N-[4-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]imino-1,2-dimethylpyrido[3,4-d]pyrimidin-6-yl]propane-2-sulfonamide

C21H24F3N5O2S — CID 171566486

IUPACN-[4-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]imino-1,2-dimethylpyrido[3,4-d]pyrimidin-6-yl]propane-2-sulfonamide
SMILESCc1n/c(=N\[C@H](C)c2cccc(C(F)F)c2F)c2cc(NS(=O)(=O)C(C)C)ncc2n1C
InChIInChI=1S/C21H24F3N5O2S/c1-11(2)32(30,31)28-18-9-16-17(10-25-18)29(5)13(4)27-21(16)26-12(3)14-7-6-8-15(19(14)22)20(23)24/h6-12,20H,1-5H3,(H,25,28)/b26-21-/t12-/m1/s1
InChIKeyQZGBLYDYKQJKAD-ZNGLMUNFSA-N
MW467.52 g/mol
LogP4.17
Rot. Bonds6

About N-[4-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]imino-1,2-dimethylpyrido[3,4-d]pyrimidin-6-yl]propane-2-sulfonamide

N-[4-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]imino-1,2-dimethylpyrido[3,4-d]pyrimidin-6-yl]propane-2-sulfonamide (PubChem CID 171566486) has the molecular formula C21H24F3N5O2S and a molecular weight of 467.52 g/mol. Its IUPAC name is N-[4-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]imino-1,2-dimethylpyrido[3,4-d]pyrimidin-6-yl]propane-2-sulfonamide.

Molecular Properties

Compound NameN-[4-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]imino-1,2-dimethylpyrido[3,4-d]pyrimidin-6-yl]propane-2-sulfonamide
PubChem CID171566486
Molecular FormulaC21H24F3N5O2S
Molecular Weight467.52 g/mol
Exact Mass467.16
IUPAC NameN-[4-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]imino-1,2-dimethylpyrido[3,4-d]pyrimidin-6-yl]propane-2-sulfonamide
SMILESCc1n/c(=N\[C@H](C)c2cccc(C(F)F)c2F)c2cc(NS(=O)(=O)C(C)C)ncc2n1C
InChIInChI=1S/C21H24F3N5O2S/c1-11(2)32(30,31)28-18-9-16-17(10-25-18)29(5)13(4)27-21(16)26-12(3)14-7-6-8-15(19(14)22)20(23)24/h6-12,20H,1-5H3,(H,25,28)/b26-21-/t12-/m1/s1
InChIKeyQZGBLYDYKQJKAD-ZNGLMUNFSA-N
XLogP4.17
TPSA89.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.52
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

6-chloro-N-[1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-1,2-dimethylpyrido[3,4-d]pyrimidin-4-imine
CID 174240668
N-[3-[4-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]imino-1,2-dimethylpyrido[3,4-d]pyrimidin-6-yl]prop-2-enyl]acetamide
CID 171566677
tert-butyl N-[3-[4-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]imino-1,2-dimethylpyrido[3,4-d]pyrimidin-6-yl]prop-2-ynyl]carbamate
CID 171566454
1-[4-[4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylimino]-1,2-dimethylpyrido[3,4-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 174240705
6-(4,4-difluoropiperidin-1-yl)-1,2-dimethyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]pyrido[3,4-d]pyrimidin-4-imine
CID 171724681
3-[(1R)-1-[(1,2-dimethyl-6-pyrrolidin-1-ylpyrido[3,4-d]pyrimidin-4-ylidene)amino]ethyl]-2-methylbenzonitrile
CID 171566390
1-[(2R)-4-[1,2-dimethyl-4-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]iminopyrido[3,4-d]pyrimidin-6-yl]-4-hydroxy-2-methylpiperidin-1-yl]ethanone
CID 171566408
4-[1,2-dimethyl-4-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]iminopyrido[3,4-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxamide
CID 171566371
1-[4-[4-[(1R)-1-(3-isocyano-2-methylphenyl)ethyl]imino-1,2-dimethylpyrido[3,4-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 171724639
1-[4-[1,2-dimethyl-4-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]iminopyrido[3,4-d]pyrimidin-6-yl]-2-methyl-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 174240578
5-[12-chloro-10-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]imino-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,11-tetraen-7-yl]-1-methylpyridin-2-one
CID 176632947
5-[10-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]imino-4,4,12-trimethyl-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,11-tetraen-7-yl]-1-methylpyridin-2-one
CID 176632969

Frequently Asked Questions

What is the IUPAC name of N-[4-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]imino-1,2-dimethylpyrido[3,4-d]pyrimidin-6-yl]propane-2-sulfonamide?
The IUPAC name of N-[4-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]imino-1,2-dimethylpyrido[3,4-d]pyrimidin-6-yl]propane-2-sulfonamide (CID 171566486) is N-[4-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]imino-1,2-dimethylpyrido[3,4-d]pyrimidin-6-yl]propane-2-sulfonamide.
What is the SMILES notation for N-[4-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]imino-1,2-dimethylpyrido[3,4-d]pyrimidin-6-yl]propane-2-sulfonamide?
The canonical SMILES for N-[4-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]imino-1,2-dimethylpyrido[3,4-d]pyrimidin-6-yl]propane-2-sulfonamide is Cc1n/c(=N\[C@H](C)c2cccc(C(F)F)c2F)c2cc(NS(=O)(=O)C(C)C)ncc2n1C.
What is the InChIKey of N-[4-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]imino-1,2-dimethylpyrido[3,4-d]pyrimidin-6-yl]propane-2-sulfonamide?
The InChIKey is QZGBLYDYKQJKAD-ZNGLMUNFSA-N. The full InChI is InChI=1S/C21H24F3N5O2S/c1-11(2)32(30,31)28-18-9-16-17(10-25-18)29(5)13(4)27-21(16)26-12(3)14-7-6-8-15(19(14)22)20(23)24/h6-12,20H,1-5H3,(H,25,28)/b26-21-/t12-/m1/s1.
What are the key properties of N-[4-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]imino-1,2-dimethylpyrido[3,4-d]pyrimidin-6-yl]propane-2-sulfonamide?
N-[4-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]imino-1,2-dimethylpyrido[3,4-d]pyrimidin-6-yl]propane-2-sulfonamide has a molecular weight of 467.52 g/mol, XLogP of 4.17, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]imino-1,2-dimethylpyrido[3,4-d]pyrimidin-6-yl]propane-2-sulfonamide is sourced from PubChem (CID 171566486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).