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

C24H18F3N5O3S — CID 11548024

IUPACN-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-3-(trifluoromethylsulfonyl)benzamide
SMILESCc1ccc(NC(=O)c2cccc(S(=O)(=O)C(F)(F)F)c2)cc1Nc1nccc(-c2cccnc2)n1
InChIInChI=1S/C24H18F3N5O3S/c1-15-7-8-18(30-22(33)16-4-2-6-19(12-16)36(34,35)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)
InChIKeySCDUZEXJWFANOL-UHFFFAOYSA-N
MW513.50 g/mol
LogP5.14
Rot. Bonds6

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

N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-3-(trifluoromethylsulfonyl)benzamide (PubChem CID 11548024) has the molecular formula C24H18F3N5O3S and a molecular weight of 513.50 g/mol. Its IUPAC name is N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-3-(trifluoromethylsulfonyl)benzamide.

Molecular Properties

Compound NameN-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-3-(trifluoromethylsulfonyl)benzamide
PubChem CID11548024
Molecular FormulaC24H18F3N5O3S
Molecular Weight513.50 g/mol
Exact Mass513.11
IUPAC NameN-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-3-(trifluoromethylsulfonyl)benzamide
SMILESCc1ccc(NC(=O)c2cccc(S(=O)(=O)C(F)(F)F)c2)cc1Nc1nccc(-c2cccnc2)n1
InChIInChI=1S/C24H18F3N5O3S/c1-15-7-8-18(30-22(33)16-4-2-6-19(12-16)36(34,35)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)
InChIKeySCDUZEXJWFANOL-UHFFFAOYSA-N
XLogP5.14
TPSA113.94 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.50
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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-(trifluoromethylsulfonyl)benzamide?
The IUPAC name of N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-3-(trifluoromethylsulfonyl)benzamide (CID 11548024) is N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-3-(trifluoromethylsulfonyl)benzamide.
What is the SMILES notation for N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-3-(trifluoromethylsulfonyl)benzamide?
The canonical SMILES for N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-3-(trifluoromethylsulfonyl)benzamide is Cc1ccc(NC(=O)c2cccc(S(=O)(=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-(trifluoromethylsulfonyl)benzamide?
The InChIKey is SCDUZEXJWFANOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F3N5O3S/c1-15-7-8-18(30-22(33)16-4-2-6-19(12-16)36(34,35)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-(trifluoromethylsulfonyl)benzamide?
N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-3-(trifluoromethylsulfonyl)benzamide has a molecular weight of 513.50 g/mol, XLogP of 5.14, 6 rotatable bonds, 2 hydrogen bond donors, and 7 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-(trifluoromethylsulfonyl)benzamide is sourced from PubChem (CID 11548024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).