2-aminopyridine-3-carbaldehyde;5,5-difluoro-9-(1,8-naphthyridin-2-yl)nonan-2-one;5,5-difluoroundecane-2,10-dione;ethanol;methane

C37H54F4N4O5 — CID 167652613

IUPAC2-aminopyridine-3-carbaldehyde;5,5-difluoro-9-(1,8-naphthyridin-2-yl)nonan-2-one;5,5-difluoroundecane-2,10-dione;ethanol;methane
SMILESC.CC(=O)CCC(F)(F)CCCCc1ccc2cccnc2n1.CC(=O)CCCCC(F)(F)CCC(C)=O.CCO.Nc1ncccc1C=O
InChIInChI=1S/C17H20F2N2O.C11H18F2O2.C6H6N2O.C2H6O.CH4/c1-13(22)9-11-17(18,19)10-3-2-6-15-8-7-14-5-4-12-20-16(14)21-15;1-9(14)5-3-4-7-11(12,13)8-6-10(2)15;7-6-5(4-9)2-1-3-8-6;1-2-3;/h4-5,7-8,12H,2-3,6,9-11H2,1H3;3-8H2,1-2H3;1-4H,(H2,7,8);3H,2H2,1H3;1H4
InChIKeyQUEVEWVAJVGSHJ-UHFFFAOYSA-N
MW710.85 g/mol
LogP8.60
Rot. Bonds17

About 2-aminopyridine-3-carbaldehyde;5,5-difluoro-9-(1,8-naphthyridin-2-yl)nonan-2-one;5,5-difluoroundecane-2,10-dione;ethanol;methane

2-aminopyridine-3-carbaldehyde;5,5-difluoro-9-(1,8-naphthyridin-2-yl)nonan-2-one;5,5-difluoroundecane-2,10-dione;ethanol;methane (PubChem CID 167652613) has the molecular formula C37H54F4N4O5 and a molecular weight of 710.85 g/mol. Its IUPAC name is 2-aminopyridine-3-carbaldehyde;5,5-difluoro-9-(1,8-naphthyridin-2-yl)nonan-2-one;5,5-difluoroundecane-2,10-dione;ethanol;methane.

Molecular Properties

Compound Name2-aminopyridine-3-carbaldehyde;5,5-difluoro-9-(1,8-naphthyridin-2-yl)nonan-2-one;5,5-difluoroundecane-2,10-dione;ethanol;methane
PubChem CID167652613
Molecular FormulaC37H54F4N4O5
Molecular Weight710.85 g/mol
Exact Mass710.40
IUPAC Name2-aminopyridine-3-carbaldehyde;5,5-difluoro-9-(1,8-naphthyridin-2-yl)nonan-2-one;5,5-difluoroundecane-2,10-dione;ethanol;methane
SMILESC.CC(=O)CCC(F)(F)CCCCc1ccc2cccnc2n1.CC(=O)CCCCC(F)(F)CCC(C)=O.CCO.Nc1ncccc1C=O
InChIInChI=1S/C17H20F2N2O.C11H18F2O2.C6H6N2O.C2H6O.CH4/c1-13(22)9-11-17(18,19)10-3-2-6-15-8-7-14-5-4-12-20-16(14)21-15;1-9(14)5-3-4-7-11(12,13)8-6-10(2)15;7-6-5(4-9)2-1-3-8-6;1-2-3;/h4-5,7-8,12H,2-3,6,9-11H2,1H3;3-8H2,1-2H3;1-4H,(H2,7,8);3H,2H2,1H3;1H4
InChIKeyQUEVEWVAJVGSHJ-UHFFFAOYSA-N
XLogP8.60
TPSA153.20 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.85
LogP ≤ 58.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

