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

C34H36F4N10O2 — CID 158622422

IUPACbenzyl 3,3-difluoro-8-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,8-diazaspiro[3.5]nonane-1-carboxylate;4-(3,3-difluoro-1,8-diazaspiro[3.5]nonan-8-yl)-7H-pyrrolo[2,3-d]pyrimidine
SMILESFC1(F)CNC12CCCN(c1ncnc3[nH]ccc13)C2.O=C(OCc1ccccc1)N1CC(F)(F)C12CCCN(c1ncnc3[nH]ccc13)C2
InChIInChI=1S/C21H21F2N5O2.C13H15F2N5/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;14-13(15)6-19-12(13)3-1-5-20(7-12)11-9-2-4-16-10(9)17-8-18-11/h1-3,5-7,9,14H,4,8,10-13H2,(H,24,25,26);2,4,8,19H,1,3,5-7H2,(H,16,17,18)
InChIKeyHYEAXWLCIFROTA-UHFFFAOYSA-N
MW692.72 g/mol
LogP5.12
Rot. Bonds4

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

benzyl 3,3-difluoro-8-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,8-diazaspiro[3.5]nonane-1-carboxylate;4-(3,3-difluoro-1,8-diazaspiro[3.5]nonan-8-yl)-7H-pyrrolo[2,3-d]pyrimidine (PubChem CID 158622422) has the molecular formula C34H36F4N10O2 and a molecular weight of 692.72 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;4-(3,3-difluoro-1,8-diazaspiro[3.5]nonan-8-yl)-7H-pyrrolo[2,3-d]pyrimidine.

Molecular Properties

Compound Namebenzyl 3,3-difluoro-8-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,8-diazaspiro[3.5]nonane-1-carboxylate;4-(3,3-difluoro-1,8-diazaspiro[3.5]nonan-8-yl)-7H-pyrrolo[2,3-d]pyrimidine
PubChem CID158622422
Molecular FormulaC34H36F4N10O2
Molecular Weight692.72 g/mol
Exact Mass692.30
IUPAC Namebenzyl 3,3-difluoro-8-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,8-diazaspiro[3.5]nonane-1-carboxylate;4-(3,3-difluoro-1,8-diazaspiro[3.5]nonan-8-yl)-7H-pyrrolo[2,3-d]pyrimidine
SMILESFC1(F)CNC12CCCN(c1ncnc3[nH]ccc13)C2.O=C(OCc1ccccc1)N1CC(F)(F)C12CCCN(c1ncnc3[nH]ccc13)C2
InChIInChI=1S/C21H21F2N5O2.C13H15F2N5/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;14-13(15)6-19-12(13)3-1-5-20(7-12)11-9-2-4-16-10(9)17-8-18-11/h1-3,5-7,9,14H,4,8,10-13H2,(H,24,25,26);2,4,8,19H,1,3,5-7H2,(H,16,17,18)
InChIKeyHYEAXWLCIFROTA-UHFFFAOYSA-N
XLogP5.12
TPSA131.19 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.72
LogP ≤ 55.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze benzyl 3,3-difluoro-8-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,8-diazaspiro[3.5]nonane-1-carboxylate;4-(3,3-difluoro-1,8-diazaspiro[3.5]nonan-8-yl)-7H-pyrrolo[2,3-d]pyrimidine with MolForge

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Related Compounds

US9999619, Example 389
CID 53379453
US9999619, Example 393
CID 53379455
US9999619, Example 394
CID 53379456
US9999619, Example 395
CID 53379567
benzyl (3S,4R)-3-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[3.4]octane-1-carboxylate
CID 134504541
Benzyl (2S,5R)-5-((2-chloro-7H-pyrrolo[2,3-D]pyrimidin-4-YL)amino)-2-methylpiperidine-1-carboxylate
CID 140780928
(3-fluorophenyl)methyl 1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridine-4-carboxylate
CID 56967686
(4-fluorophenyl)methyl 1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridine-4-carboxylate
CID 56967688
(2-fluorophenyl)methyl (3aR,7aR)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridine-4-carboxylate
CID 56967757
3,3-difluoro-6-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,6-diaza-spiro[3.5]nonane-1-carboxylic acid benzyl ester
CID 58293292
benzyl N-[2-[3-(1-acetylpiperidin-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]-2,2-difluoroethyl]carbamate
CID 67342582
benzyl N-[2,2-difluoro-2-[3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethyl]carbamate
CID 67379587

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;4-(3,3-difluoro-1,8-diazaspiro[3.5]nonan-8-yl)-7H-pyrrolo[2,3-d]pyrimidine?
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;4-(3,3-difluoro-1,8-diazaspiro[3.5]nonan-8-yl)-7H-pyrrolo[2,3-d]pyrimidine (CID 158622422) is benzyl 3,3-difluoro-8-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,8-diazaspiro[3.5]nonane-1-carboxylate;4-(3,3-difluoro-1,8-diazaspiro[3.5]nonan-8-yl)-7H-pyrrolo[2,3-d]pyrimidine.
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;4-(3,3-difluoro-1,8-diazaspiro[3.5]nonan-8-yl)-7H-pyrrolo[2,3-d]pyrimidine?
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;4-(3,3-difluoro-1,8-diazaspiro[3.5]nonan-8-yl)-7H-pyrrolo[2,3-d]pyrimidine is FC1(F)CNC12CCCN(c1ncnc3[nH]ccc13)C2.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;4-(3,3-difluoro-1,8-diazaspiro[3.5]nonan-8-yl)-7H-pyrrolo[2,3-d]pyrimidine?
The InChIKey is HYEAXWLCIFROTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F2N5O2.C13H15F2N5/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;14-13(15)6-19-12(13)3-1-5-20(7-12)11-9-2-4-16-10(9)17-8-18-11/h1-3,5-7,9,14H,4,8,10-13H2,(H,24,25,26);2,4,8,19H,1,3,5-7H2,(H,16,17,18).
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;4-(3,3-difluoro-1,8-diazaspiro[3.5]nonan-8-yl)-7H-pyrrolo[2,3-d]pyrimidine?
benzyl 3,3-difluoro-8-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,8-diazaspiro[3.5]nonane-1-carboxylate;4-(3,3-difluoro-1,8-diazaspiro[3.5]nonan-8-yl)-7H-pyrrolo[2,3-d]pyrimidine has a molecular weight of 692.72 g/mol, XLogP of 5.12, 4 rotatable bonds, 3 hydrogen bond donors, and 9 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;4-(3,3-difluoro-1,8-diazaspiro[3.5]nonan-8-yl)-7H-pyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 158622422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).