3,3,3-trifluoro-N-[2-fluoro-4-[2-[[4-(1-methylimidazol-2-yl)cyclohexyl]amino]-7-oxo-8-propan-2-ylpyrido[2,3-d]pyrimidin-6-yl]phenyl]propane-1-sulfonamide

C29H33F4N7O3S — CID 154976774

IUPAC3,3,3-trifluoro-N-[2-fluoro-4-[2-[[4-(1-methylimidazol-2-yl)cyclohexyl]amino]-7-oxo-8-propan-2-ylpyrido[2,3-d]pyrimidin-6-yl]phenyl]propane-1-sulfonamide
SMILESCC(C)n1c(=O)c(-c2ccc(NS(=O)(=O)CCC(F)(F)F)c(F)c2)cc2cnc(NC3CCC(c4nccn4C)CC3)nc21
InChIInChI=1S/C29H33F4N7O3S/c1-17(2)40-26-20(16-35-28(37-26)36-21-7-4-18(5-8-21)25-34-11-12-39(25)3)14-22(27(40)41)19-6-9-24(23(30)15-19)38-44(42,43)13-10-29(31,32)33/h6,9,11-12,14-18,21,38H,4-5,7-8,10,13H2,1-3H3,(H,35,36,37)
InChIKeyJJFDICRTYLXOJN-UHFFFAOYSA-N
MW635.69 g/mol
LogP5.74
Rot. Bonds9

About 3,3,3-trifluoro-N-[2-fluoro-4-[2-[[4-(1-methylimidazol-2-yl)cyclohexyl]amino]-7-oxo-8-propan-2-ylpyrido[2,3-d]pyrimidin-6-yl]phenyl]propane-1-sulfonamide

3,3,3-trifluoro-N-[2-fluoro-4-[2-[[4-(1-methylimidazol-2-yl)cyclohexyl]amino]-7-oxo-8-propan-2-ylpyrido[2,3-d]pyrimidin-6-yl]phenyl]propane-1-sulfonamide (PubChem CID 154976774) has the molecular formula C29H33F4N7O3S and a molecular weight of 635.69 g/mol. Its IUPAC name is 3,3,3-trifluoro-N-[2-fluoro-4-[2-[[4-(1-methylimidazol-2-yl)cyclohexyl]amino]-7-oxo-8-propan-2-ylpyrido[2,3-d]pyrimidin-6-yl]phenyl]propane-1-sulfonamide.

Molecular Properties

Compound Name3,3,3-trifluoro-N-[2-fluoro-4-[2-[[4-(1-methylimidazol-2-yl)cyclohexyl]amino]-7-oxo-8-propan-2-ylpyrido[2,3-d]pyrimidin-6-yl]phenyl]propane-1-sulfonamide
PubChem CID154976774
Molecular FormulaC29H33F4N7O3S
Molecular Weight635.69 g/mol
Exact Mass635.23
IUPAC Name3,3,3-trifluoro-N-[2-fluoro-4-[2-[[4-(1-methylimidazol-2-yl)cyclohexyl]amino]-7-oxo-8-propan-2-ylpyrido[2,3-d]pyrimidin-6-yl]phenyl]propane-1-sulfonamide
SMILESCC(C)n1c(=O)c(-c2ccc(NS(=O)(=O)CCC(F)(F)F)c(F)c2)cc2cnc(NC3CCC(c4nccn4C)CC3)nc21
InChIInChI=1S/C29H33F4N7O3S/c1-17(2)40-26-20(16-35-28(37-26)36-21-7-4-18(5-8-21)25-34-11-12-39(25)3)14-22(27(40)41)19-6-9-24(23(30)15-19)38-44(42,43)13-10-29(31,32)33/h6,9,11-12,14-18,21,38H,4-5,7-8,10,13H2,1-3H3,(H,35,36,37)
InChIKeyJJFDICRTYLXOJN-UHFFFAOYSA-N
XLogP5.74
TPSA123.80 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.69
LogP ≤ 55.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 3,3,3-trifluoro-N-[2-fluoro-4-[2-[[4-(1-methylimidazol-2-yl)cyclohexyl]amino]-7-oxo-8-propan-2-ylpyrido[2,3-d]pyrimidin-6-yl]phenyl]propane-1-sulfonamide with MolForge

