3-[9,9-difluoro-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[4.4]nonan-1-yl]-3-oxopropanenitrile

C16H16F2N6O — CID 58293312

IUPAC3-[9,9-difluoro-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[4.4]nonan-1-yl]-3-oxopropanenitrile
SMILESN#CCC(=O)N1CCCC12CN(c1ncnc3[nH]ccc13)CC2(F)F
InChIInChI=1S/C16H16F2N6O/c17-16(18)9-23(14-11-3-6-20-13(11)21-10-22-14)8-15(16)4-1-7-24(15)12(25)2-5-19/h3,6,10H,1-2,4,7-9H2,(H,20,21,22)
InChIKeyRKCGLHBAEDOBNU-UHFFFAOYSA-N
MW346.34 g/mol
LogP1.69
Rot. Bonds2

About 3-[9,9-difluoro-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[4.4]nonan-1-yl]-3-oxopropanenitrile

3-[9,9-difluoro-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[4.4]nonan-1-yl]-3-oxopropanenitrile (PubChem CID 58293312) has the molecular formula C16H16F2N6O and a molecular weight of 346.34 g/mol. Its IUPAC name is 3-[9,9-difluoro-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[4.4]nonan-1-yl]-3-oxopropanenitrile.

Molecular Properties

Compound Name3-[9,9-difluoro-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[4.4]nonan-1-yl]-3-oxopropanenitrile
PubChem CID58293312
Molecular FormulaC16H16F2N6O
Molecular Weight346.34 g/mol
Exact Mass346.14
IUPAC Name3-[9,9-difluoro-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[4.4]nonan-1-yl]-3-oxopropanenitrile
SMILESN#CCC(=O)N1CCCC12CN(c1ncnc3[nH]ccc13)CC2(F)F
InChIInChI=1S/C16H16F2N6O/c17-16(18)9-23(14-11-3-6-20-13(11)21-10-22-14)8-15(16)4-1-7-24(15)12(25)2-5-19/h3,6,10H,1-2,4,7-9H2,(H,20,21,22)
InChIKeyRKCGLHBAEDOBNU-UHFFFAOYSA-N
XLogP1.69
TPSA88.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.34
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[9,9-difluoro-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[4.4]nonan-1-yl]-3-oxopropanenitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[9,9-difluoro-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[4.4]nonan-1-yl]-3-oxopropanenitrile?
The IUPAC name of 3-[9,9-difluoro-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[4.4]nonan-1-yl]-3-oxopropanenitrile (CID 58293312) is 3-[9,9-difluoro-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[4.4]nonan-1-yl]-3-oxopropanenitrile.
What is the SMILES notation for 3-[9,9-difluoro-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[4.4]nonan-1-yl]-3-oxopropanenitrile?
The canonical SMILES for 3-[9,9-difluoro-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[4.4]nonan-1-yl]-3-oxopropanenitrile is N#CCC(=O)N1CCCC12CN(c1ncnc3[nH]ccc13)CC2(F)F.
What is the InChIKey of 3-[9,9-difluoro-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[4.4]nonan-1-yl]-3-oxopropanenitrile?
The InChIKey is RKCGLHBAEDOBNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F2N6O/c17-16(18)9-23(14-11-3-6-20-13(11)21-10-22-14)8-15(16)4-1-7-24(15)12(25)2-5-19/h3,6,10H,1-2,4,7-9H2,(H,20,21,22).
What are the key properties of 3-[9,9-difluoro-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[4.4]nonan-1-yl]-3-oxopropanenitrile?
3-[9,9-difluoro-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[4.4]nonan-1-yl]-3-oxopropanenitrile has a molecular weight of 346.34 g/mol, XLogP of 1.69, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[9,9-difluoro-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[4.4]nonan-1-yl]-3-oxopropanenitrile is sourced from PubChem (CID 58293312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).