N-[4-[[5-(4-bromo-2-fluoroanilino)-4-methyl-3-pyridinyl]methyl]-3-fluoro-2-pyridinyl]-N-methylsulfonylmethanesulfonamide

C20H19BrF2N4O4S2 — CID 174161666

IUPACN-[4-[[5-(4-bromo-2-fluoroanilino)-4-methyl-3-pyridinyl]methyl]-3-fluoro-2-pyridinyl]-N-methylsulfonylmethanesulfonamide
SMILESCc1c(Cc2ccnc(N(S(C)(=O)=O)S(C)(=O)=O)c2F)cncc1Nc1ccc(Br)cc1F
InChIInChI=1S/C20H19BrF2N4O4S2/c1-12-14(10-24-11-18(12)26-17-5-4-15(21)9-16(17)22)8-13-6-7-25-20(19(13)23)27(32(2,28)29)33(3,30)31/h4-7,9-11,26H,8H2,1-3H3
InChIKeyQCXUNXAMGHEIQY-UHFFFAOYSA-N
MW561.43 g/mol
LogP3.89
Rot. Bonds7

About N-[4-[[5-(4-bromo-2-fluoroanilino)-4-methyl-3-pyridinyl]methyl]-3-fluoro-2-pyridinyl]-N-methylsulfonylmethanesulfonamide

N-[4-[[5-(4-bromo-2-fluoroanilino)-4-methyl-3-pyridinyl]methyl]-3-fluoro-2-pyridinyl]-N-methylsulfonylmethanesulfonamide (PubChem CID 174161666) has the molecular formula C20H19BrF2N4O4S2 and a molecular weight of 561.43 g/mol. Its IUPAC name is N-[4-[[5-(4-bromo-2-fluoroanilino)-4-methyl-3-pyridinyl]methyl]-3-fluoro-2-pyridinyl]-N-methylsulfonylmethanesulfonamide.

Molecular Properties

Compound NameN-[4-[[5-(4-bromo-2-fluoroanilino)-4-methyl-3-pyridinyl]methyl]-3-fluoro-2-pyridinyl]-N-methylsulfonylmethanesulfonamide
PubChem CID174161666
Molecular FormulaC20H19BrF2N4O4S2
Molecular Weight561.43 g/mol
Exact Mass560.00
IUPAC NameN-[4-[[5-(4-bromo-2-fluoroanilino)-4-methyl-3-pyridinyl]methyl]-3-fluoro-2-pyridinyl]-N-methylsulfonylmethanesulfonamide
SMILESCc1c(Cc2ccnc(N(S(C)(=O)=O)S(C)(=O)=O)c2F)cncc1Nc1ccc(Br)cc1F
InChIInChI=1S/C20H19BrF2N4O4S2/c1-12-14(10-24-11-18(12)26-17-5-4-15(21)9-16(17)22)8-13-6-7-25-20(19(13)23)27(32(2,28)29)33(3,30)31/h4-7,9-11,26H,8H2,1-3H3
InChIKeyQCXUNXAMGHEIQY-UHFFFAOYSA-N
XLogP3.89
TPSA109.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.43
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[4-[[5-(4-bromo-2-fluoroanilino)-4-methyl-3-pyridinyl]methyl]-3-fluoro-2-pyridinyl]-N-methylsulfonylmethanesulfonamide with MolForge