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Launch Full Analysis

Related Compounds

[4-[[8-[(2R)-butan-2-yl]-6-[3-fluoro-4-(3,3,3-trifluoropropylsulfonylamino)phenyl]-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]cyclohexyl]carbamic acid
CID 154976646
3,3,3-trifluoro-N-[5-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]-7-oxo-8-propan-2-ylpyrido[2,3-d]pyrimidin-6-yl]-2-pyridinyl]propane-1-sulfonamide
CID 154981134
[4-[[6-[2,6-difluoro-4-(3,3,3-trifluoropropylsulfonylamino)phenyl]-7-oxo-8-propan-2-ylpteridin-2-yl]amino]cyclohexyl]carbamic acid
CID 154976605
N-[2-fluoro-4-[4-methyl-12-(piperidin-3-ylamino)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-7-yl]phenyl]propane-1-sulfonamide
CID 164899542
N-[4-[2-[(4-aminocyclohexyl)amino]-8-methylpyrido[3,2-d]pyrimidin-6-yl]-2-fluorophenyl]-3,3-difluorobutane-1-sulfonamide
CID 162617687
6-chloro-2-[[1-(4-methylphenyl)sulfonylpiperidin-4-yl]amino]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one
CID 171599036
6-chloro-2-(cyclohexylamino)-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one
CID 170954287
N-cyclopentyl-5-(4-fluorophenyl)-4-(1-methylimidazol-2-yl)pyrimidin-2-amine
CID 92567499
tert-butyl (3S,5S)-3-[[8-ethyl-6-[3-fluoro-4-(3,3,3-trifluoropropylsulfonylamino)phenyl]pyrido[3,2-d]pyrimidin-2-yl]amino]-5-fluoropiperidine-1-carboxylate
CID 154687021
6-methyl-2-[(1-methylsulfonylpiperidin-4-yl)amino]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one
CID 164925501
8-methyl-6-(2-methylphenyl)-2-[[1-(2,2,2-trifluoroethylsulfonyl)piperidin-4-yl]amino]pyrido[2,3-d]pyrimidin-7-one;hydrochloride
CID 162326219
6-chloro-2-[[4-(1-methylpyrazol-4-yl)sulfonylcyclohexyl]amino]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one
CID 170954419

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-N-[2-fluoro-4-[2-[[4-(1-methylimidazol-2-yl)cyclohexyl]amino]-7-oxo-8-propan-2-ylpyrido[2,3-d]pyrimidin-6-yl]phenyl]propane-1-sulfonamide?
The IUPAC name of 3,3,3-trifluoro-N-[2-fluoro-4-[2-[[4-(1-methylimidazol-2-yl)cyclohexyl]amino]-7-oxo-8-propan-2-ylpyrido[2,3-d]pyrimidin-6-yl]phenyl]propane-1-sulfonamide (CID 154976774) is 3,3,3-trifluoro-N-[2-fluoro-4-[2-[[4-(1-methylimidazol-2-yl)cyclohexyl]amino]-7-oxo-8-propan-2-ylpyrido[2,3-d]pyrimidin-6-yl]phenyl]propane-1-sulfonamide.
What is the SMILES notation for 3,3,3-trifluoro-N-[2-fluoro-4-[2-[[4-(1-methylimidazol-2-yl)cyclohexyl]amino]-7-oxo-8-propan-2-ylpyrido[2,3-d]pyrimidin-6-yl]phenyl]propane-1-sulfonamide?
The canonical SMILES for 3,3,3-trifluoro-N-[2-fluoro-4-[2-[[4-(1-methylimidazol-2-yl)cyclohexyl]amino]-7-oxo-8-propan-2-ylpyrido[2,3-d]pyrimidin-6-yl]phenyl]propane-1-sulfonamide is CC(C)n1c(=O)c(-c2ccc(NS(=O)(=O)CCC(F)(F)F)c(F)c2)cc2cnc(NC3CCC(c4nccn4C)CC3)nc21.
What is the InChIKey of 3,3,3-trifluoro-N-[2-fluoro-4-[2-[[4-(1-methylimidazol-2-yl)cyclohexyl]amino]-7-oxo-8-propan-2-ylpyrido[2,3-d]pyrimidin-6-yl]phenyl]propane-1-sulfonamide?
The InChIKey is JJFDICRTYLXOJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33F4N7O3S/c1-17(2)40-26-20(16-35-28(37-26)36-21-7-4-18(5-8-21)25-34-11-12-39(25)3)14-22(27(40)41)19-6-9-24(23(30)15-19)38-44(42,43)13-10-29(31,32)33/h6,9,11-12,14-18,21,38H,4-5,7-8,10,13H2,1-3H3,(H,35,36,37).
What are the key properties of 3,3,3-trifluoro-N-[2-fluoro-4-[2-[[4-(1-methylimidazol-2-yl)cyclohexyl]amino]-7-oxo-8-propan-2-ylpyrido[2,3-d]pyrimidin-6-yl]phenyl]propane-1-sulfonamide?
3,3,3-trifluoro-N-[2-fluoro-4-[2-[[4-(1-methylimidazol-2-yl)cyclohexyl]amino]-7-oxo-8-propan-2-ylpyrido[2,3-d]pyrimidin-6-yl]phenyl]propane-1-sulfonamide has a molecular weight of 635.69 g/mol, XLogP of 5.74, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-N-[2-fluoro-4-[2-[[4-(1-methylimidazol-2-yl)cyclohexyl]amino]-7-oxo-8-propan-2-ylpyrido[2,3-d]pyrimidin-6-yl]phenyl]propane-1-sulfonamide is sourced from PubChem (CID 154976774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).