N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-3,5-bis(trifluoromethylsulfanyl)benzamide

C25H17F6N5OS2 — CID 11664261

IUPACN-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-3,5-bis(trifluoromethylsulfanyl)benzamide
SMILESCc1ccc(NC(=O)c2cc(SC(F)(F)F)cc(SC(F)(F)F)c2)cc1Nc1nccc(-c2cccnc2)n1
InChIInChI=1S/C25H17F6N5OS2/c1-14-4-5-17(11-21(14)36-23-33-8-6-20(35-23)15-3-2-7-32-13-15)34-22(37)16-9-18(38-24(26,27)28)12-19(10-16)39-25(29,30)31/h2-13H,1H3,(H,34,37)(H,33,35,36)
InChIKeyJTRXPGBSZLTIFI-UHFFFAOYSA-N
MW581.57 g/mol
LogP8.07
Rot. Bonds7

About N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-3,5-bis(trifluoromethylsulfanyl)benzamide

N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-3,5-bis(trifluoromethylsulfanyl)benzamide (PubChem CID 11664261) has the molecular formula C25H17F6N5OS2 and a molecular weight of 581.57 g/mol. Its IUPAC name is N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-3,5-bis(trifluoromethylsulfanyl)benzamide.

Molecular Properties

Compound NameN-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-3,5-bis(trifluoromethylsulfanyl)benzamide
PubChem CID11664261
Molecular FormulaC25H17F6N5OS2
Molecular Weight581.57 g/mol
Exact Mass581.08
IUPAC NameN-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-3,5-bis(trifluoromethylsulfanyl)benzamide
SMILESCc1ccc(NC(=O)c2cc(SC(F)(F)F)cc(SC(F)(F)F)c2)cc1Nc1nccc(-c2cccnc2)n1
InChIInChI=1S/C25H17F6N5OS2/c1-14-4-5-17(11-21(14)36-23-33-8-6-20(35-23)15-3-2-7-32-13-15)34-22(37)16-9-18(38-24(26,27)28)12-19(10-16)39-25(29,30)31/h2-13H,1H3,(H,34,37)(H,33,35,36)
InChIKeyJTRXPGBSZLTIFI-UHFFFAOYSA-N
XLogP8.07
TPSA79.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.57
LogP ≤ 58.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

Imatinib
CID 5291
Cgp-74588
CID 9869737
4-methyl-3-(3-(pyrimidin-4-yl)pyridin-2-ylamino)-N-(3-(trifluoromethyl)phenyl)benzamide
CID 11518031
N-{4-Methyl-3-[(3-pyrimidin-4-ylpyridin-2-YL)amino]phenyl}-3-(trifluoromethyl)benzamide
CID 16040281
Cgp-53716
CID 9864718
4-Methyl-3-(4-(pyridin-3-yl) pyrimidin-2-ylamino)-N-(3-(trifluoro methyl) phenyl) benzamide (A2)
CID 11316850
Type II inhibitor, 2
CID 11518032
4-methyl-3-(3-(pyrimidin-4-yl)pyridin-2-ylamino)-N-(4-(trifluoromethyl)phenyl)benzamide
CID 11648060
Jnk-IN-2
CID 57340680
N-(2,6-dimethylphenyl)-4-[(5-methyl-4-pyridin-4-ylpyrimidin-2-yl)amino]benzamide
CID 72725631
N-(2-fluorophenyl)-4-methyl-3-(4-(pyridin-3-yl) pyrimidin-2-ylamino) benzamide (A6)
CID 76401486
N-(3,5-bis(trifluoromethyl) phenyl)-4-methyl-3-(4-(pyridin-3-yl) pyrimidin-2-ylamino) benzamide (A8)
CID 76401488

Frequently Asked Questions

What is the IUPAC name of N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-3,5-bis(trifluoromethylsulfanyl)benzamide?
The IUPAC name of N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-3,5-bis(trifluoromethylsulfanyl)benzamide (CID 11664261) is N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-3,5-bis(trifluoromethylsulfanyl)benzamide.
What is the SMILES notation for N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-3,5-bis(trifluoromethylsulfanyl)benzamide?
The canonical SMILES for N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-3,5-bis(trifluoromethylsulfanyl)benzamide is Cc1ccc(NC(=O)c2cc(SC(F)(F)F)cc(SC(F)(F)F)c2)cc1Nc1nccc(-c2cccnc2)n1.
What is the InChIKey of N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-3,5-bis(trifluoromethylsulfanyl)benzamide?
The InChIKey is JTRXPGBSZLTIFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17F6N5OS2/c1-14-4-5-17(11-21(14)36-23-33-8-6-20(35-23)15-3-2-7-32-13-15)34-22(37)16-9-18(38-24(26,27)28)12-19(10-16)39-25(29,30)31/h2-13H,1H3,(H,34,37)(H,33,35,36).
What are the key properties of N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-3,5-bis(trifluoromethylsulfanyl)benzamide?
N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-3,5-bis(trifluoromethylsulfanyl)benzamide has a molecular weight of 581.57 g/mol, XLogP of 8.07, 7 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]-3,5-bis(trifluoromethylsulfanyl)benzamide is sourced from PubChem (CID 11664261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).