3-[1-(1,3-benzoxazol-2-yl)pyrrolidin-3-yl]-3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]propanenitrile

C24H21N7O — CID 59589085

IUPAC3-[1-(1,3-benzoxazol-2-yl)pyrrolidin-3-yl]-3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]propanenitrile
SMILESN#CCC(C1CCN(c2nc3ccccc3o2)C1)n1ccc(-c2ncnc3[nH]ccc23)c1
InChIInChI=1S/C24H21N7O/c25-9-5-20(16-7-12-31(13-16)24-29-19-3-1-2-4-21(19)32-24)30-11-8-17(14-30)22-18-6-10-26-23(18)28-15-27-22/h1-4,6,8,10-11,14-16,20H,5,7,12-13H2,(H,26,27,28)
InChIKeyXENHOXZEFWMKRV-UHFFFAOYSA-N
MW423.48 g/mol
LogP4.55
Rot. Bonds5

About 3-[1-(1,3-benzoxazol-2-yl)pyrrolidin-3-yl]-3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]propanenitrile

3-[1-(1,3-benzoxazol-2-yl)pyrrolidin-3-yl]-3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]propanenitrile (PubChem CID 59589085) has the molecular formula C24H21N7O and a molecular weight of 423.48 g/mol. Its IUPAC name is 3-[1-(1,3-benzoxazol-2-yl)pyrrolidin-3-yl]-3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[1-(1,3-benzoxazol-2-yl)pyrrolidin-3-yl]-3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]propanenitrile
PubChem CID59589085
Molecular FormulaC24H21N7O
Molecular Weight423.48 g/mol
Exact Mass423.18
IUPAC Name3-[1-(1,3-benzoxazol-2-yl)pyrrolidin-3-yl]-3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]propanenitrile
SMILESN#CCC(C1CCN(c2nc3ccccc3o2)C1)n1ccc(-c2ncnc3[nH]ccc23)c1
InChIInChI=1S/C24H21N7O/c25-9-5-20(16-7-12-31(13-16)24-29-19-3-1-2-4-21(19)32-24)30-11-8-17(14-30)22-18-6-10-26-23(18)28-15-27-22/h1-4,6,8,10-11,14-16,20H,5,7,12-13H2,(H,26,27,28)
InChIKeyXENHOXZEFWMKRV-UHFFFAOYSA-N
XLogP4.55
TPSA99.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.48
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[1-(1,3-benzoxazol-2-yl)pyrrolidin-3-yl]-3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]propanenitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(1,3-benzoxazol-2-yl)pyrrolidin-3-yl]-3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]propanenitrile?
The IUPAC name of 3-[1-(1,3-benzoxazol-2-yl)pyrrolidin-3-yl]-3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]propanenitrile (CID 59589085) is 3-[1-(1,3-benzoxazol-2-yl)pyrrolidin-3-yl]-3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]propanenitrile.
What is the SMILES notation for 3-[1-(1,3-benzoxazol-2-yl)pyrrolidin-3-yl]-3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]propanenitrile?
The canonical SMILES for 3-[1-(1,3-benzoxazol-2-yl)pyrrolidin-3-yl]-3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]propanenitrile is N#CCC(C1CCN(c2nc3ccccc3o2)C1)n1ccc(-c2ncnc3[nH]ccc23)c1.
What is the InChIKey of 3-[1-(1,3-benzoxazol-2-yl)pyrrolidin-3-yl]-3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]propanenitrile?
The InChIKey is XENHOXZEFWMKRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N7O/c25-9-5-20(16-7-12-31(13-16)24-29-19-3-1-2-4-21(19)32-24)30-11-8-17(14-30)22-18-6-10-26-23(18)28-15-27-22/h1-4,6,8,10-11,14-16,20H,5,7,12-13H2,(H,26,27,28).
What are the key properties of 3-[1-(1,3-benzoxazol-2-yl)pyrrolidin-3-yl]-3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]propanenitrile?
3-[1-(1,3-benzoxazol-2-yl)pyrrolidin-3-yl]-3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]propanenitrile has a molecular weight of 423.48 g/mol, XLogP of 4.55, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(1,3-benzoxazol-2-yl)pyrrolidin-3-yl]-3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]propanenitrile is sourced from PubChem (CID 59589085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).