4-[(4R)-4-methyl-3-[methyl(1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidin-1-yl]sulfonylbenzonitrile

C21H23N5O2S — CID 59659087

IUPAC4-[(4R)-4-methyl-3-[methyl(1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidin-1-yl]sulfonylbenzonitrile
SMILESC[C@@H]1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1N(C)c1ccnc2[nH]ccc12
InChIInChI=1S/C21H23N5O2S/c1-15-9-12-26(29(27,28)17-5-3-16(13-22)4-6-17)14-20(15)25(2)19-8-11-24-21-18(19)7-10-23-21/h3-8,10-11,15,20H,9,12,14H2,1-2H3,(H,23,24)/t15-,20?/m1/s1
InChIKeyFEIGMFOQJNOTKI-IWPPFLRJSA-N
MW409.52 g/mol
LogP2.97
Rot. Bonds4

About 4-[(4R)-4-methyl-3-[methyl(1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidin-1-yl]sulfonylbenzonitrile

4-[(4R)-4-methyl-3-[methyl(1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidin-1-yl]sulfonylbenzonitrile (PubChem CID 59659087) has the molecular formula C21H23N5O2S and a molecular weight of 409.52 g/mol. Its IUPAC name is 4-[(4R)-4-methyl-3-[methyl(1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidin-1-yl]sulfonylbenzonitrile.

Molecular Properties

Compound Name4-[(4R)-4-methyl-3-[methyl(1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidin-1-yl]sulfonylbenzonitrile
PubChem CID59659087
Molecular FormulaC21H23N5O2S
Molecular Weight409.52 g/mol
Exact Mass409.16
IUPAC Name4-[(4R)-4-methyl-3-[methyl(1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidin-1-yl]sulfonylbenzonitrile
SMILESC[C@@H]1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1N(C)c1ccnc2[nH]ccc12
InChIInChI=1S/C21H23N5O2S/c1-15-9-12-26(29(27,28)17-5-3-16(13-22)4-6-17)14-20(15)25(2)19-8-11-24-21-18(19)7-10-23-21/h3-8,10-11,15,20H,9,12,14H2,1-2H3,(H,23,24)/t15-,20?/m1/s1
InChIKeyFEIGMFOQJNOTKI-IWPPFLRJSA-N
XLogP2.97
TPSA93.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.52
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-methyl-N-[(4R)-4-methyl-1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-amine
CID 59659160
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
4-[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]pyrrolidin-1-yl]sulfonylbenzonitrile
CID 134537159
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
methane;3-[(4R)-4-methyl-3-[methyl(1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile
CID 159108542
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
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
1-[(4R)-4-methyl-3-[methyl(1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidin-1-yl]-2-(1,3-thiazol-2-yl)ethanone
CID 58051589

Frequently Asked Questions

What is the IUPAC name of 4-[(4R)-4-methyl-3-[methyl(1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidin-1-yl]sulfonylbenzonitrile?
The IUPAC name of 4-[(4R)-4-methyl-3-[methyl(1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidin-1-yl]sulfonylbenzonitrile (CID 59659087) is 4-[(4R)-4-methyl-3-[methyl(1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidin-1-yl]sulfonylbenzonitrile.
What is the SMILES notation for 4-[(4R)-4-methyl-3-[methyl(1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidin-1-yl]sulfonylbenzonitrile?
The canonical SMILES for 4-[(4R)-4-methyl-3-[methyl(1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidin-1-yl]sulfonylbenzonitrile is C[C@@H]1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1N(C)c1ccnc2[nH]ccc12.
What is the InChIKey of 4-[(4R)-4-methyl-3-[methyl(1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidin-1-yl]sulfonylbenzonitrile?
The InChIKey is FEIGMFOQJNOTKI-IWPPFLRJSA-N. The full InChI is InChI=1S/C21H23N5O2S/c1-15-9-12-26(29(27,28)17-5-3-16(13-22)4-6-17)14-20(15)25(2)19-8-11-24-21-18(19)7-10-23-21/h3-8,10-11,15,20H,9,12,14H2,1-2H3,(H,23,24)/t15-,20?/m1/s1.
What are the key properties of 4-[(4R)-4-methyl-3-[methyl(1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidin-1-yl]sulfonylbenzonitrile?
4-[(4R)-4-methyl-3-[methyl(1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidin-1-yl]sulfonylbenzonitrile has a molecular weight of 409.52 g/mol, XLogP of 2.97, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4R)-4-methyl-3-[methyl(1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidin-1-yl]sulfonylbenzonitrile is sourced from PubChem (CID 59659087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).