N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-3-(trifluoromethylsulfinyl)benzamide

C24H18F3N5O2S — CID 11698935

IUPACN-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-3-(trifluoromethylsulfinyl)benzamide
SMILESCc1ccc(NC(=O)c2cccc(S(=O)C(F)(F)F)c2)cc1Nc1nccc(-c2cccnc2)n1
InChIInChI=1S/C24H18F3N5O2S/c1-15-7-8-18(30-22(33)16-4-2-6-19(12-16)35(34)24(25,26)27)13-21(15)32-23-29-11-9-20(31-23)17-5-3-10-28-14-17/h2-14H,1H3,(H,30,33)(H,29,31,32)
InChIKeyATPCXLUDDYKTDJ-UHFFFAOYSA-N
MW497.50 g/mol
LogP5.47
Rot. Bonds6

About N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-3-(trifluoromethylsulfinyl)benzamide

N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-3-(trifluoromethylsulfinyl)benzamide (PubChem CID 11698935) has the molecular formula C24H18F3N5O2S and a molecular weight of 497.50 g/mol. Its IUPAC name is N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-3-(trifluoromethylsulfinyl)benzamide.

Molecular Properties

Compound NameN-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-3-(trifluoromethylsulfinyl)benzamide
PubChem CID11698935
Molecular FormulaC24H18F3N5O2S
Molecular Weight497.50 g/mol
Exact Mass497.11
IUPAC NameN-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-3-(trifluoromethylsulfinyl)benzamide
SMILESCc1ccc(NC(=O)c2cccc(S(=O)C(F)(F)F)c2)cc1Nc1nccc(-c2cccnc2)n1
InChIInChI=1S/C24H18F3N5O2S/c1-15-7-8-18(30-22(33)16-4-2-6-19(12-16)35(34)24(25,26)27)13-21(15)32-23-29-11-9-20(31-23)17-5-3-10-28-14-17/h2-14H,1H3,(H,30,33)(H,29,31,32)
InChIKeyATPCXLUDDYKTDJ-UHFFFAOYSA-N
XLogP5.47
TPSA96.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.50
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-3-(trifluoromethylsulfinyl)benzamide?
The IUPAC name of N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-3-(trifluoromethylsulfinyl)benzamide (CID 11698935) is N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-3-(trifluoromethylsulfinyl)benzamide.
What is the SMILES notation for N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-3-(trifluoromethylsulfinyl)benzamide?
The canonical SMILES for N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-3-(trifluoromethylsulfinyl)benzamide is Cc1ccc(NC(=O)c2cccc(S(=O)C(F)(F)F)c2)cc1Nc1nccc(-c2cccnc2)n1.
What is the InChIKey of N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-3-(trifluoromethylsulfinyl)benzamide?
The InChIKey is ATPCXLUDDYKTDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F3N5O2S/c1-15-7-8-18(30-22(33)16-4-2-6-19(12-16)35(34)24(25,26)27)13-21(15)32-23-29-11-9-20(31-23)17-5-3-10-28-14-17/h2-14H,1H3,(H,30,33)(H,29,31,32).
What are the key properties of N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-3-(trifluoromethylsulfinyl)benzamide?
N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-3-(trifluoromethylsulfinyl)benzamide has a molecular weight of 497.50 g/mol, XLogP of 5.47, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-3-(trifluoromethylsulfinyl)benzamide is sourced from PubChem (CID 11698935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).