3-[(3R,4R)-3-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]amino]-4-ethylpyrrolidin-1-yl]propanenitrile

C23H24N6O2S — CID 164791285

IUPAC3-[(3R,4R)-3-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]amino]-4-ethylpyrrolidin-1-yl]propanenitrile
SMILES[C-]#[N+]c1cnc2c(ccn2S(=O)(=O)c2ccccc2)c1N[C@H]1CN(CCC#N)C[C@H]1CC
InChIInChI=1S/C23H24N6O2S/c1-3-17-15-28(12-7-11-24)16-21(17)27-22-19-10-13-29(23(19)26-14-20(22)25-2)32(30,31)18-8-5-4-6-9-18/h4-6,8-10,13-14,17,21H,3,7,12,15-16H2,1H3,(H,26,27)/t17-,21+/m1/s1
InChIKeyOPEABMUQOKOEAJ-UTKZUKDTSA-N
MW448.55 g/mol
LogP3.86
Rot. Bonds7

About 3-[(3R,4R)-3-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]amino]-4-ethylpyrrolidin-1-yl]propanenitrile

3-[(3R,4R)-3-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]amino]-4-ethylpyrrolidin-1-yl]propanenitrile (PubChem CID 164791285) has the molecular formula C23H24N6O2S and a molecular weight of 448.55 g/mol. Its IUPAC name is 3-[(3R,4R)-3-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]amino]-4-ethylpyrrolidin-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[(3R,4R)-3-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]amino]-4-ethylpyrrolidin-1-yl]propanenitrile
PubChem CID164791285
Molecular FormulaC23H24N6O2S
Molecular Weight448.55 g/mol
Exact Mass448.17
IUPAC Name3-[(3R,4R)-3-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]amino]-4-ethylpyrrolidin-1-yl]propanenitrile
SMILES[C-]#[N+]c1cnc2c(ccn2S(=O)(=O)c2ccccc2)c1N[C@H]1CN(CCC#N)C[C@H]1CC
InChIInChI=1S/C23H24N6O2S/c1-3-17-15-28(12-7-11-24)16-21(17)27-22-19-10-13-29(23(19)26-14-20(22)25-2)32(30,31)18-8-5-4-6-9-18/h4-6,8-10,13-14,17,21H,3,7,12,15-16H2,1H3,(H,26,27)/t17-,21+/m1/s1
InChIKeyOPEABMUQOKOEAJ-UTKZUKDTSA-N
XLogP3.86
TPSA95.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.55
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (3aS,6aR)-5-[[1-(benzenesulfonyl)-5-cyanopyrrolo[2,3-b]pyridin-4-yl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 155123125
1-(benzenesulfonyl)-4-N-methylpyrrolo[2,3-b]pyridine-4,5-diamine
CID 177039469
5-[(3S)-3-[10-(benzenesulfonyl)-4-[(1R)-1-hydroxyethyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]pyrrolidin-1-yl]pentanenitrile
CID 172515818
(3S,4S)-3-[[1-(benzenesulfonyl)-5-cyanopyrrolo[2,3-b]pyridin-4-yl]-methylamino]-4-ethyl-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide
CID 162390561
1-(benzenesulfonyl)-4-N-(1-benzylpyrrolidin-3-yl)pyrrolo[2,3-b]pyridine-4,5-diamine
CID 67346810
3-[4-[[1-(benzenesulfonyl)-5-nitropyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]butanenitrile
CID 67342778
(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
methyl 3-[[5-amino-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclopentane-1-carboxylate
CID 78042404
[10-(benzenesulfonyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl]methanol;cyclopentane;propanenitrile
CID 144507282
N-[1-(benzenesulfonyl)-4-(cyclopentylamino)pyrrolo[2,3-b]pyridin-5-yl]-N-oxidohydroxylamine
CID 170206885
CID 67343795
CID 67343795
(3R,4R)-3-[[1-(benzenesulfonyl)-5-methylpyrrolo[2,3-b]pyridin-4-yl]amino]-4-cyclopropyl-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide
CID 164964723

Frequently Asked Questions

What is the IUPAC name of 3-[(3R,4R)-3-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]amino]-4-ethylpyrrolidin-1-yl]propanenitrile?
The IUPAC name of 3-[(3R,4R)-3-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]amino]-4-ethylpyrrolidin-1-yl]propanenitrile (CID 164791285) is 3-[(3R,4R)-3-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]amino]-4-ethylpyrrolidin-1-yl]propanenitrile.
What is the SMILES notation for 3-[(3R,4R)-3-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]amino]-4-ethylpyrrolidin-1-yl]propanenitrile?
The canonical SMILES for 3-[(3R,4R)-3-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]amino]-4-ethylpyrrolidin-1-yl]propanenitrile is [C-]#[N+]c1cnc2c(ccn2S(=O)(=O)c2ccccc2)c1N[C@H]1CN(CCC#N)C[C@H]1CC.
What is the InChIKey of 3-[(3R,4R)-3-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]amino]-4-ethylpyrrolidin-1-yl]propanenitrile?
The InChIKey is OPEABMUQOKOEAJ-UTKZUKDTSA-N. The full InChI is InChI=1S/C23H24N6O2S/c1-3-17-15-28(12-7-11-24)16-21(17)27-22-19-10-13-29(23(19)26-14-20(22)25-2)32(30,31)18-8-5-4-6-9-18/h4-6,8-10,13-14,17,21H,3,7,12,15-16H2,1H3,(H,26,27)/t17-,21+/m1/s1.
What are the key properties of 3-[(3R,4R)-3-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]amino]-4-ethylpyrrolidin-1-yl]propanenitrile?
3-[(3R,4R)-3-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]amino]-4-ethylpyrrolidin-1-yl]propanenitrile has a molecular weight of 448.55 g/mol, XLogP of 3.86, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R,4R)-3-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]amino]-4-ethylpyrrolidin-1-yl]propanenitrile is sourced from PubChem (CID 164791285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).