2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-N-(2-methylphenyl)-7-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

C26H23FN6OS — CID 4548355

IUPAC2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-N-(2-methylphenyl)-7-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCC1=C(C(=O)Nc2ccccc2C)C(c2cccnc2)n2nc(SCc3ccccc3F)nc2N1
InChIInChI=1S/C26H23FN6OS/c1-16-8-3-6-12-21(16)30-24(34)22-17(2)29-25-31-26(35-15-19-9-4-5-11-20(19)27)32-33(25)23(22)18-10-7-13-28-14-18/h3-14,23H,15H2,1-2H3,(H,30,34)(H,29,31,32)
InChIKeyHAYRHPOLLDDKGE-UHFFFAOYSA-N
MW486.58 g/mol
LogP5.34
Rot. Bonds6

About 2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-N-(2-methylphenyl)-7-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-N-(2-methylphenyl)-7-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 4548355) has the molecular formula C26H23FN6OS and a molecular weight of 486.58 g/mol. Its IUPAC name is 2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-N-(2-methylphenyl)-7-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-N-(2-methylphenyl)-7-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID4548355
Molecular FormulaC26H23FN6OS
Molecular Weight486.58 g/mol
Exact Mass486.16
IUPAC Name2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-N-(2-methylphenyl)-7-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCC1=C(C(=O)Nc2ccccc2C)C(c2cccnc2)n2nc(SCc3ccccc3F)nc2N1
InChIInChI=1S/C26H23FN6OS/c1-16-8-3-6-12-21(16)30-24(34)22-17(2)29-25-31-26(35-15-19-9-4-5-11-20(19)27)32-33(25)23(22)18-10-7-13-28-14-18/h3-14,23H,15H2,1-2H3,(H,30,34)(H,29,31,32)
InChIKeyHAYRHPOLLDDKGE-UHFFFAOYSA-N
XLogP5.34
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.58
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-N-(2-methylphenyl)-7-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-N-(2-methylphenyl)-7-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The IUPAC name of 2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-N-(2-methylphenyl)-7-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 4548355) is 2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-N-(2-methylphenyl)-7-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.
What is the SMILES notation for 2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-N-(2-methylphenyl)-7-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The canonical SMILES for 2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-N-(2-methylphenyl)-7-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CC1=C(C(=O)Nc2ccccc2C)C(c2cccnc2)n2nc(SCc3ccccc3F)nc2N1.
What is the InChIKey of 2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-N-(2-methylphenyl)-7-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The InChIKey is HAYRHPOLLDDKGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23FN6OS/c1-16-8-3-6-12-21(16)30-24(34)22-17(2)29-25-31-26(35-15-19-9-4-5-11-20(19)27)32-33(25)23(22)18-10-7-13-28-14-18/h3-14,23H,15H2,1-2H3,(H,30,34)(H,29,31,32).
What are the key properties of 2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-N-(2-methylphenyl)-7-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-N-(2-methylphenyl)-7-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 486.58 g/mol, XLogP of 5.34, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-N-(2-methylphenyl)-7-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 4548355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).