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Related Compounds

N-(4-chloro-2-fluorophenyl)-5-[(3-fluoro-2-methylsulfonyl-4-pyridinyl)methyl]-4-methylpyridin-3-amine
CID 174161802
tert-butyl N-[3-fluoro-4-[[5-[2-fluoro-4-(trifluoromethyl)anilino]-4-methyl-3-pyridinyl]methyl]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 174161497
3-fluoro-4-[[5-(2-fluoro-4-methoxyanilino)-4-methyl-3-pyridinyl]methyl]pyridin-2-amine
CID 174161470
4-[[5-(4-chloro-2-methoxyanilino)-4-methyl-3-pyridinyl]methyl]-3-fluoropyridin-2-amine
CID 174161437
[4-[[5-[(5-chloro-3-fluoro-2-pyridinyl)amino]-4-methyl-3-pyridinyl]methyl]-3-fluoro-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid
CID 174161657
[3-(4-bromo-2-fluoroanilino)-4-pyridinyl]-ethyl-oxophosphanium
CID 170193447
4-[[3-(4-chloro-2-fluoroanilino)-2-methylphenyl]methyl]-3-fluoro-N-(methylsulfamoyl)pyridin-2-amine
CID 174163632
[4-[[3-(4-chloro-2-fluoroanilino)-2-methylphenyl]methyl]-3-fluoro-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid
CID 174161821
3-fluoro-N-(methylsulfamoyl)-4-[[4-methyl-5-[[5-(trifluoromethoxy)-2-pyridinyl]amino]-3-pyridinyl]methyl]pyridin-2-amine
CID 174163631
2-(4-bromo-2-fluoroanilino)-3,4-difluoro-5-[[3-fluoro-2-(methylsulfamoylamino)-4-pyridinyl]methyl]-N-methoxybenzamide
CID 156808833
N-(4-bromo-2-fluorophenyl)-4-fluoro-1-methylbenzimidazol-5-amine
CID 141356977
4-N-(4-bromo-2-fluorophenyl)-6-N-pyridin-4-ylpyrimidine-4,5,6-triamine
CID 22543522

Frequently Asked Questions

What is the IUPAC name of N-[4-[[5-(4-bromo-2-fluoroanilino)-4-methyl-3-pyridinyl]methyl]-3-fluoro-2-pyridinyl]-N-methylsulfonylmethanesulfonamide?
The IUPAC name of N-[4-[[5-(4-bromo-2-fluoroanilino)-4-methyl-3-pyridinyl]methyl]-3-fluoro-2-pyridinyl]-N-methylsulfonylmethanesulfonamide (CID 174161666) is N-[4-[[5-(4-bromo-2-fluoroanilino)-4-methyl-3-pyridinyl]methyl]-3-fluoro-2-pyridinyl]-N-methylsulfonylmethanesulfonamide.
What is the SMILES notation for N-[4-[[5-(4-bromo-2-fluoroanilino)-4-methyl-3-pyridinyl]methyl]-3-fluoro-2-pyridinyl]-N-methylsulfonylmethanesulfonamide?
The canonical SMILES for N-[4-[[5-(4-bromo-2-fluoroanilino)-4-methyl-3-pyridinyl]methyl]-3-fluoro-2-pyridinyl]-N-methylsulfonylmethanesulfonamide is Cc1c(Cc2ccnc(N(S(C)(=O)=O)S(C)(=O)=O)c2F)cncc1Nc1ccc(Br)cc1F.
What is the InChIKey of N-[4-[[5-(4-bromo-2-fluoroanilino)-4-methyl-3-pyridinyl]methyl]-3-fluoro-2-pyridinyl]-N-methylsulfonylmethanesulfonamide?
The InChIKey is QCXUNXAMGHEIQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrF2N4O4S2/c1-12-14(10-24-11-18(12)26-17-5-4-15(21)9-16(17)22)8-13-6-7-25-20(19(13)23)27(32(2,28)29)33(3,30)31/h4-7,9-11,26H,8H2,1-3H3.
What are the key properties of N-[4-[[5-(4-bromo-2-fluoroanilino)-4-methyl-3-pyridinyl]methyl]-3-fluoro-2-pyridinyl]-N-methylsulfonylmethanesulfonamide?
N-[4-[[5-(4-bromo-2-fluoroanilino)-4-methyl-3-pyridinyl]methyl]-3-fluoro-2-pyridinyl]-N-methylsulfonylmethanesulfonamide has a molecular weight of 561.43 g/mol, XLogP of 3.89, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[5-(4-bromo-2-fluoroanilino)-4-methyl-3-pyridinyl]methyl]-3-fluoro-2-pyridinyl]-N-methylsulfonylmethanesulfonamide is sourced from PubChem (CID 174161666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).