ethane;2-fluoro-N-[3-[(2Z,4E,6E)-5-fluoro-4,7-dimethyl-6-propanoylnona-2,4,6-trien-3-yl]-1-methyl-2-oxo-1,6-naphthyridin-7-yl]cyclopropane-1-carboxamide

C29H37F2N3O3 — CID 171556410

IUPACethane;2-fluoro-N-[3-[(2Z,4E,6E)-5-fluoro-4,7-dimethyl-6-propanoylnona-2,4,6-trien-3-yl]-1-methyl-2-oxo-1,6-naphthyridin-7-yl]cyclopropane-1-carboxamide
SMILESC/C=C(C(\C)=C(F)/C(C(=O)CC)=C(\C)CC)/c1cc2cnc(NC(=O)C3CC3F)cc2n(C)c1=O.CC
InChIInChI=1S/C27H31F2N3O3.C2H6/c1-7-14(4)24(22(33)9-3)25(29)15(5)17(8-2)18-10-16-13-30-23(12-21(16)32(6)27(18)35)31-26(34)19-11-20(19)28;1-2/h8,10,12-13,19-20H,7,9,11H2,1-6H3,(H,30,31,34);1-2H3/b17-8+,24-14+,25-15+;
InChIKeyYFOAHSWGKGOMDM-XEWAAFBXSA-N
MW513.63 g/mol
LogP6.61
Rot. Bonds8

About ethane;2-fluoro-N-[3-[(2Z,4E,6E)-5-fluoro-4,7-dimethyl-6-propanoylnona-2,4,6-trien-3-yl]-1-methyl-2-oxo-1,6-naphthyridin-7-yl]cyclopropane-1-carboxamide

ethane;2-fluoro-N-[3-[(2Z,4E,6E)-5-fluoro-4,7-dimethyl-6-propanoylnona-2,4,6-trien-3-yl]-1-methyl-2-oxo-1,6-naphthyridin-7-yl]cyclopropane-1-carboxamide (PubChem CID 171556410) has the molecular formula C29H37F2N3O3 and a molecular weight of 513.63 g/mol. Its IUPAC name is ethane;2-fluoro-N-[3-[(2Z,4E,6E)-5-fluoro-4,7-dimethyl-6-propanoylnona-2,4,6-trien-3-yl]-1-methyl-2-oxo-1,6-naphthyridin-7-yl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Nameethane;2-fluoro-N-[3-[(2Z,4E,6E)-5-fluoro-4,7-dimethyl-6-propanoylnona-2,4,6-trien-3-yl]-1-methyl-2-oxo-1,6-naphthyridin-7-yl]cyclopropane-1-carboxamide
PubChem CID171556410
Molecular FormulaC29H37F2N3O3
Molecular Weight513.63 g/mol
Exact Mass513.28
IUPAC Nameethane;2-fluoro-N-[3-[(2Z,4E,6E)-5-fluoro-4,7-dimethyl-6-propanoylnona-2,4,6-trien-3-yl]-1-methyl-2-oxo-1,6-naphthyridin-7-yl]cyclopropane-1-carboxamide
SMILESC/C=C(C(\C)=C(F)/C(C(=O)CC)=C(\C)CC)/c1cc2cnc(NC(=O)C3CC3F)cc2n(C)c1=O.CC
InChIInChI=1S/C27H31F2N3O3.C2H6/c1-7-14(4)24(22(33)9-3)25(29)15(5)17(8-2)18-10-16-13-30-23(12-21(16)32(6)27(18)35)31-26(34)19-11-20(19)28;1-2/h8,10,12-13,19-20H,7,9,11H2,1-6H3,(H,30,31,34);1-2H3/b17-8+,24-14+,25-15+;
InChIKeyYFOAHSWGKGOMDM-XEWAAFBXSA-N
XLogP6.61
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.63
LogP ≤ 56.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;2-fluoro-N-[3-[(2Z,4E,6E)-5-fluoro-4,7-dimethyl-6-propanoylnona-2,4,6-trien-3-yl]-1-methyl-2-oxo-1,6-naphthyridin-7-yl]cyclopropane-1-carboxamide?
The IUPAC name of ethane;2-fluoro-N-[3-[(2Z,4E,6E)-5-fluoro-4,7-dimethyl-6-propanoylnona-2,4,6-trien-3-yl]-1-methyl-2-oxo-1,6-naphthyridin-7-yl]cyclopropane-1-carboxamide (CID 171556410) is ethane;2-fluoro-N-[3-[(2Z,4E,6E)-5-fluoro-4,7-dimethyl-6-propanoylnona-2,4,6-trien-3-yl]-1-methyl-2-oxo-1,6-naphthyridin-7-yl]cyclopropane-1-carboxamide.
What is the SMILES notation for ethane;2-fluoro-N-[3-[(2Z,4E,6E)-5-fluoro-4,7-dimethyl-6-propanoylnona-2,4,6-trien-3-yl]-1-methyl-2-oxo-1,6-naphthyridin-7-yl]cyclopropane-1-carboxamide?
The canonical SMILES for ethane;2-fluoro-N-[3-[(2Z,4E,6E)-5-fluoro-4,7-dimethyl-6-propanoylnona-2,4,6-trien-3-yl]-1-methyl-2-oxo-1,6-naphthyridin-7-yl]cyclopropane-1-carboxamide is C/C=C(C(\C)=C(F)/C(C(=O)CC)=C(\C)CC)/c1cc2cnc(NC(=O)C3CC3F)cc2n(C)c1=O.CC.
What is the InChIKey of ethane;2-fluoro-N-[3-[(2Z,4E,6E)-5-fluoro-4,7-dimethyl-6-propanoylnona-2,4,6-trien-3-yl]-1-methyl-2-oxo-1,6-naphthyridin-7-yl]cyclopropane-1-carboxamide?
The InChIKey is YFOAHSWGKGOMDM-XEWAAFBXSA-N. The full InChI is InChI=1S/C27H31F2N3O3.C2H6/c1-7-14(4)24(22(33)9-3)25(29)15(5)17(8-2)18-10-16-13-30-23(12-21(16)32(6)27(18)35)31-26(34)19-11-20(19)28;1-2/h8,10,12-13,19-20H,7,9,11H2,1-6H3,(H,30,31,34);1-2H3/b17-8+,24-14+,25-15+;.
What are the key properties of ethane;2-fluoro-N-[3-[(2Z,4E,6E)-5-fluoro-4,7-dimethyl-6-propanoylnona-2,4,6-trien-3-yl]-1-methyl-2-oxo-1,6-naphthyridin-7-yl]cyclopropane-1-carboxamide?
ethane;2-fluoro-N-[3-[(2Z,4E,6E)-5-fluoro-4,7-dimethyl-6-propanoylnona-2,4,6-trien-3-yl]-1-methyl-2-oxo-1,6-naphthyridin-7-yl]cyclopropane-1-carboxamide has a molecular weight of 513.63 g/mol, XLogP of 6.61, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-fluoro-N-[3-[(2Z,4E,6E)-5-fluoro-4,7-dimethyl-6-propanoylnona-2,4,6-trien-3-yl]-1-methyl-2-oxo-1,6-naphthyridin-7-yl]cyclopropane-1-carboxamide is sourced from PubChem (CID 171556410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).