5-cyclopropyl-6-[5-fluoro-2-[[5-[2-[2-methyl-1-[3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)cyclobutyl]propyl]-2,7-diazaspiro[3.4]octan-7-yl]-1,2,4-triazin-6-yl]oxy]phenyl]pyridine-3-carbonitrile

C37H43FN8O2 — CID 176719970

IUPAC5-cyclopropyl-6-[5-fluoro-2-[[5-[2-[2-methyl-1-[3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)cyclobutyl]propyl]-2,7-diazaspiro[3.4]octan-7-yl]-1,2,4-triazin-6-yl]oxy]phenyl]pyridine-3-carbonitrile
SMILESCC(C)C(C1CC(N2CC3(COC3)C2)C1)N1CC2(CCN(c3ncnnc3Oc3ccc(F)cc3-c3ncc(C#N)cc3C3CC3)C2)C1
InChIInChI=1S/C37H43FN8O2/c1-23(2)33(26-10-28(11-26)45-18-37(19-45)20-47-21-37)46-16-36(17-46)7-8-44(15-36)34-35(43-42-22-41-34)48-31-6-5-27(38)12-30(31)32-29(25-3-4-25)9-24(13-39)14-40-32/h5-6,9,12,14,22-23,25-26,28,33H,3-4,7-8,10-11,15-21H2,1-2H3
InChIKeyJROXJDZENBDGTI-UHFFFAOYSA-N
MW650.80 g/mol
LogP5.26
Rot. Bonds9

About 5-cyclopropyl-6-[5-fluoro-2-[[5-[2-[2-methyl-1-[3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)cyclobutyl]propyl]-2,7-diazaspiro[3.4]octan-7-yl]-1,2,4-triazin-6-yl]oxy]phenyl]pyridine-3-carbonitrile

