5-[2-[4-(2-hydroxypropan-2-yl)phenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-2-[(3R)-pyrrolidin-3-yl]oxybenzonitrile

C34H32N4O4S — CID 118537457

IUPAC5-[2-[4-(2-hydroxypropan-2-yl)phenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-2-[(3R)-pyrrolidin-3-yl]oxybenzonitrile
SMILESCc1ccc(S(=O)(=O)n2c(-c3ccc(C(C)(C)O)cc3)cc3c(-c4ccc(O[C@@H]5CCNC5)c(C#N)c4)ccnc32)cc1
InChIInChI=1S/C34H32N4O4S/c1-22-4-11-28(12-5-22)43(40,41)38-31(23-6-9-26(10-7-23)34(2,3)39)19-30-29(15-17-37-33(30)38)24-8-13-32(25(18-24)20-35)42-27-14-16-36-21-27/h4-13,15,17-19,27,36,39H,14,16,21H2,1-3H3/t27-/m1/s1
InChIKeyXFHODVGPZONFAI-HHHXNRCGSA-N
MW592.72 g/mol
LogP5.76
Rot. Bonds7

About 5-[2-[4-(2-hydroxypropan-2-yl)phenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-2-[(3R)-pyrrolidin-3-yl]oxybenzonitrile

5-[2-[4-(2-hydroxypropan-2-yl)phenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-2-[(3R)-pyrrolidin-3-yl]oxybenzonitrile (PubChem CID 118537457) has the molecular formula C34H32N4O4S and a molecular weight of 592.72 g/mol. Its IUPAC name is 5-[2-[4-(2-hydroxypropan-2-yl)phenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-2-[(3R)-pyrrolidin-3-yl]oxybenzonitrile.

Molecular Properties

Compound Name5-[2-[4-(2-hydroxypropan-2-yl)phenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-2-[(3R)-pyrrolidin-3-yl]oxybenzonitrile
PubChem CID118537457
Molecular FormulaC34H32N4O4S
Molecular Weight592.72 g/mol
Exact Mass592.21
IUPAC Name5-[2-[4-(2-hydroxypropan-2-yl)phenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-2-[(3R)-pyrrolidin-3-yl]oxybenzonitrile
SMILESCc1ccc(S(=O)(=O)n2c(-c3ccc(C(C)(C)O)cc3)cc3c(-c4ccc(O[C@@H]5CCNC5)c(C#N)c4)ccnc32)cc1
InChIInChI=1S/C34H32N4O4S/c1-22-4-11-28(12-5-22)43(40,41)38-31(23-6-9-26(10-7-23)34(2,3)39)19-30-29(15-17-37-33(30)38)24-8-13-32(25(18-24)20-35)42-27-14-16-36-21-27/h4-13,15,17-19,27,36,39H,14,16,21H2,1-3H3/t27-/m1/s1
InChIKeyXFHODVGPZONFAI-HHHXNRCGSA-N
XLogP5.76
TPSA117.24 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.72
LogP ≤ 55.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 5-[2-[4-(2-hydroxypropan-2-yl)phenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-2-[(3R)-pyrrolidin-3-yl]oxybenzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-(2-hydroxypropan-2-yl)phenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-2-[(3R)-pyrrolidin-3-yl]oxybenzonitrile?
The IUPAC name of 5-[2-[4-(2-hydroxypropan-2-yl)phenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-2-[(3R)-pyrrolidin-3-yl]oxybenzonitrile (CID 118537457) is 5-[2-[4-(2-hydroxypropan-2-yl)phenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-2-[(3R)-pyrrolidin-3-yl]oxybenzonitrile.
What is the SMILES notation for 5-[2-[4-(2-hydroxypropan-2-yl)phenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-2-[(3R)-pyrrolidin-3-yl]oxybenzonitrile?
The canonical SMILES for 5-[2-[4-(2-hydroxypropan-2-yl)phenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-2-[(3R)-pyrrolidin-3-yl]oxybenzonitrile is Cc1ccc(S(=O)(=O)n2c(-c3ccc(C(C)(C)O)cc3)cc3c(-c4ccc(O[C@@H]5CCNC5)c(C#N)c4)ccnc32)cc1.
What is the InChIKey of 5-[2-[4-(2-hydroxypropan-2-yl)phenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-2-[(3R)-pyrrolidin-3-yl]oxybenzonitrile?
The InChIKey is XFHODVGPZONFAI-HHHXNRCGSA-N. The full InChI is InChI=1S/C34H32N4O4S/c1-22-4-11-28(12-5-22)43(40,41)38-31(23-6-9-26(10-7-23)34(2,3)39)19-30-29(15-17-37-33(30)38)24-8-13-32(25(18-24)20-35)42-27-14-16-36-21-27/h4-13,15,17-19,27,36,39H,14,16,21H2,1-3H3/t27-/m1/s1.
What are the key properties of 5-[2-[4-(2-hydroxypropan-2-yl)phenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-2-[(3R)-pyrrolidin-3-yl]oxybenzonitrile?
5-[2-[4-(2-hydroxypropan-2-yl)phenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-2-[(3R)-pyrrolidin-3-yl]oxybenzonitrile has a molecular weight of 592.72 g/mol, XLogP of 5.76, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-(2-hydroxypropan-2-yl)phenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-2-[(3R)-pyrrolidin-3-yl]oxybenzonitrile is sourced from PubChem (CID 118537457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).