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

C17H18F2N6O — CID 58293398

IUPAC3-[9,9-difluoro-4-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[4.4]nonan-1-yl]-3-oxopropanenitrile
SMILESCC1CCN(C(=O)CC#N)C12CN(c1ncnc3[nH]ccc13)CC2(F)F
InChIInChI=1S/C17H18F2N6O/c1-11-4-7-25(13(26)2-5-20)16(11)8-24(9-17(16,18)19)15-12-3-6-21-14(12)22-10-23-15/h3,6,10-11H,2,4,7-9H2,1H3,(H,21,22,23)
InChIKeyVXNMBDRGIPLBFW-UHFFFAOYSA-N
MW360.37 g/mol
LogP1.93
Rot. Bonds2

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

3-[9,9-difluoro-4-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[4.4]nonan-1-yl]-3-oxopropanenitrile (PubChem CID 58293398) has the molecular formula C17H18F2N6O and a molecular weight of 360.37 g/mol. Its IUPAC name is 3-[9,9-difluoro-4-methyl-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-4-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[4.4]nonan-1-yl]-3-oxopropanenitrile
PubChem CID58293398
Molecular FormulaC17H18F2N6O
Molecular Weight360.37 g/mol
Exact Mass360.15
IUPAC Name3-[9,9-difluoro-4-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[4.4]nonan-1-yl]-3-oxopropanenitrile
SMILESCC1CCN(C(=O)CC#N)C12CN(c1ncnc3[nH]ccc13)CC2(F)F
InChIInChI=1S/C17H18F2N6O/c1-11-4-7-25(13(26)2-5-20)16(11)8-24(9-17(16,18)19)15-12-3-6-21-14(12)22-10-23-15/h3,6,10-11H,2,4,7-9H2,1H3,(H,21,22,23)
InChIKeyVXNMBDRGIPLBFW-UHFFFAOYSA-N
XLogP1.93
TPSA88.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.37
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[9,9-difluoro-4-methyl-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-4-methyl-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-4-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[4.4]nonan-1-yl]-3-oxopropanenitrile (CID 58293398) is 3-[9,9-difluoro-4-methyl-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-4-methyl-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-4-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[4.4]nonan-1-yl]-3-oxopropanenitrile is CC1CCN(C(=O)CC#N)C12CN(c1ncnc3[nH]ccc13)CC2(F)F.
What is the InChIKey of 3-[9,9-difluoro-4-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[4.4]nonan-1-yl]-3-oxopropanenitrile?
The InChIKey is VXNMBDRGIPLBFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F2N6O/c1-11-4-7-25(13(26)2-5-20)16(11)8-24(9-17(16,18)19)15-12-3-6-21-14(12)22-10-23-15/h3,6,10-11H,2,4,7-9H2,1H3,(H,21,22,23).
What are the key properties of 3-[9,9-difluoro-4-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[4.4]nonan-1-yl]-3-oxopropanenitrile?
3-[9,9-difluoro-4-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[4.4]nonan-1-yl]-3-oxopropanenitrile has a molecular weight of 360.37 g/mol, XLogP of 1.93, 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-4-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[4.4]nonan-1-yl]-3-oxopropanenitrile is sourced from PubChem (CID 58293398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).