5-amino-N-(3,4-dimethylphenyl)-1-[5-(4-fluorophenyl)-6-pyridin-4-yl-2-(trifluoromethyl)pyrimidin-4-yl]-3-methylsulfanylpyrazole-4-carboxamide

C29H23F4N7OS — CID 24957543

IUPAC5-amino-N-(3,4-dimethylphenyl)-1-[5-(4-fluorophenyl)-6-pyridin-4-yl-2-(trifluoromethyl)pyrimidin-4-yl]-3-methylsulfanylpyrazole-4-carboxamide
SMILESCSc1nn(-c2nc(C(F)(F)F)nc(-c3ccncc3)c2-c2ccc(F)cc2)c(N)c1C(=O)Nc1ccc(C)c(C)c1
InChIInChI=1S/C29H23F4N7OS/c1-15-4-9-20(14-16(15)2)36-26(41)22-24(34)40(39-27(22)42-3)25-21(17-5-7-19(30)8-6-17)23(18-10-12-35-13-11-18)37-28(38-25)29(31,32)33/h4-14H,34H2,1-3H3,(H,36,41)
InChIKeyJYNYIMNMKWCCGY-UHFFFAOYSA-N
MW593.61 g/mol
LogP6.72
Rot. Bonds6

About 5-amino-N-(3,4-dimethylphenyl)-1-[5-(4-fluorophenyl)-6-pyridin-4-yl-2-(trifluoromethyl)pyrimidin-4-yl]-3-methylsulfanylpyrazole-4-carboxamide

5-amino-N-(3,4-dimethylphenyl)-1-[5-(4-fluorophenyl)-6-pyridin-4-yl-2-(trifluoromethyl)pyrimidin-4-yl]-3-methylsulfanylpyrazole-4-carboxamide (PubChem CID 24957543) has the molecular formula C29H23F4N7OS and a molecular weight of 593.61 g/mol. Its IUPAC name is 5-amino-N-(3,4-dimethylphenyl)-1-[5-(4-fluorophenyl)-6-pyridin-4-yl-2-(trifluoromethyl)pyrimidin-4-yl]-3-methylsulfanylpyrazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-N-(3,4-dimethylphenyl)-1-[5-(4-fluorophenyl)-6-pyridin-4-yl-2-(trifluoromethyl)pyrimidin-4-yl]-3-methylsulfanylpyrazole-4-carboxamide
PubChem CID24957543
Molecular FormulaC29H23F4N7OS
Molecular Weight593.61 g/mol
Exact Mass593.16
IUPAC Name5-amino-N-(3,4-dimethylphenyl)-1-[5-(4-fluorophenyl)-6-pyridin-4-yl-2-(trifluoromethyl)pyrimidin-4-yl]-3-methylsulfanylpyrazole-4-carboxamide
SMILESCSc1nn(-c2nc(C(F)(F)F)nc(-c3ccncc3)c2-c2ccc(F)cc2)c(N)c1C(=O)Nc1ccc(C)c(C)c1
InChIInChI=1S/C29H23F4N7OS/c1-15-4-9-20(14-16(15)2)36-26(41)22-24(34)40(39-27(22)42-3)25-21(17-5-7-19(30)8-6-17)23(18-10-12-35-13-11-18)37-28(38-25)29(31,32)33/h4-14H,34H2,1-3H3,(H,36,41)
InChIKeyJYNYIMNMKWCCGY-UHFFFAOYSA-N
XLogP6.72
TPSA111.61 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.61
LogP ≤ 56.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-amino-N-(3,4-dimethylphenyl)-1-[5-(4-fluorophenyl)-6-pyridin-4-yl-2-(trifluoromethyl)pyrimidin-4-yl]-3-methylsulfanylpyrazole-4-carboxamide?
The IUPAC name of 5-amino-N-(3,4-dimethylphenyl)-1-[5-(4-fluorophenyl)-6-pyridin-4-yl-2-(trifluoromethyl)pyrimidin-4-yl]-3-methylsulfanylpyrazole-4-carboxamide (CID 24957543) is 5-amino-N-(3,4-dimethylphenyl)-1-[5-(4-fluorophenyl)-6-pyridin-4-yl-2-(trifluoromethyl)pyrimidin-4-yl]-3-methylsulfanylpyrazole-4-carboxamide.
What is the SMILES notation for 5-amino-N-(3,4-dimethylphenyl)-1-[5-(4-fluorophenyl)-6-pyridin-4-yl-2-(trifluoromethyl)pyrimidin-4-yl]-3-methylsulfanylpyrazole-4-carboxamide?
The canonical SMILES for 5-amino-N-(3,4-dimethylphenyl)-1-[5-(4-fluorophenyl)-6-pyridin-4-yl-2-(trifluoromethyl)pyrimidin-4-yl]-3-methylsulfanylpyrazole-4-carboxamide is CSc1nn(-c2nc(C(F)(F)F)nc(-c3ccncc3)c2-c2ccc(F)cc2)c(N)c1C(=O)Nc1ccc(C)c(C)c1.
What is the InChIKey of 5-amino-N-(3,4-dimethylphenyl)-1-[5-(4-fluorophenyl)-6-pyridin-4-yl-2-(trifluoromethyl)pyrimidin-4-yl]-3-methylsulfanylpyrazole-4-carboxamide?
The InChIKey is JYNYIMNMKWCCGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23F4N7OS/c1-15-4-9-20(14-16(15)2)36-26(41)22-24(34)40(39-27(22)42-3)25-21(17-5-7-19(30)8-6-17)23(18-10-12-35-13-11-18)37-28(38-25)29(31,32)33/h4-14H,34H2,1-3H3,(H,36,41).
What are the key properties of 5-amino-N-(3,4-dimethylphenyl)-1-[5-(4-fluorophenyl)-6-pyridin-4-yl-2-(trifluoromethyl)pyrimidin-4-yl]-3-methylsulfanylpyrazole-4-carboxamide?
5-amino-N-(3,4-dimethylphenyl)-1-[5-(4-fluorophenyl)-6-pyridin-4-yl-2-(trifluoromethyl)pyrimidin-4-yl]-3-methylsulfanylpyrazole-4-carboxamide has a molecular weight of 593.61 g/mol, XLogP of 6.72, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-(3,4-dimethylphenyl)-1-[5-(4-fluorophenyl)-6-pyridin-4-yl-2-(trifluoromethyl)pyrimidin-4-yl]-3-methylsulfanylpyrazole-4-carboxamide is sourced from PubChem (CID 24957543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).