benzyl 3,3-difluoro-8-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,8-diazaspiro[3.5]nonane-1-carboxylate

C21H21F2N5O2 — CID 58293292

IUPACbenzyl 3,3-difluoro-8-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,8-diazaspiro[3.5]nonane-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CC(F)(F)C12CCCN(c1ncnc3[nH]ccc13)C2
InChIInChI=1S/C21H21F2N5O2/c22-21(23)13-28(19(29)30-11-15-5-2-1-3-6-15)20(21)8-4-10-27(12-20)18-16-7-9-24-17(16)25-14-26-18/h1-3,5-7,9,14H,4,8,10-13H2,(H,24,25,26)
InChIKeyLBIADNPMIFPXBK-UHFFFAOYSA-N
MW413.43 g/mol
LogP3.58
Rot. Bonds3

About benzyl 3,3-difluoro-8-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,8-diazaspiro[3.5]nonane-1-carboxylate

benzyl 3,3-difluoro-8-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,8-diazaspiro[3.5]nonane-1-carboxylate (PubChem CID 58293292) has the molecular formula C21H21F2N5O2 and a molecular weight of 413.43 g/mol. Its IUPAC name is benzyl 3,3-difluoro-8-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,8-diazaspiro[3.5]nonane-1-carboxylate.

Molecular Properties

Compound Namebenzyl 3,3-difluoro-8-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,8-diazaspiro[3.5]nonane-1-carboxylate
PubChem CID58293292
Molecular FormulaC21H21F2N5O2
Molecular Weight413.43 g/mol
Exact Mass413.17
IUPAC Namebenzyl 3,3-difluoro-8-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,8-diazaspiro[3.5]nonane-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CC(F)(F)C12CCCN(c1ncnc3[nH]ccc13)C2
InChIInChI=1S/C21H21F2N5O2/c22-21(23)13-28(19(29)30-11-15-5-2-1-3-6-15)20(21)8-4-10-27(12-20)18-16-7-9-24-17(16)25-14-26-18/h1-3,5-7,9,14H,4,8,10-13H2,(H,24,25,26)
InChIKeyLBIADNPMIFPXBK-UHFFFAOYSA-N
XLogP3.58
TPSA74.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.43
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of benzyl 3,3-difluoro-8-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,8-diazaspiro[3.5]nonane-1-carboxylate?
The IUPAC name of benzyl 3,3-difluoro-8-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,8-diazaspiro[3.5]nonane-1-carboxylate (CID 58293292) is benzyl 3,3-difluoro-8-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,8-diazaspiro[3.5]nonane-1-carboxylate.
What is the SMILES notation for benzyl 3,3-difluoro-8-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,8-diazaspiro[3.5]nonane-1-carboxylate?
The canonical SMILES for benzyl 3,3-difluoro-8-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,8-diazaspiro[3.5]nonane-1-carboxylate is O=C(OCc1ccccc1)N1CC(F)(F)C12CCCN(c1ncnc3[nH]ccc13)C2.
What is the InChIKey of benzyl 3,3-difluoro-8-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,8-diazaspiro[3.5]nonane-1-carboxylate?
The InChIKey is LBIADNPMIFPXBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F2N5O2/c22-21(23)13-28(19(29)30-11-15-5-2-1-3-6-15)20(21)8-4-10-27(12-20)18-16-7-9-24-17(16)25-14-26-18/h1-3,5-7,9,14H,4,8,10-13H2,(H,24,25,26).
What are the key properties of benzyl 3,3-difluoro-8-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,8-diazaspiro[3.5]nonane-1-carboxylate?
benzyl 3,3-difluoro-8-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,8-diazaspiro[3.5]nonane-1-carboxylate has a molecular weight of 413.43 g/mol, XLogP of 3.58, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3,3-difluoro-8-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,8-diazaspiro[3.5]nonane-1-carboxylate is sourced from PubChem (CID 58293292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).