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

C36H50F4N4O5 — CID 158282640

IUPAC2-aminopyridine-3-carbaldehyde;5,5-difluoro-9-(1,8-naphthyridin-2-yl)nonan-2-one;5,5-difluoroundecane-2,10-dione;ethanol
SMILESCC(=O)CCC(F)(F)CCCCc1ccc2cccnc2n1.CC(=O)CCCCC(F)(F)CCC(C)=O.CCO.Nc1ncccc1C=O
InChIInChI=1S/C17H20F2N2O.C11H18F2O2.C6H6N2O.C2H6O/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
InChIKeyGKJYIQPSHSXHQP-UHFFFAOYSA-N
MW694.81 g/mol
LogP7.96
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

2-aminopyridine-3-carbaldehyde;5,5-difluoro-9-(1,8-naphthyridin-2-yl)nonan-2-one;5,5-difluoroundecane-2,10-dione;ethanol (PubChem CID 158282640) has the molecular formula C36H50F4N4O5 and a molecular weight of 694.81 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.

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
PubChem CID158282640
Molecular FormulaC36H50F4N4O5
Molecular Weight694.81 g/mol
Exact Mass694.37
IUPAC Name2-aminopyridine-3-carbaldehyde;5,5-difluoro-9-(1,8-naphthyridin-2-yl)nonan-2-one;5,5-difluoroundecane-2,10-dione;ethanol
SMILESCC(=O)CCC(F)(F)CCCCc1ccc2cccnc2n1.CC(=O)CCCCC(F)(F)CCC(C)=O.CCO.Nc1ncccc1C=O
InChIInChI=1S/C17H20F2N2O.C11H18F2O2.C6H6N2O.C2H6O/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
InChIKeyGKJYIQPSHSXHQP-UHFFFAOYSA-N
XLogP7.96
TPSA153.20 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.81
LogP ≤ 57.96
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

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
2-(Trifluoromethyl)-1,8-naphthyridine-3-carboxamide
CID 17984229

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?
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 (CID 158282640) is 2-aminopyridine-3-carbaldehyde;5,5-difluoro-9-(1,8-naphthyridin-2-yl)nonan-2-one;5,5-difluoroundecane-2,10-dione;ethanol.
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?
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 is 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?
The InChIKey is GKJYIQPSHSXHQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F2N2O.C11H18F2O2.C6H6N2O.C2H6O/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.
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?
2-aminopyridine-3-carbaldehyde;5,5-difluoro-9-(1,8-naphthyridin-2-yl)nonan-2-one;5,5-difluoroundecane-2,10-dione;ethanol has a molecular weight of 694.81 g/mol, XLogP of 7.96, 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 is sourced from PubChem (CID 158282640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).