4-(6-azaspiro[2.5]octan-6-yl)-2-oxo-6-(2,2,2-trifluoro-1-hydroxyethyl)-1H-1,7-naphthyridine-3-carbonitrile

C18H17F3N4O2 — CID 138518523

IUPAC4-(6-azaspiro[2.5]octan-6-yl)-2-oxo-6-(2,2,2-trifluoro-1-hydroxyethyl)-1H-1,7-naphthyridine-3-carbonitrile
SMILESN#Cc1c(N2CCC3(CC2)CC3)c2cc(C(O)C(F)(F)F)ncc2[nH]c1=O
InChIInChI=1S/C18H17F3N4O2/c19-18(20,21)15(26)12-7-10-13(9-23-12)24-16(27)11(8-22)14(10)25-5-3-17(1-2-17)4-6-25/h7,9,15,26H,1-6H2,(H,24,27)
InChIKeyAHFOCYBALPUIJB-UHFFFAOYSA-N
MW378.35 g/mol
LogP2.77
Rot. Bonds2

About 4-(6-azaspiro[2.5]octan-6-yl)-2-oxo-6-(2,2,2-trifluoro-1-hydroxyethyl)-1H-1,7-naphthyridine-3-carbonitrile

4-(6-azaspiro[2.5]octan-6-yl)-2-oxo-6-(2,2,2-trifluoro-1-hydroxyethyl)-1H-1,7-naphthyridine-3-carbonitrile (PubChem CID 138518523) has the molecular formula C18H17F3N4O2 and a molecular weight of 378.35 g/mol. Its IUPAC name is 4-(6-azaspiro[2.5]octan-6-yl)-2-oxo-6-(2,2,2-trifluoro-1-hydroxyethyl)-1H-1,7-naphthyridine-3-carbonitrile.

Molecular Properties

Compound Name4-(6-azaspiro[2.5]octan-6-yl)-2-oxo-6-(2,2,2-trifluoro-1-hydroxyethyl)-1H-1,7-naphthyridine-3-carbonitrile
PubChem CID138518523
Molecular FormulaC18H17F3N4O2
Molecular Weight378.35 g/mol
Exact Mass378.13
IUPAC Name4-(6-azaspiro[2.5]octan-6-yl)-2-oxo-6-(2,2,2-trifluoro-1-hydroxyethyl)-1H-1,7-naphthyridine-3-carbonitrile
SMILESN#Cc1c(N2CCC3(CC2)CC3)c2cc(C(O)C(F)(F)F)ncc2[nH]c1=O
InChIInChI=1S/C18H17F3N4O2/c19-18(20,21)15(26)12-7-10-13(9-23-12)24-16(27)11(8-22)14(10)25-5-3-17(1-2-17)4-6-25/h7,9,15,26H,1-6H2,(H,24,27)
InChIKeyAHFOCYBALPUIJB-UHFFFAOYSA-N
XLogP2.77
TPSA93.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.35
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(6-azaspiro[2.5]octan-6-yl)-2-oxo-6-(2,2,2-trifluoro-1-hydroxyethyl)-1H-1,7-naphthyridine-3-carbonitrile?
The IUPAC name of 4-(6-azaspiro[2.5]octan-6-yl)-2-oxo-6-(2,2,2-trifluoro-1-hydroxyethyl)-1H-1,7-naphthyridine-3-carbonitrile (CID 138518523) is 4-(6-azaspiro[2.5]octan-6-yl)-2-oxo-6-(2,2,2-trifluoro-1-hydroxyethyl)-1H-1,7-naphthyridine-3-carbonitrile.
What is the SMILES notation for 4-(6-azaspiro[2.5]octan-6-yl)-2-oxo-6-(2,2,2-trifluoro-1-hydroxyethyl)-1H-1,7-naphthyridine-3-carbonitrile?
The canonical SMILES for 4-(6-azaspiro[2.5]octan-6-yl)-2-oxo-6-(2,2,2-trifluoro-1-hydroxyethyl)-1H-1,7-naphthyridine-3-carbonitrile is N#Cc1c(N2CCC3(CC2)CC3)c2cc(C(O)C(F)(F)F)ncc2[nH]c1=O.
What is the InChIKey of 4-(6-azaspiro[2.5]octan-6-yl)-2-oxo-6-(2,2,2-trifluoro-1-hydroxyethyl)-1H-1,7-naphthyridine-3-carbonitrile?
The InChIKey is AHFOCYBALPUIJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N4O2/c19-18(20,21)15(26)12-7-10-13(9-23-12)24-16(27)11(8-22)14(10)25-5-3-17(1-2-17)4-6-25/h7,9,15,26H,1-6H2,(H,24,27).
What are the key properties of 4-(6-azaspiro[2.5]octan-6-yl)-2-oxo-6-(2,2,2-trifluoro-1-hydroxyethyl)-1H-1,7-naphthyridine-3-carbonitrile?
4-(6-azaspiro[2.5]octan-6-yl)-2-oxo-6-(2,2,2-trifluoro-1-hydroxyethyl)-1H-1,7-naphthyridine-3-carbonitrile has a molecular weight of 378.35 g/mol, XLogP of 2.77, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-azaspiro[2.5]octan-6-yl)-2-oxo-6-(2,2,2-trifluoro-1-hydroxyethyl)-1H-1,7-naphthyridine-3-carbonitrile is sourced from PubChem (CID 138518523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).