N-methyl-N-[(4R)-4-methyl-1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-amine

C21H23F3N4O2S — CID 59659160

IUPACN-methyl-N-[(4R)-4-methyl-1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-amine
SMILESC[C@@H]1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1N(C)c1ccnc2[nH]ccc12
InChIInChI=1S/C21H23F3N4O2S/c1-14-9-12-28(31(29,30)16-5-3-15(4-6-16)21(22,23)24)13-19(14)27(2)18-8-11-26-20-17(18)7-10-25-20/h3-8,10-11,14,19H,9,12-13H2,1-2H3,(H,25,26)/t14-,19?/m1/s1
InChIKeyPUOHJIYMGKMFLP-MJTSIZKDSA-N
MW452.50 g/mol
LogP4.12
Rot. Bonds4

About N-methyl-N-[(4R)-4-methyl-1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-amine

N-methyl-N-[(4R)-4-methyl-1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-amine (PubChem CID 59659160) has the molecular formula C21H23F3N4O2S and a molecular weight of 452.50 g/mol. Its IUPAC name is N-methyl-N-[(4R)-4-methyl-1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-amine.

Molecular Properties

Compound NameN-methyl-N-[(4R)-4-methyl-1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-amine
PubChem CID59659160
Molecular FormulaC21H23F3N4O2S
Molecular Weight452.50 g/mol
Exact Mass452.15
IUPAC NameN-methyl-N-[(4R)-4-methyl-1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-amine
SMILESC[C@@H]1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1N(C)c1ccnc2[nH]ccc12
InChIInChI=1S/C21H23F3N4O2S/c1-14-9-12-28(31(29,30)16-5-3-15(4-6-16)21(22,23)24)13-19(14)27(2)18-8-11-26-20-17(18)7-10-25-20/h3-8,10-11,14,19H,9,12-13H2,1-2H3,(H,25,26)/t14-,19?/m1/s1
InChIKeyPUOHJIYMGKMFLP-MJTSIZKDSA-N
XLogP4.12
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.50
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(4R)-4-methyl-3-[methyl(1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidin-1-yl]sulfonylbenzonitrile
CID 59659087
N-methyl-N-(4-methyl-1-methylsulfonylpiperidin-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-amine
CID 73040573
N-[(4R)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-4-methylpiperidin-3-yl]-N-methyl-1H-pyrrolo[2,3-b]pyridin-4-amine
CID 59659125
N-methyl-N-[(4R)-4-methyl-1-(pyridin-2-ylmethylsulfonyl)piperidin-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-amine
CID 59659121
N-methyl-N-[(4R)-4-methyl-1-(5-pyridin-3-ylthiophen-2-yl)sulfonylpiperidin-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-amine
CID 59659122
3,3,3-trifluoro-1-[4-methyl-3-[methyl(1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidin-1-yl]propan-1-one
CID 73050335
methyl (4R)-4-methyl-3-[methyl(1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidine-1-carboxylate
CID 59659083
1-[(4R)-4-methyl-3-[methyl(1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidin-1-yl]butan-1-one
CID 58051593
(3R,4R)-4-methyl-N-(4-methylphenyl)-3-[methyl(1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidine-1-carboxamide
CID 66662880
N-methyl-N-[(3R)-1-methylsulfonylpiperidin-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-amine
CID 134271150
methane;3-[(4R)-4-methyl-3-[methyl(1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile
CID 159108542
(3R,4R)-N-benzyl-4-methyl-3-[methyl(1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidine-1-carboxamide
CID 11703555

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[(4R)-4-methyl-1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-amine?
The IUPAC name of N-methyl-N-[(4R)-4-methyl-1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-amine (CID 59659160) is N-methyl-N-[(4R)-4-methyl-1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-amine.
What is the SMILES notation for N-methyl-N-[(4R)-4-methyl-1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-amine?
The canonical SMILES for N-methyl-N-[(4R)-4-methyl-1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-amine is C[C@@H]1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1N(C)c1ccnc2[nH]ccc12.
What is the InChIKey of N-methyl-N-[(4R)-4-methyl-1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-amine?
The InChIKey is PUOHJIYMGKMFLP-MJTSIZKDSA-N. The full InChI is InChI=1S/C21H23F3N4O2S/c1-14-9-12-28(31(29,30)16-5-3-15(4-6-16)21(22,23)24)13-19(14)27(2)18-8-11-26-20-17(18)7-10-25-20/h3-8,10-11,14,19H,9,12-13H2,1-2H3,(H,25,26)/t14-,19?/m1/s1.
What are the key properties of N-methyl-N-[(4R)-4-methyl-1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-amine?
N-methyl-N-[(4R)-4-methyl-1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-amine has a molecular weight of 452.50 g/mol, XLogP of 4.12, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[(4R)-4-methyl-1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-amine is sourced from PubChem (CID 59659160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).