2,6-difluorobenzamide;methyl 3-[3-[[3-[(dimethylamino)methyl]-2,7-naphthyridin-1-yl]methyl]phenyl]propanoate

C29H30F2N4O3 — CID 177030423

IUPAC2,6-difluorobenzamide;methyl 3-[3-[[3-[(dimethylamino)methyl]-2,7-naphthyridin-1-yl]methyl]phenyl]propanoate
SMILESCOC(=O)CCc1cccc(Cc2nc(CN(C)C)cc3ccncc23)c1.NC(=O)c1c(F)cccc1F
InChIInChI=1S/C22H25N3O2.C7H5F2NO/c1-25(2)15-19-13-18-9-10-23-14-20(18)21(24-19)12-17-6-4-5-16(11-17)7-8-22(26)27-3;8-4-2-1-3-5(9)6(4)7(10)11/h4-6,9-11,13-14H,7-8,12,15H2,1-3H3;1-3H,(H2,10,11)
InChIKeyGNTFCAUPUXCXTD-UHFFFAOYSA-N
MW520.58 g/mol
LogP4.45
Rot. Bonds8

About 2,6-difluorobenzamide;methyl 3-[3-[[3-[(dimethylamino)methyl]-2,7-naphthyridin-1-yl]methyl]phenyl]propanoate

2,6-difluorobenzamide;methyl 3-[3-[[3-[(dimethylamino)methyl]-2,7-naphthyridin-1-yl]methyl]phenyl]propanoate (PubChem CID 177030423) has the molecular formula C29H30F2N4O3 and a molecular weight of 520.58 g/mol. Its IUPAC name is 2,6-difluorobenzamide;methyl 3-[3-[[3-[(dimethylamino)methyl]-2,7-naphthyridin-1-yl]methyl]phenyl]propanoate.

Molecular Properties

Compound Name2,6-difluorobenzamide;methyl 3-[3-[[3-[(dimethylamino)methyl]-2,7-naphthyridin-1-yl]methyl]phenyl]propanoate
PubChem CID177030423
Molecular FormulaC29H30F2N4O3
Molecular Weight520.58 g/mol
Exact Mass520.23
IUPAC Name2,6-difluorobenzamide;methyl 3-[3-[[3-[(dimethylamino)methyl]-2,7-naphthyridin-1-yl]methyl]phenyl]propanoate
SMILESCOC(=O)CCc1cccc(Cc2nc(CN(C)C)cc3ccncc23)c1.NC(=O)c1c(F)cccc1F
InChIInChI=1S/C22H25N3O2.C7H5F2NO/c1-25(2)15-19-13-18-9-10-23-14-20(18)21(24-19)12-17-6-4-5-16(11-17)7-8-22(26)27-3;8-4-2-1-3-5(9)6(4)7(10)11/h4-6,9-11,13-14H,7-8,12,15H2,1-3H3;1-3H,(H2,10,11)
InChIKeyGNTFCAUPUXCXTD-UHFFFAOYSA-N
XLogP4.45
TPSA98.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.58
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2,6-difluorobenzamide;ethane;methyl 3-[3-[[3-[(E)-but-1-enyl]-6-[(dimethylamino)methyl]-4-[(Z)-prop-1-enyl]-2-pyridinyl]methyl]phenyl]propanoate
CID 177029734
[1-[[3-(3-methoxybut-3-enyl)phenyl]methyl]-2,7-naphthyridin-3-yl]methanol
CID 177150375
methyl 3-[3-[[5-[(dimethylamino)methyl]isoquinolin-1-yl]methyl]phenyl]propanoate
CID 177029762
ethane;methyl 3-[3-[[5-[(dimethylamino)methyl]isoquinolin-1-yl]methyl]phenyl]propanoate
CID 177030242
methyl 3-[3-[[6-(piperidin-1-ylmethyl)isoquinolin-8-yl]methyl]phenyl]propanoate
CID 177029777
(111C)methyl 3-pyridin-3-ylpropanoate
CID 11816043
methyl 3-(5H-pyrido[4,3-b]indol-8-yl)propanoate
CID 116985874
(2,3,5,6-tetrafluorophenyl) 3-pyridin-3-ylpropanoate
CID 166148966
N-[[3-(aminomethyl)phenyl]methyl]-3-fluoro-N-methylpyridine-4-carboxamide
CID 64949261
methyl 3-(8-aminonaphthalen-2-yl)propanoate
CID 167495420
2-[[2,6-difluoro-4-(trifluoromethyl)benzoyl]amino]-3-[3-[[6-[(dimethylamino)methyl]isoquinolin-8-yl]methyl]phenyl]propanoic acid
CID 177029983
methyl 3-pyridin-4-ylpropanoate
CID 3704115

Frequently Asked Questions

What is the IUPAC name of 2,6-difluorobenzamide;methyl 3-[3-[[3-[(dimethylamino)methyl]-2,7-naphthyridin-1-yl]methyl]phenyl]propanoate?
The IUPAC name of 2,6-difluorobenzamide;methyl 3-[3-[[3-[(dimethylamino)methyl]-2,7-naphthyridin-1-yl]methyl]phenyl]propanoate (CID 177030423) is 2,6-difluorobenzamide;methyl 3-[3-[[3-[(dimethylamino)methyl]-2,7-naphthyridin-1-yl]methyl]phenyl]propanoate.
What is the SMILES notation for 2,6-difluorobenzamide;methyl 3-[3-[[3-[(dimethylamino)methyl]-2,7-naphthyridin-1-yl]methyl]phenyl]propanoate?
The canonical SMILES for 2,6-difluorobenzamide;methyl 3-[3-[[3-[(dimethylamino)methyl]-2,7-naphthyridin-1-yl]methyl]phenyl]propanoate is COC(=O)CCc1cccc(Cc2nc(CN(C)C)cc3ccncc23)c1.NC(=O)c1c(F)cccc1F.
What is the InChIKey of 2,6-difluorobenzamide;methyl 3-[3-[[3-[(dimethylamino)methyl]-2,7-naphthyridin-1-yl]methyl]phenyl]propanoate?
The InChIKey is GNTFCAUPUXCXTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O2.C7H5F2NO/c1-25(2)15-19-13-18-9-10-23-14-20(18)21(24-19)12-17-6-4-5-16(11-17)7-8-22(26)27-3;8-4-2-1-3-5(9)6(4)7(10)11/h4-6,9-11,13-14H,7-8,12,15H2,1-3H3;1-3H,(H2,10,11).
What are the key properties of 2,6-difluorobenzamide;methyl 3-[3-[[3-[(dimethylamino)methyl]-2,7-naphthyridin-1-yl]methyl]phenyl]propanoate?
2,6-difluorobenzamide;methyl 3-[3-[[3-[(dimethylamino)methyl]-2,7-naphthyridin-1-yl]methyl]phenyl]propanoate has a molecular weight of 520.58 g/mol, XLogP of 4.45, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluorobenzamide;methyl 3-[3-[[3-[(dimethylamino)methyl]-2,7-naphthyridin-1-yl]methyl]phenyl]propanoate is sourced from PubChem (CID 177030423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).