3-[(2R)-6-[4-(trifluoromethyl)pyrimidin-2-yl]-6-azaspiro[2.5]octan-2-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine

C19H23F3N6 — CID 95618207

IUPAC3-[(2R)-6-[4-(trifluoromethyl)pyrimidin-2-yl]-6-azaspiro[2.5]octan-2-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
SMILESFC(F)(F)c1ccnc(N2CCC3(CC2)C[C@H]3c2nnc3n2CCCCC3)n1
InChIInChI=1S/C19H23F3N6/c20-19(21,22)14-5-8-23-17(24-14)27-10-6-18(7-11-27)12-13(18)16-26-25-15-4-2-1-3-9-28(15)16/h5,8,13H,1-4,6-7,9-12H2/t13-/m0/s1
InChIKeyJYBXJLSXRPEKGI-ZDUSSCGKSA-N
MW392.43 g/mol
LogP3.59
Rot. Bonds2

About 3-[(2R)-6-[4-(trifluoromethyl)pyrimidin-2-yl]-6-azaspiro[2.5]octan-2-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine

3-[(2R)-6-[4-(trifluoromethyl)pyrimidin-2-yl]-6-azaspiro[2.5]octan-2-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine (PubChem CID 95618207) has the molecular formula C19H23F3N6 and a molecular weight of 392.43 g/mol. Its IUPAC name is 3-[(2R)-6-[4-(trifluoromethyl)pyrimidin-2-yl]-6-azaspiro[2.5]octan-2-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine.

Molecular Properties

Compound Name3-[(2R)-6-[4-(trifluoromethyl)pyrimidin-2-yl]-6-azaspiro[2.5]octan-2-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
PubChem CID95618207
Molecular FormulaC19H23F3N6
Molecular Weight392.43 g/mol
Exact Mass392.19
IUPAC Name3-[(2R)-6-[4-(trifluoromethyl)pyrimidin-2-yl]-6-azaspiro[2.5]octan-2-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
SMILESFC(F)(F)c1ccnc(N2CCC3(CC2)C[C@H]3c2nnc3n2CCCCC3)n1
InChIInChI=1S/C19H23F3N6/c20-19(21,22)14-5-8-23-17(24-14)27-10-6-18(7-11-27)12-13(18)16-26-25-15-4-2-1-3-9-28(15)16/h5,8,13H,1-4,6-7,9-12H2/t13-/m0/s1
InChIKeyJYBXJLSXRPEKGI-ZDUSSCGKSA-N
XLogP3.59
TPSA59.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.43
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-6-[4-(trifluoromethyl)pyrimidin-2-yl]-6-azaspiro[2.5]octan-2-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
The IUPAC name of 3-[(2R)-6-[4-(trifluoromethyl)pyrimidin-2-yl]-6-azaspiro[2.5]octan-2-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine (CID 95618207) is 3-[(2R)-6-[4-(trifluoromethyl)pyrimidin-2-yl]-6-azaspiro[2.5]octan-2-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine.
What is the SMILES notation for 3-[(2R)-6-[4-(trifluoromethyl)pyrimidin-2-yl]-6-azaspiro[2.5]octan-2-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
The canonical SMILES for 3-[(2R)-6-[4-(trifluoromethyl)pyrimidin-2-yl]-6-azaspiro[2.5]octan-2-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine is FC(F)(F)c1ccnc(N2CCC3(CC2)C[C@H]3c2nnc3n2CCCCC3)n1.
What is the InChIKey of 3-[(2R)-6-[4-(trifluoromethyl)pyrimidin-2-yl]-6-azaspiro[2.5]octan-2-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
The InChIKey is JYBXJLSXRPEKGI-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H23F3N6/c20-19(21,22)14-5-8-23-17(24-14)27-10-6-18(7-11-27)12-13(18)16-26-25-15-4-2-1-3-9-28(15)16/h5,8,13H,1-4,6-7,9-12H2/t13-/m0/s1.
What are the key properties of 3-[(2R)-6-[4-(trifluoromethyl)pyrimidin-2-yl]-6-azaspiro[2.5]octan-2-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
3-[(2R)-6-[4-(trifluoromethyl)pyrimidin-2-yl]-6-azaspiro[2.5]octan-2-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine has a molecular weight of 392.43 g/mol, XLogP of 3.59, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R)-6-[4-(trifluoromethyl)pyrimidin-2-yl]-6-azaspiro[2.5]octan-2-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine is sourced from PubChem (CID 95618207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).