N-(4,4-difluoro-3-methyl-1-bicyclo[3.3.1]nonanyl)-2-(3-formamido-2-oxo-1-pyridinyl)acetamide;N-[6-(ethylamino)-5,6-dioxohexan-2-yl]-3-methylimidazole-4-carboxamide

C31H43F2N7O6 — CID 166455258

IUPACN-(4,4-difluoro-3-methyl-1-bicyclo[3.3.1]nonanyl)-2-(3-formamido-2-oxo-1-pyridinyl)acetamide;N-[6-(ethylamino)-5,6-dioxohexan-2-yl]-3-methylimidazole-4-carboxamide
SMILESCC1CC2(NC(=O)Cn3cccc(NC=O)c3=O)CCCC(C2)C1(F)F.CCNC(=O)C(=O)CCC(C)NC(=O)c1cncn1C
InChIInChI=1S/C18H23F2N3O3.C13H20N4O3/c1-12-8-17(6-2-4-13(9-17)18(12,19)20)22-15(25)10-23-7-3-5-14(16(23)26)21-11-24;1-4-15-13(20)11(18)6-5-9(2)16-12(19)10-7-14-8-17(10)3/h3,5,7,11-13H,2,4,6,8-10H2,1H3,(H,21,24)(H,22,25);7-9H,4-6H2,1-3H3,(H,15,20)(H,16,19)
InChIKeyFEGYBRXSGGHQEV-UHFFFAOYSA-N
MW647.72 g/mol
LogP2.16
Rot. Bonds12

About N-(4,4-difluoro-3-methyl-1-bicyclo[3.3.1]nonanyl)-2-(3-formamido-2-oxo-1-pyridinyl)acetamide;N-[6-(ethylamino)-5,6-dioxohexan-2-yl]-3-methylimidazole-4-carboxamide

N-(4,4-difluoro-3-methyl-1-bicyclo[3.3.1]nonanyl)-2-(3-formamido-2-oxo-1-pyridinyl)acetamide;N-[6-(ethylamino)-5,6-dioxohexan-2-yl]-3-methylimidazole-4-carboxamide (PubChem CID 166455258) has the molecular formula C31H43F2N7O6 and a molecular weight of 647.72 g/mol. Its IUPAC name is N-(4,4-difluoro-3-methyl-1-bicyclo[3.3.1]nonanyl)-2-(3-formamido-2-oxo-1-pyridinyl)acetamide;N-[6-(ethylamino)-5,6-dioxohexan-2-yl]-3-methylimidazole-4-carboxamide.

