5-amino-1-[5,6-diphenyl-2-(trifluoromethyl)pyrimidin-4-yl]-3-methylsulfanyl-N-phenylpyrazole-4-carboxamide

C28H21F3N6OS — CID 25004705

IUPAC5-amino-1-[5,6-diphenyl-2-(trifluoromethyl)pyrimidin-4-yl]-3-methylsulfanyl-N-phenylpyrazole-4-carboxamide
SMILESCSc1nn(-c2nc(C(F)(F)F)nc(-c3ccccc3)c2-c2ccccc2)c(N)c1C(=O)Nc1ccccc1
InChIInChI=1S/C28H21F3N6OS/c1-39-26-21(25(38)33-19-15-9-4-10-16-19)23(32)37(36-26)24-20(17-11-5-2-6-12-17)22(18-13-7-3-8-14-18)34-27(35-24)28(29,30)31/h2-16H,32H2,1H3,(H,33,38)
InChIKeyMAXFRJVOFUOYBW-UHFFFAOYSA-N
MW546.58 g/mol
LogP6.57
Rot. Bonds6

About 5-amino-1-[5,6-diphenyl-2-(trifluoromethyl)pyrimidin-4-yl]-3-methylsulfanyl-N-phenylpyrazole-4-carboxamide

5-amino-1-[5,6-diphenyl-2-(trifluoromethyl)pyrimidin-4-yl]-3-methylsulfanyl-N-phenylpyrazole-4-carboxamide (PubChem CID 25004705) has the molecular formula C28H21F3N6OS and a molecular weight of 546.58 g/mol. Its IUPAC name is 5-amino-1-[5,6-diphenyl-2-(trifluoromethyl)pyrimidin-4-yl]-3-methylsulfanyl-N-phenylpyrazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-1-[5,6-diphenyl-2-(trifluoromethyl)pyrimidin-4-yl]-3-methylsulfanyl-N-phenylpyrazole-4-carboxamide
PubChem CID25004705
Molecular FormulaC28H21F3N6OS
Molecular Weight546.58 g/mol
Exact Mass546.14
IUPAC Name5-amino-1-[5,6-diphenyl-2-(trifluoromethyl)pyrimidin-4-yl]-3-methylsulfanyl-N-phenylpyrazole-4-carboxamide
SMILESCSc1nn(-c2nc(C(F)(F)F)nc(-c3ccccc3)c2-c2ccccc2)c(N)c1C(=O)Nc1ccccc1
InChIInChI=1S/C28H21F3N6OS/c1-39-26-21(25(38)33-19-15-9-4-10-16-19)23(32)37(36-26)24-20(17-11-5-2-6-12-17)22(18-13-7-3-8-14-18)34-27(35-24)28(29,30)31/h2-16H,32H2,1H3,(H,33,38)
InChIKeyMAXFRJVOFUOYBW-UHFFFAOYSA-N
XLogP6.57
TPSA98.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.58
LogP ≤ 56.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-amino-1-[5,6-diphenyl-2-(trifluoromethyl)pyrimidin-4-yl]-3-methylsulfanyl-N-phenylpyrazole-4-carboxamide?
The IUPAC name of 5-amino-1-[5,6-diphenyl-2-(trifluoromethyl)pyrimidin-4-yl]-3-methylsulfanyl-N-phenylpyrazole-4-carboxamide (CID 25004705) is 5-amino-1-[5,6-diphenyl-2-(trifluoromethyl)pyrimidin-4-yl]-3-methylsulfanyl-N-phenylpyrazole-4-carboxamide.
What is the SMILES notation for 5-amino-1-[5,6-diphenyl-2-(trifluoromethyl)pyrimidin-4-yl]-3-methylsulfanyl-N-phenylpyrazole-4-carboxamide?
The canonical SMILES for 5-amino-1-[5,6-diphenyl-2-(trifluoromethyl)pyrimidin-4-yl]-3-methylsulfanyl-N-phenylpyrazole-4-carboxamide is CSc1nn(-c2nc(C(F)(F)F)nc(-c3ccccc3)c2-c2ccccc2)c(N)c1C(=O)Nc1ccccc1.
What is the InChIKey of 5-amino-1-[5,6-diphenyl-2-(trifluoromethyl)pyrimidin-4-yl]-3-methylsulfanyl-N-phenylpyrazole-4-carboxamide?
The InChIKey is MAXFRJVOFUOYBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21F3N6OS/c1-39-26-21(25(38)33-19-15-9-4-10-16-19)23(32)37(36-26)24-20(17-11-5-2-6-12-17)22(18-13-7-3-8-14-18)34-27(35-24)28(29,30)31/h2-16H,32H2,1H3,(H,33,38).
What are the key properties of 5-amino-1-[5,6-diphenyl-2-(trifluoromethyl)pyrimidin-4-yl]-3-methylsulfanyl-N-phenylpyrazole-4-carboxamide?
5-amino-1-[5,6-diphenyl-2-(trifluoromethyl)pyrimidin-4-yl]-3-methylsulfanyl-N-phenylpyrazole-4-carboxamide has a molecular weight of 546.58 g/mol, XLogP of 6.57, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-[5,6-diphenyl-2-(trifluoromethyl)pyrimidin-4-yl]-3-methylsulfanyl-N-phenylpyrazole-4-carboxamide is sourced from PubChem (CID 25004705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).