N-[2-fluoro-2-(3-fluorophenyl)propyl]-1-[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methanesulfonamide

C23H29F2N5O2S — CID 53250202

IUPACN-[2-fluoro-2-(3-fluorophenyl)propyl]-1-[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methanesulfonamide
SMILESCN(c1ncnc2[nH]ccc12)C1CCC(CS(=O)(=O)NCC(C)(F)c2cccc(F)c2)CC1
InChIInChI=1S/C23H29F2N5O2S/c1-23(25,17-4-3-5-18(24)12-17)14-29-33(31,32)13-16-6-8-19(9-7-16)30(2)22-20-10-11-26-21(20)27-15-28-22/h3-5,10-12,15-16,19,29H,6-9,13-14H2,1-2H3,(H,26,27,28)
InChIKeyXXQCAVYLKCYIQJ-UHFFFAOYSA-N
MW477.58 g/mol
LogP3.90
Rot. Bonds8

About N-[2-fluoro-2-(3-fluorophenyl)propyl]-1-[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methanesulfonamide

N-[2-fluoro-2-(3-fluorophenyl)propyl]-1-[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methanesulfonamide (PubChem CID 53250202) has the molecular formula C23H29F2N5O2S and a molecular weight of 477.58 g/mol. Its IUPAC name is N-[2-fluoro-2-(3-fluorophenyl)propyl]-1-[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-fluoro-2-(3-fluorophenyl)propyl]-1-[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methanesulfonamide
PubChem CID53250202
Molecular FormulaC23H29F2N5O2S
Molecular Weight477.58 g/mol
Exact Mass477.20
IUPAC NameN-[2-fluoro-2-(3-fluorophenyl)propyl]-1-[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methanesulfonamide
SMILESCN(c1ncnc2[nH]ccc12)C1CCC(CS(=O)(=O)NCC(C)(F)c2cccc(F)c2)CC1
InChIInChI=1S/C23H29F2N5O2S/c1-23(25,17-4-3-5-18(24)12-17)14-29-33(31,32)13-16-6-8-19(9-7-16)30(2)22-20-10-11-26-21(20)27-15-28-22/h3-5,10-12,15-16,19,29H,6-9,13-14H2,1-2H3,(H,26,27,28)
InChIKeyXXQCAVYLKCYIQJ-UHFFFAOYSA-N
XLogP3.90
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.58
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(4,6-dimethylpyrimidin-2-yl)methyl]-1-[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methanesulfonamide
CID 53251158
1-[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]-N-(pyridin-2-ylmethyl)methanesulfonamide
CID 123196791
N-cyclobutyl-1-[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methanesulfonamide
CID 59252667
N-[2-(4-methylphenyl)ethyl]-1-[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methanesulfonamide
CID 53250201
N-methylidene-4-[2-[[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methylsulfonylamino]ethyl]benzenesulfonamide
CID 123974641
N-[4-[(benzylsulfonimidoyl)methyl]cyclohexyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 155042210
N-(4-cyanophenyl)-1-[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methanesulfonamide
CID 53250506
(3R,4R)-1-[[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methylsulfonyl]pyrrolidine-3,4-diol
CID 51355382
2-[3-[[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]methylsulfonyl]phenyl]propan-2-ol
CID 147396738
1-[[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methylsulfonyl]piperidin-4-ol
CID 51354806
N-methyl-N-[4-(4,5,5-trifluoropent-4-enylsulfonylmethyl)cyclohexyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 58533352
N-[4-[[3-(benzenesulfonyl)azetidin-1-yl]sulfonylmethyl]cyclohexyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 58293168

Frequently Asked Questions

What is the IUPAC name of N-[2-fluoro-2-(3-fluorophenyl)propyl]-1-[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methanesulfonamide?
The IUPAC name of N-[2-fluoro-2-(3-fluorophenyl)propyl]-1-[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methanesulfonamide (CID 53250202) is N-[2-fluoro-2-(3-fluorophenyl)propyl]-1-[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methanesulfonamide.
What is the SMILES notation for N-[2-fluoro-2-(3-fluorophenyl)propyl]-1-[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methanesulfonamide?
The canonical SMILES for N-[2-fluoro-2-(3-fluorophenyl)propyl]-1-[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methanesulfonamide is CN(c1ncnc2[nH]ccc12)C1CCC(CS(=O)(=O)NCC(C)(F)c2cccc(F)c2)CC1.
What is the InChIKey of N-[2-fluoro-2-(3-fluorophenyl)propyl]-1-[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methanesulfonamide?
The InChIKey is XXQCAVYLKCYIQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29F2N5O2S/c1-23(25,17-4-3-5-18(24)12-17)14-29-33(31,32)13-16-6-8-19(9-7-16)30(2)22-20-10-11-26-21(20)27-15-28-22/h3-5,10-12,15-16,19,29H,6-9,13-14H2,1-2H3,(H,26,27,28).
What are the key properties of N-[2-fluoro-2-(3-fluorophenyl)propyl]-1-[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methanesulfonamide?
N-[2-fluoro-2-(3-fluorophenyl)propyl]-1-[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methanesulfonamide has a molecular weight of 477.58 g/mol, XLogP of 3.90, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-fluoro-2-(3-fluorophenyl)propyl]-1-[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methanesulfonamide is sourced from PubChem (CID 53250202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).