5-cyclopropyl-6-[5-fluoro-2-[[5-[2-[2-methyl-1-[3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)cyclobutyl]propyl]-2,7-diazaspiro[3.4]octan-7-yl]-1,2,4-triazin-6-yl]oxy]phenyl]pyridine-3-carbonitrile (PubChem CID 176719970) has the molecular formula C37H43FN8O2 and a molecular weight of 650.80 g/mol. Its IUPAC name is 5-cyclopropyl-6-[5-fluoro-2-[[5-[2-[2-methyl-1-[3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)cyclobutyl]propyl]-2,7-diazaspiro[3.4]octan-7-yl]-1,2,4-triazin-6-yl]oxy]phenyl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name5-cyclopropyl-6-[5-fluoro-2-[[5-[2-[2-methyl-1-[3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)cyclobutyl]propyl]-2,7-diazaspiro[3.4]octan-7-yl]-1,2,4-triazin-6-yl]oxy]phenyl]pyridine-3-carbonitrile
PubChem CID176719970
Molecular FormulaC37H43FN8O2
Molecular Weight650.80 g/mol
Exact Mass650.35
IUPAC Name5-cyclopropyl-6-[5-fluoro-2-[[5-[2-[2-methyl-1-[3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)cyclobutyl]propyl]-2,7-diazaspiro[3.4]octan-7-yl]-1,2,4-triazin-6-yl]oxy]phenyl]pyridine-3-carbonitrile
SMILESCC(C)C(C1CC(N2CC3(COC3)C2)C1)N1CC2(CCN(c3ncnnc3Oc3ccc(F)cc3-c3ncc(C#N)cc3C3CC3)C2)C1
InChIInChI=1S/C37H43FN8O2/c1-23(2)33(26-10-28(11-26)45-18-37(19-45)20-47-21-37)46-16-36(17-46)7-8-44(15-36)34-35(43-42-22-41-34)48-31-6-5-27(38)12-30(31)32-29(25-3-4-25)9-24(13-39)14-40-32/h5-6,9,12,14,22-23,25-26,28,33H,3-4,7-8,10-11,15-21H2,1-2H3
InChIKeyJROXJDZENBDGTI-UHFFFAOYSA-N
XLogP5.26
TPSA103.53 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.80
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 5-cyclopropyl-6-[5-fluoro-2-[[5-[2-[2-methyl-1-[3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)cyclobutyl]propyl]-2,7-diazaspiro[3.4]octan-7-yl]-1,2,4-triazin-6-yl]oxy]phenyl]pyridine-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-6-[5-fluoro-2-[[5-[2-[2-methyl-1-[3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)cyclobutyl]propyl]-2,7-diazaspiro[3.4]octan-7-yl]-1,2,4-triazin-6-yl]oxy]phenyl]pyridine-3-carbonitrile?
The IUPAC name of 5-cyclopropyl-6-[5-fluoro-2-[[5-[2-[2-methyl-1-[3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)cyclobutyl]propyl]-2,7-diazaspiro[3.4]octan-7-yl]-1,2,4-triazin-6-yl]oxy]phenyl]pyridine-3-carbonitrile (CID 176719970) is 5-cyclopropyl-6-[5-fluoro-2-[[5-[2-[2-methyl-1-[3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)cyclobutyl]propyl]-2,7-diazaspiro[3.4]octan-7-yl]-1,2,4-triazin-6-yl]oxy]phenyl]pyridine-3-carbonitrile.
What is the SMILES notation for 5-cyclopropyl-6-[5-fluoro-2-[[5-[2-[2-methyl-1-[3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)cyclobutyl]propyl]-2,7-diazaspiro[3.4]octan-7-yl]-1,2,4-triazin-6-yl]oxy]phenyl]pyridine-3-carbonitrile?
The canonical SMILES for 5-cyclopropyl-6-[5-fluoro-2-[[5-[2-[2-methyl-1-[3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)cyclobutyl]propyl]-2,7-diazaspiro[3.4]octan-7-yl]-1,2,4-triazin-6-yl]oxy]phenyl]pyridine-3-carbonitrile is CC(C)C(C1CC(N2CC3(COC3)C2)C1)N1CC2(CCN(c3ncnnc3Oc3ccc(F)cc3-c3ncc(C#N)cc3C3CC3)C2)C1.
What is the InChIKey of 5-cyclopropyl-6-[5-fluoro-2-[[5-[2-[2-methyl-1-[3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)cyclobutyl]propyl]-2,7-diazaspiro[3.4]octan-7-yl]-1,2,4-triazin-6-yl]oxy]phenyl]pyridine-3-carbonitrile?
The InChIKey is JROXJDZENBDGTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H43FN8O2/c1-23(2)33(26-10-28(11-26)45-18-37(19-45)20-47-21-37)46-16-36(17-46)7-8-44(15-36)34-35(43-42-22-41-34)48-31-6-5-27(38)12-30(31)32-29(25-3-4-25)9-24(13-39)14-40-32/h5-6,9,12,14,22-23,25-26,28,33H,3-4,7-8,10-11,15-21H2,1-2H3.
What are the key properties of 5-cyclopropyl-6-[5-fluoro-2-[[5-[2-[2-methyl-1-[3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)cyclobutyl]propyl]-2,7-diazaspiro[3.4]octan-7-yl]-1,2,4-triazin-6-yl]oxy]phenyl]pyridine-3-carbonitrile?
5-cyclopropyl-6-[5-fluoro-2-[[5-[2-[2-methyl-1-[3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)cyclobutyl]propyl]-2,7-diazaspiro[3.4]octan-7-yl]-1,2,4-triazin-6-yl]oxy]phenyl]pyridine-3-carbonitrile has a molecular weight of 650.80 g/mol, XLogP of 5.26, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-6-[5-fluoro-2-[[5-[2-[2-methyl-1-[3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)cyclobutyl]propyl]-2,7-diazaspiro[3.4]octan-7-yl]-1,2,4-triazin-6-yl]oxy]phenyl]pyridine-3-carbonitrile is sourced from PubChem (CID 176719970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).