N-[2-[[2-[(3-methyl-2H-indazol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]methanesulfonamide

C20H18F3N7O2S — CID 175544747

IUPACN-[2-[[2-[(3-methyl-2H-indazol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]methanesulfonamide
SMILESCc1[nH]nc2ccc(Nc3ncc(C(F)(F)F)c(Nc4ccccc4NS(C)(=O)=O)n3)cc12
InChIInChI=1S/C20H18F3N7O2S/c1-11-13-9-12(7-8-15(13)29-28-11)25-19-24-10-14(20(21,22)23)18(27-19)26-16-5-3-4-6-17(16)30-33(2,31)32/h3-10,30H,1-2H3,(H,28,29)(H2,24,25,26,27)
InChIKeyIERQLGHGKNORDR-UHFFFAOYSA-N
MW477.47 g/mol
LogP4.54
Rot. Bonds6

About N-[2-[[2-[(3-methyl-2H-indazol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]methanesulfonamide

N-[2-[[2-[(3-methyl-2H-indazol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]methanesulfonamide (PubChem CID 175544747) has the molecular formula C20H18F3N7O2S and a molecular weight of 477.47 g/mol. Its IUPAC name is N-[2-[[2-[(3-methyl-2H-indazol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-[[2-[(3-methyl-2H-indazol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]methanesulfonamide
PubChem CID175544747
Molecular FormulaC20H18F3N7O2S
Molecular Weight477.47 g/mol
Exact Mass477.12
IUPAC NameN-[2-[[2-[(3-methyl-2H-indazol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]methanesulfonamide
SMILESCc1[nH]nc2ccc(Nc3ncc(C(F)(F)F)c(Nc4ccccc4NS(C)(=O)=O)n3)cc12
InChIInChI=1S/C20H18F3N7O2S/c1-11-13-9-12(7-8-15(13)29-28-11)25-19-24-10-14(20(21,22)23)18(27-19)26-16-5-3-4-6-17(16)30-33(2,31)32/h3-10,30H,1-2H3,(H,28,29)(H2,24,25,26,27)
InChIKeyIERQLGHGKNORDR-UHFFFAOYSA-N
XLogP4.54
TPSA124.69 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.47
LogP ≤ 54.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-[[2-(2H-benzotriazol-5-ylamino)-5-fluoropyrimidin-4-yl]amino]phenyl]methanesulfonamide
CID 58236446
N-[2-[[5-chloro-2-[[3-(oxan-4-yl)-2H-indazol-6-yl]amino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide
CID 175544697
N-[2-[[5-fluoro-2-(4-methyl-3-nitrosoanilino)pyrimidin-4-yl]amino]phenyl]methanesulfonamide
CID 88956661
N-[2-[[5-methyl-2-[[3-(4-methylpiperazin-1-yl)-1H-indazol-6-yl]amino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide
CID 175544787
N-[2-[[2-(2-methoxy-4-piperazin-1-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]methanesulfonamide
CID 142497273
N-[2-[[5-fluoro-2-[2-(methanesulfonamido)anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide
CID 22060597
ethyl 6-[[5-chloro-4-[2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]-2-methyl-1H-indole-3-carboxylate
CID 154640741
N-[2-[[5-fluoro-2-[4-(2-methyl-1,3-thiazol-4-yl)anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide
CID 58236431
N,N-diethyl-2-[3-[[5-fluoro-4-[2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]phenoxy]acetamide;2,2,2-trifluoroacetic acid
CID 66884870
5-(fluoromethyl)-4-N-(3-methyl-2H-indazol-6-yl)-2-N-[3-(methylsulfonylmethyl)phenyl]pyrimidine-2,4-diamine
CID 90910321
2-[3-[[5-chloro-4-[2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]phenoxy]acetic acid
CID 66884644
4-N-(2-dimethylphosphanylphenyl)-2-N-(2-methylindazol-6-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 175899030

Frequently Asked Questions

What is the IUPAC name of N-[2-[[2-[(3-methyl-2H-indazol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]methanesulfonamide?
The IUPAC name of N-[2-[[2-[(3-methyl-2H-indazol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]methanesulfonamide (CID 175544747) is N-[2-[[2-[(3-methyl-2H-indazol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]methanesulfonamide.
What is the SMILES notation for N-[2-[[2-[(3-methyl-2H-indazol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]methanesulfonamide?
The canonical SMILES for N-[2-[[2-[(3-methyl-2H-indazol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]methanesulfonamide is Cc1[nH]nc2ccc(Nc3ncc(C(F)(F)F)c(Nc4ccccc4NS(C)(=O)=O)n3)cc12.
What is the InChIKey of N-[2-[[2-[(3-methyl-2H-indazol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]methanesulfonamide?
The InChIKey is IERQLGHGKNORDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N7O2S/c1-11-13-9-12(7-8-15(13)29-28-11)25-19-24-10-14(20(21,22)23)18(27-19)26-16-5-3-4-6-17(16)30-33(2,31)32/h3-10,30H,1-2H3,(H,28,29)(H2,24,25,26,27).
What are the key properties of N-[2-[[2-[(3-methyl-2H-indazol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]methanesulfonamide?
N-[2-[[2-[(3-methyl-2H-indazol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]methanesulfonamide has a molecular weight of 477.47 g/mol, XLogP of 4.54, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[2-[(3-methyl-2H-indazol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]methanesulfonamide is sourced from PubChem (CID 175544747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).