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

C27H26N4O2 — CID 118537371

IUPAC5-[2-[4-(2-hydroxypropan-2-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-[(3R)-pyrrolidin-3-yl]oxybenzonitrile
SMILESCC(C)(O)c1ccc(-c2cc3c(-c4ccc(O[C@@H]5CCNC5)c(C#N)c4)ccnc3[nH]2)cc1
InChIInChI=1S/C27H26N4O2/c1-27(2,32)20-6-3-17(4-7-20)24-14-23-22(10-12-30-26(23)31-24)18-5-8-25(19(13-18)15-28)33-21-9-11-29-16-21/h3-8,10,12-14,21,29,32H,9,11,16H2,1-2H3,(H,30,31)/t21-/m1/s1
InChIKeyFXKNBVDEHBSMEE-OAQYLSRUSA-N
MW438.53 g/mol
LogP4.74
Rot. Bonds5

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

5-[2-[4-(2-hydroxypropan-2-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-[(3R)-pyrrolidin-3-yl]oxybenzonitrile (PubChem CID 118537371) has the molecular formula C27H26N4O2 and a molecular weight of 438.53 g/mol. Its IUPAC name is 5-[2-[4-(2-hydroxypropan-2-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-[(3R)-pyrrolidin-3-yl]oxybenzonitrile.

Molecular Properties

Compound Name5-[2-[4-(2-hydroxypropan-2-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-[(3R)-pyrrolidin-3-yl]oxybenzonitrile
PubChem CID118537371
Molecular FormulaC27H26N4O2
Molecular Weight438.53 g/mol
Exact Mass438.21
IUPAC Name5-[2-[4-(2-hydroxypropan-2-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-[(3R)-pyrrolidin-3-yl]oxybenzonitrile
SMILESCC(C)(O)c1ccc(-c2cc3c(-c4ccc(O[C@@H]5CCNC5)c(C#N)c4)ccnc3[nH]2)cc1
InChIInChI=1S/C27H26N4O2/c1-27(2,32)20-6-3-17(4-7-20)24-14-23-22(10-12-30-26(23)31-24)18-5-8-25(19(13-18)15-28)33-21-9-11-29-16-21/h3-8,10,12-14,21,29,32H,9,11,16H2,1-2H3,(H,30,31)/t21-/m1/s1
InChIKeyFXKNBVDEHBSMEE-OAQYLSRUSA-N
XLogP4.74
TPSA93.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.53
LogP ≤ 54.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-(2-hydroxypropan-2-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-[(3R)-pyrrolidin-3-yl]oxybenzonitrile?
The IUPAC name of 5-[2-[4-(2-hydroxypropan-2-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-[(3R)-pyrrolidin-3-yl]oxybenzonitrile (CID 118537371) is 5-[2-[4-(2-hydroxypropan-2-yl)phenyl]-1H-pyrrolo[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]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-[(3R)-pyrrolidin-3-yl]oxybenzonitrile?
The canonical SMILES for 5-[2-[4-(2-hydroxypropan-2-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-[(3R)-pyrrolidin-3-yl]oxybenzonitrile is CC(C)(O)c1ccc(-c2cc3c(-c4ccc(O[C@@H]5CCNC5)c(C#N)c4)ccnc3[nH]2)cc1.
What is the InChIKey of 5-[2-[4-(2-hydroxypropan-2-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-[(3R)-pyrrolidin-3-yl]oxybenzonitrile?
The InChIKey is FXKNBVDEHBSMEE-OAQYLSRUSA-N. The full InChI is InChI=1S/C27H26N4O2/c1-27(2,32)20-6-3-17(4-7-20)24-14-23-22(10-12-30-26(23)31-24)18-5-8-25(19(13-18)15-28)33-21-9-11-29-16-21/h3-8,10,12-14,21,29,32H,9,11,16H2,1-2H3,(H,30,31)/t21-/m1/s1.
What are the key properties of 5-[2-[4-(2-hydroxypropan-2-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-[(3R)-pyrrolidin-3-yl]oxybenzonitrile?
5-[2-[4-(2-hydroxypropan-2-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-[(3R)-pyrrolidin-3-yl]oxybenzonitrile has a molecular weight of 438.53 g/mol, XLogP of 4.74, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-(2-hydroxypropan-2-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-[(3R)-pyrrolidin-3-yl]oxybenzonitrile is sourced from PubChem (CID 118537371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).