1-[3,3-difluoro-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[3.4]octan-1-yl]-3-iminopropan-1-one

C15H16F2N6O — CID 129267634

IUPAC1-[3,3-difluoro-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[3.4]octan-1-yl]-3-iminopropan-1-one
SMILES[H]/N=C/CC(=O)N1CC(F)(F)C12CCN(c1ncnc3[nH]ccc13)C2
InChIInChI=1S/C15H16F2N6O/c16-15(17)8-23(11(24)1-4-18)14(15)3-6-22(7-14)13-10-2-5-19-12(10)20-9-21-13/h2,4-5,9,18H,1,3,6-8H2,(H,19,20,21)/b18-4+
InChIKeyDCASQFDDCIJQGR-JJPRUIFNSA-N
MW334.33 g/mol
LogP1.42
Rot. Bonds3

About 1-[3,3-difluoro-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[3.4]octan-1-yl]-3-iminopropan-1-one

1-[3,3-difluoro-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[3.4]octan-1-yl]-3-iminopropan-1-one (PubChem CID 129267634) has the molecular formula C15H16F2N6O and a molecular weight of 334.33 g/mol. Its IUPAC name is 1-[3,3-difluoro-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[3.4]octan-1-yl]-3-iminopropan-1-one.

Molecular Properties

Compound Name1-[3,3-difluoro-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[3.4]octan-1-yl]-3-iminopropan-1-one
PubChem CID129267634
Molecular FormulaC15H16F2N6O
Molecular Weight334.33 g/mol
Exact Mass334.14
IUPAC Name1-[3,3-difluoro-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[3.4]octan-1-yl]-3-iminopropan-1-one
SMILES[H]/N=C/CC(=O)N1CC(F)(F)C12CCN(c1ncnc3[nH]ccc13)C2
InChIInChI=1S/C15H16F2N6O/c16-15(17)8-23(11(24)1-4-18)14(15)3-6-22(7-14)13-10-2-5-19-12(10)20-9-21-13/h2,4-5,9,18H,1,3,6-8H2,(H,19,20,21)/b18-4+
InChIKeyDCASQFDDCIJQGR-JJPRUIFNSA-N
XLogP1.42
TPSA88.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.33
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3,3-difluoro-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[3.4]octan-1-yl]-3-iminopropan-1-one?
The IUPAC name of 1-[3,3-difluoro-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[3.4]octan-1-yl]-3-iminopropan-1-one (CID 129267634) is 1-[3,3-difluoro-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[3.4]octan-1-yl]-3-iminopropan-1-one.
What is the SMILES notation for 1-[3,3-difluoro-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[3.4]octan-1-yl]-3-iminopropan-1-one?
The canonical SMILES for 1-[3,3-difluoro-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[3.4]octan-1-yl]-3-iminopropan-1-one is [H]/N=C/CC(=O)N1CC(F)(F)C12CCN(c1ncnc3[nH]ccc13)C2.
What is the InChIKey of 1-[3,3-difluoro-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[3.4]octan-1-yl]-3-iminopropan-1-one?
The InChIKey is DCASQFDDCIJQGR-JJPRUIFNSA-N. The full InChI is InChI=1S/C15H16F2N6O/c16-15(17)8-23(11(24)1-4-18)14(15)3-6-22(7-14)13-10-2-5-19-12(10)20-9-21-13/h2,4-5,9,18H,1,3,6-8H2,(H,19,20,21)/b18-4+.
What are the key properties of 1-[3,3-difluoro-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[3.4]octan-1-yl]-3-iminopropan-1-one?
1-[3,3-difluoro-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[3.4]octan-1-yl]-3-iminopropan-1-one has a molecular weight of 334.33 g/mol, XLogP of 1.42, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,3-difluoro-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[3.4]octan-1-yl]-3-iminopropan-1-one is sourced from PubChem (CID 129267634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).