N-[2-[[difluoromethyl-[5-fluoro-2-[(2-oxo-1,3-dihydroindol-7-yl)amino]pyrimidin-4-yl]amino]methyl]phenyl]-N-ethylethanesulfonamide

C24H25F3N6O3S — CID 11606242

IUPACN-[2-[[difluoromethyl-[5-fluoro-2-[(2-oxo-1,3-dihydroindol-7-yl)amino]pyrimidin-4-yl]amino]methyl]phenyl]-N-ethylethanesulfonamide
SMILESCCN(c1ccccc1CN(c1nc(Nc2cccc3c2NC(=O)C3)ncc1F)C(F)F)S(=O)(=O)CC
InChIInChI=1S/C24H25F3N6O3S/c1-3-33(37(35,36)4-2)19-11-6-5-8-16(19)14-32(23(26)27)22-17(25)13-28-24(31-22)29-18-10-7-9-15-12-20(34)30-21(15)18/h5-11,13,23H,3-4,12,14H2,1-2H3,(H,30,34)(H,28,29,31)
InChIKeySAXBRYRMDRZNHY-UHFFFAOYSA-N
MW534.56 g/mol
LogP4.26
Rot. Bonds10

About N-[2-[[difluoromethyl-[5-fluoro-2-[(2-oxo-1,3-dihydroindol-7-yl)amino]pyrimidin-4-yl]amino]methyl]phenyl]-N-ethylethanesulfonamide

N-[2-[[difluoromethyl-[5-fluoro-2-[(2-oxo-1,3-dihydroindol-7-yl)amino]pyrimidin-4-yl]amino]methyl]phenyl]-N-ethylethanesulfonamide (PubChem CID 11606242) has the molecular formula C24H25F3N6O3S and a molecular weight of 534.56 g/mol. Its IUPAC name is N-[2-[[difluoromethyl-[5-fluoro-2-[(2-oxo-1,3-dihydroindol-7-yl)amino]pyrimidin-4-yl]amino]methyl]phenyl]-N-ethylethanesulfonamide.

Molecular Properties

Compound NameN-[2-[[difluoromethyl-[5-fluoro-2-[(2-oxo-1,3-dihydroindol-7-yl)amino]pyrimidin-4-yl]amino]methyl]phenyl]-N-ethylethanesulfonamide
PubChem CID11606242
Molecular FormulaC24H25F3N6O3S
Molecular Weight534.56 g/mol
Exact Mass534.17
IUPAC NameN-[2-[[difluoromethyl-[5-fluoro-2-[(2-oxo-1,3-dihydroindol-7-yl)amino]pyrimidin-4-yl]amino]methyl]phenyl]-N-ethylethanesulfonamide
SMILESCCN(c1ccccc1CN(c1nc(Nc2cccc3c2NC(=O)C3)ncc1F)C(F)F)S(=O)(=O)CC
InChIInChI=1S/C24H25F3N6O3S/c1-3-33(37(35,36)4-2)19-11-6-5-8-16(19)14-32(23(26)27)22-17(25)13-28-24(31-22)29-18-10-7-9-15-12-20(34)30-21(15)18/h5-11,13,23H,3-4,12,14H2,1-2H3,(H,30,34)(H,28,29,31)
InChIKeySAXBRYRMDRZNHY-UHFFFAOYSA-N
XLogP4.26
TPSA107.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.56
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