Molecular Properties

Compound NameN-(4,4-difluoro-3-methyl-1-bicyclo[3.3.1]nonanyl)-2-(3-formamido-2-oxo-1-pyridinyl)acetamide;N-[6-(ethylamino)-5,6-dioxohexan-2-yl]-3-methylimidazole-4-carboxamide
PubChem CID166455258
Molecular FormulaC31H43F2N7O6
Molecular Weight647.72 g/mol
Exact Mass647.32
IUPAC NameN-(4,4-difluoro-3-methyl-1-bicyclo[3.3.1]nonanyl)-2-(3-formamido-2-oxo-1-pyridinyl)acetamide;N-[6-(ethylamino)-5,6-dioxohexan-2-yl]-3-methylimidazole-4-carboxamide
SMILESCC1CC2(NC(=O)Cn3cccc(NC=O)c3=O)CCCC(C2)C1(F)F.CCNC(=O)C(=O)CCC(C)NC(=O)c1cncn1C
InChIInChI=1S/C18H23F2N3O3.C13H20N4O3/c1-12-8-17(6-2-4-13(9-17)18(12,19)20)22-15(25)10-23-7-3-5-14(16(23)26)21-11-24;1-4-15-13(20)11(18)6-5-9(2)16-12(19)10-7-14-8-17(10)3/h3,5,7,11-13H,2,4,6,8-10H2,1H3,(H,21,24)(H,22,25);7-9H,4-6H2,1-3H3,(H,15,20)(H,16,19)
InChIKeyFEGYBRXSGGHQEV-UHFFFAOYSA-N
XLogP2.16
TPSA173.29 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500647.72
LogP ≤ 52.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze N-(4,4-difluoro-3-methyl-1-bicyclo[3.3.1]nonanyl)-2-(3-formamido-2-oxo-1-pyridinyl)acetamide;N-[6-(ethylamino)-5,6-dioxohexan-2-yl]-3-methylimidazole-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(4,4-difluoro-3-methyl-1-bicyclo[3.3.1]nonanyl)-2-(3-formamido-2-oxo-1-pyridinyl)acetamide;N-[6-(ethylamino)-5,6-dioxohexan-2-yl]-3-methylimidazole-4-carboxamide?
The IUPAC name of N-(4,4-difluoro-3-methyl-1-bicyclo[3.3.1]nonanyl)-2-(3-formamido-2-oxo-1-pyridinyl)acetamide;N-[6-(ethylamino)-5,6-dioxohexan-2-yl]-3-methylimidazole-4-carboxamide (CID 166455258) is N-(4,4-difluoro-3-methyl-1-bicyclo[3.3.1]nonanyl)-2-(3-formamido-2-oxo-1-pyridinyl)acetamide;N-[6-(ethylamino)-5,6-dioxohexan-2-yl]-3-methylimidazole-4-carboxamide.
What is the SMILES notation for N-(4,4-difluoro-3-methyl-1-bicyclo[3.3.1]nonanyl)-2-(3-formamido-2-oxo-1-pyridinyl)acetamide;N-[6-(ethylamino)-5,6-dioxohexan-2-yl]-3-methylimidazole-4-carboxamide?
The canonical SMILES for N-(4,4-difluoro-3-methyl-1-bicyclo[3.3.1]nonanyl)-2-(3-formamido-2-oxo-1-pyridinyl)acetamide;N-[6-(ethylamino)-5,6-dioxohexan-2-yl]-3-methylimidazole-4-carboxamide is CC1CC2(NC(=O)Cn3cccc(NC=O)c3=O)CCCC(C2)C1(F)F.CCNC(=O)C(=O)CCC(C)NC(=O)c1cncn1C.
What is the InChIKey of N-(4,4-difluoro-3-methyl-1-bicyclo[3.3.1]nonanyl)-2-(3-formamido-2-oxo-1-pyridinyl)acetamide;N-[6-(ethylamino)-5,6-dioxohexan-2-yl]-3-methylimidazole-4-carboxamide?
The InChIKey is FEGYBRXSGGHQEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F2N3O3.C13H20N4O3/c1-12-8-17(6-2-4-13(9-17)18(12,19)20)22-15(25)10-23-7-3-5-14(16(23)26)21-11-24;1-4-15-13(20)11(18)6-5-9(2)16-12(19)10-7-14-8-17(10)3/h3,5,7,11-13H,2,4,6,8-10H2,1H3,(H,21,24)(H,22,25);7-9H,4-6H2,1-3H3,(H,15,20)(H,16,19).
What are the key properties of N-(4,4-difluoro-3-methyl-1-bicyclo[3.3.1]nonanyl)-2-(3-formamido-2-oxo-1-pyridinyl)acetamide;N-[6-(ethylamino)-5,6-dioxohexan-2-yl]-3-methylimidazole-4-carboxamide?
N-(4,4-difluoro-3-methyl-1-bicyclo[3.3.1]nonanyl)-2-(3-formamido-2-oxo-1-pyridinyl)acetamide;N-[6-(ethylamino)-5,6-dioxohexan-2-yl]-3-methylimidazole-4-carboxamide has a molecular weight of 647.72 g/mol, XLogP of 2.16, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,4-difluoro-3-methyl-1-bicyclo[3.3.1]nonanyl)-2-(3-formamido-2-oxo-1-pyridinyl)acetamide;N-[6-(ethylamino)-5,6-dioxohexan-2-yl]-3-methylimidazole-4-carboxamide is sourced from PubChem (CID 166455258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).