2-methyl-2-[1-[[1-(4-methylphenyl)sulfonyl-5-nitropyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-4-yl]propanenitrile

C23H26N6O4S — CID 164575229

IUPAC2-methyl-2-[1-[[1-(4-methylphenyl)sulfonyl-5-nitropyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-4-yl]propanenitrile
SMILESCc1ccc(S(=O)(=O)n2ccc3c(NN4CCC(C(C)(C)C#N)CC4)c([N+](=O)[O-])cnc32)cc1
InChIInChI=1S/C23H26N6O4S/c1-16-4-6-18(7-5-16)34(32,33)28-13-10-19-21(20(29(30)31)14-25-22(19)28)26-27-11-8-17(9-12-27)23(2,3)15-24/h4-7,10,13-14,17H,8-9,11-12H2,1-3H3,(H,25,26)
InChIKeyXJCAWIIECZTYAO-UHFFFAOYSA-N
MW482.57 g/mol
LogP4.08
Rot. Bonds6

About 2-methyl-2-[1-[[1-(4-methylphenyl)sulfonyl-5-nitropyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-4-yl]propanenitrile

2-methyl-2-[1-[[1-(4-methylphenyl)sulfonyl-5-nitropyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-4-yl]propanenitrile (PubChem CID 164575229) has the molecular formula C23H26N6O4S and a molecular weight of 482.57 g/mol. Its IUPAC name is 2-methyl-2-[1-[[1-(4-methylphenyl)sulfonyl-5-nitropyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-4-yl]propanenitrile.

Molecular Properties

Compound Name2-methyl-2-[1-[[1-(4-methylphenyl)sulfonyl-5-nitropyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-4-yl]propanenitrile
PubChem CID164575229
Molecular FormulaC23H26N6O4S
Molecular Weight482.57 g/mol
Exact Mass482.17
IUPAC Name2-methyl-2-[1-[[1-(4-methylphenyl)sulfonyl-5-nitropyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-4-yl]propanenitrile
SMILESCc1ccc(S(=O)(=O)n2ccc3c(NN4CCC(C(C)(C)C#N)CC4)c([N+](=O)[O-])cnc32)cc1
InChIInChI=1S/C23H26N6O4S/c1-16-4-6-18(7-5-16)34(32,33)28-13-10-19-21(20(29(30)31)14-25-22(19)28)26-27-11-8-17(9-12-27)23(2,3)15-24/h4-7,10,13-14,17H,8-9,11-12H2,1-3H3,(H,25,26)
InChIKeyXJCAWIIECZTYAO-UHFFFAOYSA-N
XLogP4.08
TPSA134.16 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.57
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-methyl-2-[1-[[1-(4-methylphenyl)sulfonyl-5-nitropyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-4-yl]propanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-methylphenyl)sulfonyl-4-N-piperidin-1-ylpyrrolo[2,3-b]pyridine-4,5-diamine
CID 150240734
3-[4-[[1-(benzenesulfonyl)-5-nitropyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]butanenitrile
CID 67342778
N-[(1S,3R,4S)-3-ethyl-4-[[1-(4-methylphenyl)sulfonyl-5-nitropyrrolo[2,3-b]pyridin-4-yl]amino]cyclopentyl]cyclopropanesulfonamide
CID 67998126
tert-butyl N-[3-[[1-(benzenesulfonyl)-5-nitropyrrolo[2,3-b]pyridin-4-yl]amino]cyclopentyl]carbamate
CID 67348748
tert-butyl 4-[[1-(benzenesulfonyl)-5-nitropyrrolo[2,3-b]pyridin-4-yl]amino]-3-fluoropiperidine-1-carboxylate
CID 67345252
1-(benzenesulfonyl)-N-(1-tert-butyl-3-ethyl-2H-azepin-3-yl)-5-nitropyrrolo[2,3-b]pyridin-4-amine
CID 175699954
methyl 2-[1-[[5-amino-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]amino]-4-methylpiperidin-4-yl]ethanesulfonate
CID 174208868
(2R)-2-[benzyl-[[1-(4-methylphenyl)sulfonyl-5-nitropyrrolo[2,3-b]pyridin-4-yl]amino]amino]butan-1-ol
CID 164575251
(1R,2S,4S,6R)-6-[[1-(benzenesulfonyl)-5-nitropyrrolo[2,3-b]pyridin-4-yl]amino]bicyclo[2.2.1]heptan-2-ol
CID 89392186
5-[[1-(benzenesulfonyl)-5-nitropyrrolo[2,3-b]pyridin-4-yl]amino]bicyclo[2.2.1]heptan-2-ol
CID 154139545
1-[1-(benzenesulfonyl)-5-nitropyrrolo[2,3-b]pyridin-4-yl]propan-1-one
CID 162426690
(6R)-6-[[5-amino-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]amino]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-2-carbonitrile
CID 166591608

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[1-[[1-(4-methylphenyl)sulfonyl-5-nitropyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-4-yl]propanenitrile?
The IUPAC name of 2-methyl-2-[1-[[1-(4-methylphenyl)sulfonyl-5-nitropyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-4-yl]propanenitrile (CID 164575229) is 2-methyl-2-[1-[[1-(4-methylphenyl)sulfonyl-5-nitropyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-4-yl]propanenitrile.
What is the SMILES notation for 2-methyl-2-[1-[[1-(4-methylphenyl)sulfonyl-5-nitropyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-4-yl]propanenitrile?
The canonical SMILES for 2-methyl-2-[1-[[1-(4-methylphenyl)sulfonyl-5-nitropyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-4-yl]propanenitrile is Cc1ccc(S(=O)(=O)n2ccc3c(NN4CCC(C(C)(C)C#N)CC4)c([N+](=O)[O-])cnc32)cc1.
What is the InChIKey of 2-methyl-2-[1-[[1-(4-methylphenyl)sulfonyl-5-nitropyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-4-yl]propanenitrile?
The InChIKey is XJCAWIIECZTYAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6O4S/c1-16-4-6-18(7-5-16)34(32,33)28-13-10-19-21(20(29(30)31)14-25-22(19)28)26-27-11-8-17(9-12-27)23(2,3)15-24/h4-7,10,13-14,17H,8-9,11-12H2,1-3H3,(H,25,26).
What are the key properties of 2-methyl-2-[1-[[1-(4-methylphenyl)sulfonyl-5-nitropyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-4-yl]propanenitrile?
2-methyl-2-[1-[[1-(4-methylphenyl)sulfonyl-5-nitropyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-4-yl]propanenitrile has a molecular weight of 482.57 g/mol, XLogP of 4.08, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[1-[[1-(4-methylphenyl)sulfonyl-5-nitropyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-4-yl]propanenitrile is sourced from PubChem (CID 164575229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).