3-[9-(2,7-dihydro-1H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3-difluoro-1,9-diazaspiro[3.6]decan-1-yl]-3-oxopropanenitrile

C17H20F2N6O — CID 166688516

IUPAC3-[9-(2,7-dihydro-1H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3-difluoro-1,9-diazaspiro[3.6]decan-1-yl]-3-oxopropanenitrile
SMILESN#CCC(=O)N1CC(F)(F)C12CCCCN(C1=NCNc3[nH]ccc31)C2
InChIInChI=1S/C17H20F2N6O/c18-17(19)10-25(13(26)3-6-20)16(17)5-1-2-8-24(9-16)15-12-4-7-21-14(12)22-11-23-15/h4,7,21-22H,1-3,5,8-11H2
InChIKeyWPBOFCKADBEZJL-UHFFFAOYSA-N
MW362.38 g/mol
LogP1.76
Rot. Bonds1

About 3-[9-(2,7-dihydro-1H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3-difluoro-1,9-diazaspiro[3.6]decan-1-yl]-3-oxopropanenitrile

3-[9-(2,7-dihydro-1H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3-difluoro-1,9-diazaspiro[3.6]decan-1-yl]-3-oxopropanenitrile (PubChem CID 166688516) has the molecular formula C17H20F2N6O and a molecular weight of 362.38 g/mol. Its IUPAC name is 3-[9-(2,7-dihydro-1H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3-difluoro-1,9-diazaspiro[3.6]decan-1-yl]-3-oxopropanenitrile.

Molecular Properties

Compound Name3-[9-(2,7-dihydro-1H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3-difluoro-1,9-diazaspiro[3.6]decan-1-yl]-3-oxopropanenitrile
PubChem CID166688516
Molecular FormulaC17H20F2N6O
Molecular Weight362.38 g/mol
Exact Mass362.17
IUPAC Name3-[9-(2,7-dihydro-1H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3-difluoro-1,9-diazaspiro[3.6]decan-1-yl]-3-oxopropanenitrile
SMILESN#CCC(=O)N1CC(F)(F)C12CCCCN(C1=NCNc3[nH]ccc31)C2
InChIInChI=1S/C17H20F2N6O/c18-17(19)10-25(13(26)3-6-20)16(17)5-1-2-8-24(9-16)15-12-4-7-21-14(12)22-11-23-15/h4,7,21-22H,1-3,5,8-11H2
InChIKeyWPBOFCKADBEZJL-UHFFFAOYSA-N
XLogP1.76
TPSA87.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.38
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[9-(2,7-dihydro-1H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3-difluoro-1,9-diazaspiro[3.6]decan-1-yl]-3-oxopropanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[9-(2,7-dihydro-1H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3-difluoro-1,9-diazaspiro[3.6]decan-1-yl]-3-oxopropanenitrile?
The IUPAC name of 3-[9-(2,7-dihydro-1H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3-difluoro-1,9-diazaspiro[3.6]decan-1-yl]-3-oxopropanenitrile (CID 166688516) is 3-[9-(2,7-dihydro-1H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3-difluoro-1,9-diazaspiro[3.6]decan-1-yl]-3-oxopropanenitrile.
What is the SMILES notation for 3-[9-(2,7-dihydro-1H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3-difluoro-1,9-diazaspiro[3.6]decan-1-yl]-3-oxopropanenitrile?
The canonical SMILES for 3-[9-(2,7-dihydro-1H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3-difluoro-1,9-diazaspiro[3.6]decan-1-yl]-3-oxopropanenitrile is N#CCC(=O)N1CC(F)(F)C12CCCCN(C1=NCNc3[nH]ccc31)C2.
What is the InChIKey of 3-[9-(2,7-dihydro-1H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3-difluoro-1,9-diazaspiro[3.6]decan-1-yl]-3-oxopropanenitrile?
The InChIKey is WPBOFCKADBEZJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F2N6O/c18-17(19)10-25(13(26)3-6-20)16(17)5-1-2-8-24(9-16)15-12-4-7-21-14(12)22-11-23-15/h4,7,21-22H,1-3,5,8-11H2.
What are the key properties of 3-[9-(2,7-dihydro-1H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3-difluoro-1,9-diazaspiro[3.6]decan-1-yl]-3-oxopropanenitrile?
3-[9-(2,7-dihydro-1H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3-difluoro-1,9-diazaspiro[3.6]decan-1-yl]-3-oxopropanenitrile has a molecular weight of 362.38 g/mol, XLogP of 1.76, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[9-(2,7-dihydro-1H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3-difluoro-1,9-diazaspiro[3.6]decan-1-yl]-3-oxopropanenitrile is sourced from PubChem (CID 166688516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).