-methoxyphenyl)-5-methyl-2-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135723266
7-(4-fluorophenyl)-N-(2-methoxyphenyl)-5-methyl-2-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135671754
(7S)-7-(4-fluorophenyl)-N-(2-methoxyphenyl)-5-methyl-2-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 136712418
7-(4-bromophenyl)-N-(2-methoxyphenyl)-5-methyl-2-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135676689
(7S)-N-(2-methoxyphenyl)-7-(4-methoxyphenyl)-5-methyl-2-pyridin-4-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135935623
(7R)-N-(2-methoxyphenyl)-5-methyl-7-phenyl-2-pyridin-4-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135935626
7-(4-chlorophenyl)-N-(2-methoxyphenyl)-5-methyl-2-pyridin-4-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135709921
7-(4-chlorophenyl)-2-[4-(dimethylamino)phenyl]-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135709439
7-(4-fluorophenyl)-2-(furan-2-yl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135932771
(7R)-2-(4-fluorophenyl)-N-(2-methoxyphenyl)-5-methyl-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 136712416

Frequently Asked Questions

What is the IUPAC name of 7-(4-cyanophenyl)-2-(4-fluorophenyl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The IUPAC name of 7-(4-cyanophenyl)-2-(4-fluorophenyl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135770010) is 7-(4-cyanophenyl)-2-(4-fluorophenyl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.
What is the SMILES notation for 7-(4-cyanophenyl)-2-(4-fluorophenyl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The canonical SMILES for 7-(4-cyanophenyl)-2-(4-fluorophenyl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is COc1ccccc1NC(=O)C1=C(C)Nc2nc(-c3ccc(F)cc3)nn2C1c1ccc(C#N)cc1.
What is the InChIKey of 7-(4-cyanophenyl)-2-(4-fluorophenyl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The InChIKey is OCHMEDOOJHJELZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21FN6O2/c1-16-23(26(35)31-21-5-3-4-6-22(21)36-2)24(18-9-7-17(15-29)8-10-18)34-27(30-16)32-25(33-34)19-11-13-20(28)14-12-19/h3-14,24H,1-2H3,(H,31,35)(H,30,32,33).
What are the key properties of 7-(4-cyanophenyl)-2-(4-fluorophenyl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
7-(4-cyanophenyl)-2-(4-fluorophenyl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 480.50 g/mol, XLogP of 4.89, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-cyanophenyl)-2-(4-fluorophenyl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135770010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).