4-N-[2-[3-[[amino(dimethylamino)methylidene]amino]propyl]-4-methyl-3-oxopentylidene]-2-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]furan-2,4-dicarboxamide

C25H33F2N7O5 — CID 169106257

IUPAC4-N-[2-[3-[[amino(dimethylamino)methylidene]amino]propyl]-4-methyl-3-oxopentylidene]-2-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]furan-2,4-dicarboxamide
SMILESCC(C)C(=O)C(/C=N/C(=O)c1coc(C(=O)NCC(=O)N2CC(F)(F)C[C@H]2C#N)c1)CCC/N=C(\N)N(C)C
InChIInChI=1S/C25H33F2N7O5/c1-15(2)21(36)16(6-5-7-30-24(29)33(3)4)11-31-22(37)17-8-19(39-13-17)23(38)32-12-20(35)34-14-25(26,27)9-18(34)10-28/h8,11,13,15-16,18H,5-7,9,12,14H2,1-4H3,(H2,29,30)(H,32,38)/b31-11+/t16?,18-/m0/s1
InChIKeyPUDIUZJPOWVQNZ-YOPFBCNYSA-N
MW549.58 g/mol
LogP1.48
Rot. Bonds11

About 4-N-[2-[3-[[amino(dimethylamino)methylidene]amino]propyl]-4-methyl-3-oxopentylidene]-2-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]furan-2,4-dicarboxamide

4-N-[2-[3-[[amino(dimethylamino)methylidene]amino]propyl]-4-methyl-3-oxopentylidene]-2-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]furan-2,4-dicarboxamide (PubChem CID 169106257) has the molecular formula C25H33F2N7O5 and a molecular weight of 549.58 g/mol. Its IUPAC name is 4-N-[2-[3-[[amino(dimethylamino)methylidene]amino]propyl]-4-methyl-3-oxopentylidene]-2-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]furan-2,4-dicarboxamide.

Molecular Properties

Compound Name4-N-[2-[3-[[amino(dimethylamino)methylidene]amino]propyl]-4-methyl-3-oxopentylidene]-2-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]furan-2,4-dicarboxamide
PubChem CID169106257
Molecular FormulaC25H33F2N7O5
Molecular Weight549.58 g/mol
Exact Mass549.25
IUPAC Name4-N-[2-[3-[[amino(dimethylamino)methylidene]amino]propyl]-4-methyl-3-oxopentylidene]-2-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]furan-2,4-dicarboxamide
SMILESCC(C)C(=O)C(/C=N/C(=O)c1coc(C(=O)NCC(=O)N2CC(F)(F)C[C@H]2C#N)c1)CCC/N=C(\N)N(C)C
InChIInChI=1S/C25H33F2N7O5/c1-15(2)21(36)16(6-5-7-30-24(29)33(3)4)11-31-22(37)17-8-19(39-13-17)23(38)32-12-20(35)34-14-25(26,27)9-18(34)10-28/h8,11,13,15-16,18H,5-7,9,12,14H2,1-4H3,(H2,29,30)(H,32,38)/b31-11+/t16?,18-/m0/s1
InChIKeyPUDIUZJPOWVQNZ-YOPFBCNYSA-N
XLogP1.48
TPSA174.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.58
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-N-[2-[3-[[amino(dimethylamino)methylidene]amino]propyl]-4-methyl-3-oxopentylidene]-2-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]furan-2,4-dicarboxamide?
The IUPAC name of 4-N-[2-[3-[[amino(dimethylamino)methylidene]amino]propyl]-4-methyl-3-oxopentylidene]-2-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]furan-2,4-dicarboxamide (CID 169106257) is 4-N-[2-[3-[[amino(dimethylamino)methylidene]amino]propyl]-4-methyl-3-oxopentylidene]-2-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]furan-2,4-dicarboxamide.
What is the SMILES notation for 4-N-[2-[3-[[amino(dimethylamino)methylidene]amino]propyl]-4-methyl-3-oxopentylidene]-2-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]furan-2,4-dicarboxamide?
The canonical SMILES for 4-N-[2-[3-[[amino(dimethylamino)methylidene]amino]propyl]-4-methyl-3-oxopentylidene]-2-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]furan-2,4-dicarboxamide is CC(C)C(=O)C(/C=N/C(=O)c1coc(C(=O)NCC(=O)N2CC(F)(F)C[C@H]2C#N)c1)CCC/N=C(\N)N(C)C.
What is the InChIKey of 4-N-[2-[3-[[amino(dimethylamino)methylidene]amino]propyl]-4-methyl-3-oxopentylidene]-2-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]furan-2,4-dicarboxamide?
The InChIKey is PUDIUZJPOWVQNZ-YOPFBCNYSA-N. The full InChI is InChI=1S/C25H33F2N7O5/c1-15(2)21(36)16(6-5-7-30-24(29)33(3)4)11-31-22(37)17-8-19(39-13-17)23(38)32-12-20(35)34-14-25(26,27)9-18(34)10-28/h8,11,13,15-16,18H,5-7,9,12,14H2,1-4H3,(H2,29,30)(H,32,38)/b31-11+/t16?,18-/m0/s1.
What are the key properties of 4-N-[2-[3-[[amino(dimethylamino)methylidene]amino]propyl]-4-methyl-3-oxopentylidene]-2-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]furan-2,4-dicarboxamide?
4-N-[2-[3-[[amino(dimethylamino)methylidene]amino]propyl]-4-methyl-3-oxopentylidene]-2-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]furan-2,4-dicarboxamide has a molecular weight of 549.58 g/mol, XLogP of 1.48, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[2-[3-[[amino(dimethylamino)methylidene]amino]propyl]-4-methyl-3-oxopentylidene]-2-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]furan-2,4-dicarboxamide is sourced from PubChem (CID 169106257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).