7-amino-6-methyl-N-[(1R)-1-pyrimidin-2-ylethyl]-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-1,8-naphthyridine-3-carboxamide
CID 156830217
Ketone, methyl 2-methyl-1,8-naphthyridin-3-yl
CID 145780
N-(pyridin-2-ylmethyl)-2-(trifluoromethyl)-1,8-naphthyridine-3-carboxamide
CID 3391691
2-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]-1,8-naphthyridine-3-carboxamide
CID 4047715
N-(pyridin-4-ylmethyl)-2-(trifluoromethyl)-1,8-naphthyridine-3-carboxamide
CID 4199798
N-methoxy-N-methyl-2-(trifluoromethyl)-1,8-naphthyridine-3-carboxamide
CID 4246738
2-(trifluoromethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]-1,8-naphthyridine-3-carboxamide
CID 4560416
N,N-dimethyl-2-(trifluoromethyl)-1,8-naphthyridine-3-carboxamide
CID 3656339
N-phenyl-2-(trifluoromethyl)-1,8-naphthyridine-3-carboxamide
CID 4394332
(2-methyl-8,9-dihydro-6H-pyrido[4,3-b][1,8]naphthyridin-7-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanone
CID 24732756
1-[2'-Fluoro-5'-(7-trifluoromethyl[1,8]naphthyridin-4-yl)biphenyl-3-yl]ethanone
CID 10179747
2-[2-Fluoro-5-[7-(trifluoromethyl)-1,8-naphthyridin-4-yl]phenyl]pyridine-3-carboxamide
CID 10295140

Frequently Asked Questions

What is the IUPAC name of 2-aminopyridine-3-carbaldehyde;5,5-difluoro-9-(1,8-naphthyridin-2-yl)nonan-2-one;5,5-difluoroundecane-2,10-dione;ethanol;methane?
The IUPAC name of 2-aminopyridine-3-carbaldehyde;5,5-difluoro-9-(1,8-naphthyridin-2-yl)nonan-2-one;5,5-difluoroundecane-2,10-dione;ethanol;methane (CID 167652613) is 2-aminopyridine-3-carbaldehyde;5,5-difluoro-9-(1,8-naphthyridin-2-yl)nonan-2-one;5,5-difluoroundecane-2,10-dione;ethanol;methane.
What is the SMILES notation for 2-aminopyridine-3-carbaldehyde;5,5-difluoro-9-(1,8-naphthyridin-2-yl)nonan-2-one;5,5-difluoroundecane-2,10-dione;ethanol;methane?
The canonical SMILES for 2-aminopyridine-3-carbaldehyde;5,5-difluoro-9-(1,8-naphthyridin-2-yl)nonan-2-one;5,5-difluoroundecane-2,10-dione;ethanol;methane is C.CC(=O)CCC(F)(F)CCCCc1ccc2cccnc2n1.CC(=O)CCCCC(F)(F)CCC(C)=O.CCO.Nc1ncccc1C=O.
What is the InChIKey of 2-aminopyridine-3-carbaldehyde;5,5-difluoro-9-(1,8-naphthyridin-2-yl)nonan-2-one;5,5-difluoroundecane-2,10-dione;ethanol;methane?
The InChIKey is QUEVEWVAJVGSHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F2N2O.C11H18F2O2.C6H6N2O.C2H6O.CH4/c1-13(22)9-11-17(18,19)10-3-2-6-15-8-7-14-5-4-12-20-16(14)21-15;1-9(14)5-3-4-7-11(12,13)8-6-10(2)15;7-6-5(4-9)2-1-3-8-6;1-2-3;/h4-5,7-8,12H,2-3,6,9-11H2,1H3;3-8H2,1-2H3;1-4H,(H2,7,8);3H,2H2,1H3;1H4.
What are the key properties of 2-aminopyridine-3-carbaldehyde;5,5-difluoro-9-(1,8-naphthyridin-2-yl)nonan-2-one;5,5-difluoroundecane-2,10-dione;ethanol;methane?
2-aminopyridine-3-carbaldehyde;5,5-difluoro-9-(1,8-naphthyridin-2-yl)nonan-2-one;5,5-difluoroundecane-2,10-dione;ethanol;methane has a molecular weight of 710.85 g/mol, XLogP of 8.60, 17 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminopyridine-3-carbaldehyde;5,5-difluoro-9-(1,8-naphthyridin-2-yl)nonan-2-one;5,5-difluoroundecane-2,10-dione;ethanol;methane is sourced from PubChem (CID 167652613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).