N-[2-[[difluoromethyl-[5-fluoro-2-[(2-oxo-1,3-dihydroindol-4-yl)amino]pyrimidin-4-yl]amino]methyl]-3-pyridinyl]-N-methylmethanesulfonamide
CID 11720355
N-methyl-N-[3-[[2-[(2-oxo-1,3-dihydroindol-7-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]ethanesulfonamide
CID 91601387
N-[3-[[difluoromethyl-[5-fluoro-2-[(2-oxo-1,3-dihydroindol-6-yl)amino]pyrimidin-4-yl]amino]methyl]-5,6-dimethylpyrazin-2-yl]-N-methylmethanesulfonamide
CID 11504770
N-[3-[difluoromethyl-[5-fluoro-2-[(2-oxo-1,3-dihydroindol-6-yl)amino]pyrimidin-4-yl]amino]propyl]-N-propan-2-ylmethanesulfonamide
CID 11525963
8-[[5-fluoro-4-[2-(3-propylsulfonylphenyl)ethyl]pyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one
CID 66764457
5-[[5-fluoro-4-[2-(2-propylsulfonylphenyl)ethyl]pyrimidin-2-yl]amino]-1,3-dihydroindol-2-one
CID 66764616
N-methyl-N-[2-[[[2-[(2-oxo-1,3-dihydroindol-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]ethanesulfonamide
CID 91069880
N-[2-[[5-fluoro-2-[2-(methanesulfonamido)anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide
CID 22060597
5-fluoro-2-N-methyl-4-N-propan-2-yl-4-N-propylpyrimidine-2,4-diamine
CID 80775301
5-fluoro-4-N-[(2-fluorophenyl)methyl]-4-N-methyl-2-N-propylpyrimidine-2,4-diamine
CID 80777771
N,N-diethyl-4-[(6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]benzenesulfonamide
CID 59851084
N-ethyl-5-fluoro-2-hydrazinyl-N-(2-methylphenyl)pyrimidin-4-amine
CID 80916335

Frequently Asked Questions

What is the IUPAC name of N-[2-[[difluoromethyl-[5-fluoro-2-[(2-oxo-1,3-dihydroindol-7-yl)amino]pyrimidin-4-yl]amino]methyl]phenyl]-N-ethylethanesulfonamide?
The IUPAC name of N-[2-[[difluoromethyl-[5-fluoro-2-[(2-oxo-1,3-dihydroindol-7-yl)amino]pyrimidin-4-yl]amino]methyl]phenyl]-N-ethylethanesulfonamide (CID 11606242) is N-[2-[[difluoromethyl-[5-fluoro-2-[(2-oxo-1,3-dihydroindol-7-yl)amino]pyrimidin-4-yl]amino]methyl]phenyl]-N-ethylethanesulfonamide.
What is the SMILES notation for N-[2-[[difluoromethyl-[5-fluoro-2-[(2-oxo-1,3-dihydroindol-7-yl)amino]pyrimidin-4-yl]amino]methyl]phenyl]-N-ethylethanesulfonamide?
The canonical SMILES for N-[2-[[difluoromethyl-[5-fluoro-2-[(2-oxo-1,3-dihydroindol-7-yl)amino]pyrimidin-4-yl]amino]methyl]phenyl]-N-ethylethanesulfonamide is CCN(c1ccccc1CN(c1nc(Nc2cccc3c2NC(=O)C3)ncc1F)C(F)F)S(=O)(=O)CC.
What is the InChIKey of N-[2-[[difluoromethyl-[5-fluoro-2-[(2-oxo-1,3-dihydroindol-7-yl)amino]pyrimidin-4-yl]amino]methyl]phenyl]-N-ethylethanesulfonamide?
The InChIKey is SAXBRYRMDRZNHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F3N6O3S/c1-3-33(37(35,36)4-2)19-11-6-5-8-16(19)14-32(23(26)27)22-17(25)13-28-24(31-22)29-18-10-7-9-15-12-20(34)30-21(15)18/h5-11,13,23H,3-4,12,14H2,1-2H3,(H,30,34)(H,28,29,31).
What are the key properties of N-[2-[[difluoromethyl-[5-fluoro-2-[(2-oxo-1,3-dihydroindol-7-yl)amino]pyrimidin-4-yl]amino]methyl]phenyl]-N-ethylethanesulfonamide?
N-[2-[[difluoromethyl-[5-fluoro-2-[(2-oxo-1,3-dihydroindol-7-yl)amino]pyrimidin-4-yl]amino]methyl]phenyl]-N-ethylethanesulfonamide has a molecular weight of 534.56 g/mol, XLogP of 4.26, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[difluoromethyl-[5-fluoro-2-[(2-oxo-1,3-dihydroindol-7-yl)amino]pyrimidin-4-yl]amino]methyl]phenyl]-N-ethylethanesulfonamide is sourced from PubChem (CID 11606242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).