N-(2,2-dimethylpropyl)-6-[3-[[(E)-C-ethenyl-N-hydroxycarbonimidoyl]carbamoyl]-6-fluoro-7-methylcyclohepta-1,3,6-trien-1-yl]pyridine-3-carboxamide

C23H27FN4O3 — CID 143369197

IUPACN-(2,2-dimethylpropyl)-6-[3-[[(E)-C-ethenyl-N-hydroxycarbonimidoyl]carbamoyl]-6-fluoro-7-methylcyclohepta-1,3,6-trien-1-yl]pyridine-3-carboxamide
SMILESC=C/C(=N\O)NC(=O)C1=CCC(F)=C(C)C(c2ccc(C(=O)NCC(C)(C)C)cn2)=C1
InChIInChI=1S/C23H27FN4O3/c1-6-20(28-31)27-22(30)15-7-9-18(24)14(2)17(11-15)19-10-8-16(12-25-19)21(29)26-13-23(3,4)5/h6-8,10-12,31H,1,9,13H2,2-5H3,(H,26,29)(H,27,28,30)
InChIKeyFJCDDJVQMLKTFH-UHFFFAOYSA-N
MW426.49 g/mol
LogP3.90
Rot. Bonds5

About N-(2,2-dimethylpropyl)-6-[3-[[(E)-C-ethenyl-N-hydroxycarbonimidoyl]carbamoyl]-6-fluoro-7-methylcyclohepta-1,3,6-trien-1-yl]pyridine-3-carboxamide

N-(2,2-dimethylpropyl)-6-[3-[[(E)-C-ethenyl-N-hydroxycarbonimidoyl]carbamoyl]-6-fluoro-7-methylcyclohepta-1,3,6-trien-1-yl]pyridine-3-carboxamide (PubChem CID 143369197) has the molecular formula C23H27FN4O3 and a molecular weight of 426.49 g/mol. Its IUPAC name is N-(2,2-dimethylpropyl)-6-[3-[[(E)-C-ethenyl-N-hydroxycarbonimidoyl]carbamoyl]-6-fluoro-7-methylcyclohepta-1,3,6-trien-1-yl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-(2,2-dimethylpropyl)-6-[3-[[(E)-C-ethenyl-N-hydroxycarbonimidoyl]carbamoyl]-6-fluoro-7-methylcyclohepta-1,3,6-trien-1-yl]pyridine-3-carboxamide
PubChem CID143369197
Molecular FormulaC23H27FN4O3
Molecular Weight426.49 g/mol
Exact Mass426.21
IUPAC NameN-(2,2-dimethylpropyl)-6-[3-[[(E)-C-ethenyl-N-hydroxycarbonimidoyl]carbamoyl]-6-fluoro-7-methylcyclohepta-1,3,6-trien-1-yl]pyridine-3-carboxamide
SMILESC=C/C(=N\O)NC(=O)C1=CCC(F)=C(C)C(c2ccc(C(=O)NCC(C)(C)C)cn2)=C1
InChIInChI=1S/C23H27FN4O3/c1-6-20(28-31)27-22(30)15-7-9-18(24)14(2)17(11-15)19-10-8-16(12-25-19)21(29)26-13-23(3,4)5/h6-8,10-12,31H,1,9,13H2,2-5H3,(H,26,29)(H,27,28,30)
InChIKeyFJCDDJVQMLKTFH-UHFFFAOYSA-N
XLogP3.90
TPSA103.68 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.49
LogP ≤ 53.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2,2-dimethylpropyl)-6-[3-[[(E)-C-ethenyl-N-hydroxycarbonimidoyl]carbamoyl]-6-fluoro-7-methylcyclohepta-1,3,6-trien-1-yl]pyridine-3-carboxamide?
The IUPAC name of N-(2,2-dimethylpropyl)-6-[3-[[(E)-C-ethenyl-N-hydroxycarbonimidoyl]carbamoyl]-6-fluoro-7-methylcyclohepta-1,3,6-trien-1-yl]pyridine-3-carboxamide (CID 143369197) is N-(2,2-dimethylpropyl)-6-[3-[[(E)-C-ethenyl-N-hydroxycarbonimidoyl]carbamoyl]-6-fluoro-7-methylcyclohepta-1,3,6-trien-1-yl]pyridine-3-carboxamide.
What is the SMILES notation for N-(2,2-dimethylpropyl)-6-[3-[[(E)-C-ethenyl-N-hydroxycarbonimidoyl]carbamoyl]-6-fluoro-7-methylcyclohepta-1,3,6-trien-1-yl]pyridine-3-carboxamide?
The canonical SMILES for N-(2,2-dimethylpropyl)-6-[3-[[(E)-C-ethenyl-N-hydroxycarbonimidoyl]carbamoyl]-6-fluoro-7-methylcyclohepta-1,3,6-trien-1-yl]pyridine-3-carboxamide is C=C/C(=N\O)NC(=O)C1=CCC(F)=C(C)C(c2ccc(C(=O)NCC(C)(C)C)cn2)=C1.
What is the InChIKey of N-(2,2-dimethylpropyl)-6-[3-[[(E)-C-ethenyl-N-hydroxycarbonimidoyl]carbamoyl]-6-fluoro-7-methylcyclohepta-1,3,6-trien-1-yl]pyridine-3-carboxamide?
The InChIKey is FJCDDJVQMLKTFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN4O3/c1-6-20(28-31)27-22(30)15-7-9-18(24)14(2)17(11-15)19-10-8-16(12-25-19)21(29)26-13-23(3,4)5/h6-8,10-12,31H,1,9,13H2,2-5H3,(H,26,29)(H,27,28,30).
What are the key properties of N-(2,2-dimethylpropyl)-6-[3-[[(E)-C-ethenyl-N-hydroxycarbonimidoyl]carbamoyl]-6-fluoro-7-methylcyclohepta-1,3,6-trien-1-yl]pyridine-3-carboxamide?
N-(2,2-dimethylpropyl)-6-[3-[[(E)-C-ethenyl-N-hydroxycarbonimidoyl]carbamoyl]-6-fluoro-7-methylcyclohepta-1,3,6-trien-1-yl]pyridine-3-carboxamide has a molecular weight of 426.49 g/mol, XLogP of 3.90, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-dimethylpropyl)-6-[3-[[(E)-C-ethenyl-N-hydroxycarbonimidoyl]carbamoyl]-6-fluoro-7-methylcyclohepta-1,3,6-trien-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 143369197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).