4-methyl-N-[3-pyrazol-1-yl-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide

C26H19F3N6OS — CID 51030152

IUPAC4-methyl-N-[3-pyrazol-1-yl-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide
SMILESCc1ccc(C(=O)Nc2cc(-n3cccn3)cc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)cs1
InChIInChI=1S/C26H19F3N6OS/c1-16-5-6-17(10-22(16)33-25-34-23(15-37-25)18-4-2-7-30-14-18)24(36)32-20-11-19(26(27,28)29)12-21(13-20)35-9-3-8-31-35/h2-15H,1H3,(H,32,36)(H,33,34)
InChIKeyXLFMQXZKOLMRQY-UHFFFAOYSA-N
MW520.54 g/mol
LogP6.71
Rot. Bonds6

About 4-methyl-N-[3-pyrazol-1-yl-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide

4-methyl-N-[3-pyrazol-1-yl-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide (PubChem CID 51030152) has the molecular formula C26H19F3N6OS and a molecular weight of 520.54 g/mol. Its IUPAC name is 4-methyl-N-[3-pyrazol-1-yl-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide.

Molecular Properties

Compound Name4-methyl-N-[3-pyrazol-1-yl-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide
PubChem CID51030152
Molecular FormulaC26H19F3N6OS
Molecular Weight520.54 g/mol
Exact Mass520.13
IUPAC Name4-methyl-N-[3-pyrazol-1-yl-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide
SMILESCc1ccc(C(=O)Nc2cc(-n3cccn3)cc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)cs1
InChIInChI=1S/C26H19F3N6OS/c1-16-5-6-17(10-22(16)33-25-34-23(15-37-25)18-4-2-7-30-14-18)24(36)32-20-11-19(26(27,28)29)12-21(13-20)35-9-3-8-31-35/h2-15H,1H3,(H,32,36)(H,33,34)
InChIKeyXLFMQXZKOLMRQY-UHFFFAOYSA-N
XLogP6.71
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.54
LogP ≤ 56.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[3-pyrazol-1-yl-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide?
The IUPAC name of 4-methyl-N-[3-pyrazol-1-yl-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide (CID 51030152) is 4-methyl-N-[3-pyrazol-1-yl-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide.
What is the SMILES notation for 4-methyl-N-[3-pyrazol-1-yl-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide?
The canonical SMILES for 4-methyl-N-[3-pyrazol-1-yl-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide is Cc1ccc(C(=O)Nc2cc(-n3cccn3)cc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)cs1.
What is the InChIKey of 4-methyl-N-[3-pyrazol-1-yl-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide?
The InChIKey is XLFMQXZKOLMRQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19F3N6OS/c1-16-5-6-17(10-22(16)33-25-34-23(15-37-25)18-4-2-7-30-14-18)24(36)32-20-11-19(26(27,28)29)12-21(13-20)35-9-3-8-31-35/h2-15H,1H3,(H,32,36)(H,33,34).
What are the key properties of 4-methyl-N-[3-pyrazol-1-yl-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide?
4-methyl-N-[3-pyrazol-1-yl-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide has a molecular weight of 520.54 g/mol, XLogP of 6.71, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[3-pyrazol-1-yl-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide is sourced from PubChem (CID 51030152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).