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

C25H17F6N5O3S2 — CID 11556285

IUPACN-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-3,5-bis(trifluoromethylsulfinyl)benzamide
SMILESCc1ccc(NC(=O)c2cc(S(=O)C(F)(F)F)cc(S(=O)C(F)(F)F)c2)cc1Nc1nccc(-c2cccnc2)n1
InChIInChI=1S/C25H17F6N5O3S2/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(40(38)24(26,27)28)12-19(10-16)41(39)25(29,30)31/h2-13H,1H3,(H,34,37)(H,33,35,36)
InChIKeyXOLMRLRIZKXNCP-UHFFFAOYSA-N
MW613.57 g/mol
LogP6.10
Rot. Bonds7

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

N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-3,5-bis(trifluoromethylsulfinyl)benzamide (PubChem CID 11556285) has the molecular formula C25H17F6N5O3S2 and a molecular weight of 613.57 g/mol. Its IUPAC name is N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-3,5-bis(trifluoromethylsulfinyl)benzamide.

Molecular Properties

Compound NameN-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-3,5-bis(trifluoromethylsulfinyl)benzamide
PubChem CID11556285
Molecular FormulaC25H17F6N5O3S2
Molecular Weight613.57 g/mol
Exact Mass613.07
IUPAC NameN-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-3,5-bis(trifluoromethylsulfinyl)benzamide
SMILESCc1ccc(NC(=O)c2cc(S(=O)C(F)(F)F)cc(S(=O)C(F)(F)F)c2)cc1Nc1nccc(-c2cccnc2)n1
InChIInChI=1S/C25H17F6N5O3S2/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(40(38)24(26,27)28)12-19(10-16)41(39)25(29,30)31/h2-13H,1H3,(H,34,37)(H,33,35,36)
InChIKeyXOLMRLRIZKXNCP-UHFFFAOYSA-N
XLogP6.10
TPSA113.94 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.57
LogP ≤ 56.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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
(E)-4-(4-(Dimethylamino)but-2-enamido)-N-(4-methyl-3-((4-(pyridin-3-yl)pyrimidin-2-yl)amino)phenyl)benzamide
CID 25123232
4-Methyl-N-[4-methyl-3-(4-pyridin-3-yl-pyrimidin-2-ylamino)-phenyl]-benzamide
CID 9822042
4-Fluoro-N-[3-(4-pyridin-3-yl-pyrimidin-2-ylamino)-phenyl]-benzamide
CID 11338122
N-[3-(4-Pyridin-3-yl-pyrimidin-2-ylamino)-phenyl]-benzamide
CID 11440028
N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-[(prop-2-enoylamino)methyl]benzamide
CID 25123233
N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-(prop-2-enoylamino)benzamide
CID 25128184

Frequently Asked Questions

What is the IUPAC name of N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-3,5-bis(trifluoromethylsulfinyl)benzamide?
The IUPAC name of N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-3,5-bis(trifluoromethylsulfinyl)benzamide (CID 11556285) is N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-3,5-bis(trifluoromethylsulfinyl)benzamide.
What is the SMILES notation for N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-3,5-bis(trifluoromethylsulfinyl)benzamide?
The canonical SMILES for N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-3,5-bis(trifluoromethylsulfinyl)benzamide is Cc1ccc(NC(=O)c2cc(S(=O)C(F)(F)F)cc(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]-3,5-bis(trifluoromethylsulfinyl)benzamide?
The InChIKey is XOLMRLRIZKXNCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17F6N5O3S2/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(40(38)24(26,27)28)12-19(10-16)41(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(trifluoromethylsulfinyl)benzamide?
N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-3,5-bis(trifluoromethylsulfinyl)benzamide has a molecular weight of 613.57 g/mol, XLogP of 6.10, 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(trifluoromethylsulfinyl)benzamide is sourced from PubChem (CID 11556285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).