2,6-difluoro-N-(5-formyl-1H-pyrazol-4-yl)cyclohepta-2,4,6-triene-1-carboxamide;N-(fluoromethyl)ethanamine;fluorophosphane;N-methylbutan-2-amine

C20H32F4N5O2P — CID 143263412

IUPAC2,6-difluoro-N-(5-formyl-1H-pyrazol-4-yl)cyclohepta-2,4,6-triene-1-carboxamide;N-(fluoromethyl)ethanamine;fluorophosphane;N-methylbutan-2-amine
SMILESCCC(C)NC.CCNCF.FP.O=Cc1[nH]ncc1NC(=O)C1C=C(F)C=CC=C1F
InChIInChI=1S/C12H9F2N3O2.C5H13N.C3H8FN.FH2P/c13-7-2-1-3-9(14)8(4-7)12(19)16-10-5-15-17-11(10)6-18;1-4-5(2)6-3;1-2-5-3-4;1-2/h1-6,8H,(H,15,17)(H,16,19);5-6H,4H2,1-3H3;5H,2-3H2,1H3;2H2
InChIKeyAZXDKIOMEGCLPX-UHFFFAOYSA-N
MW481.48 g/mol
LogP4.33
Rot. Bonds7

About 2,6-difluoro-N-(5-formyl-1H-pyrazol-4-yl)cyclohepta-2,4,6-triene-1-carboxamide;N-(fluoromethyl)ethanamine;fluorophosphane;N-methylbutan-2-amine

2,6-difluoro-N-(5-formyl-1H-pyrazol-4-yl)cyclohepta-2,4,6-triene-1-carboxamide;N-(fluoromethyl)ethanamine;fluorophosphane;N-methylbutan-2-amine (PubChem CID 143263412) has the molecular formula C20H32F4N5O2P and a molecular weight of 481.48 g/mol. Its IUPAC name is 2,6-difluoro-N-(5-formyl-1H-pyrazol-4-yl)cyclohepta-2,4,6-triene-1-carboxamide;N-(fluoromethyl)ethanamine;fluorophosphane;N-methylbutan-2-amine.

Molecular Properties

Compound Name2,6-difluoro-N-(5-formyl-1H-pyrazol-4-yl)cyclohepta-2,4,6-triene-1-carboxamide;N-(fluoromethyl)ethanamine;fluorophosphane;N-methylbutan-2-amine
PubChem CID143263412
Molecular FormulaC20H32F4N5O2P
Molecular Weight481.48 g/mol
Exact Mass481.22
IUPAC Name2,6-difluoro-N-(5-formyl-1H-pyrazol-4-yl)cyclohepta-2,4,6-triene-1-carboxamide;N-(fluoromethyl)ethanamine;fluorophosphane;N-methylbutan-2-amine
SMILESCCC(C)NC.CCNCF.FP.O=Cc1[nH]ncc1NC(=O)C1C=C(F)C=CC=C1F
InChIInChI=1S/C12H9F2N3O2.C5H13N.C3H8FN.FH2P/c13-7-2-1-3-9(14)8(4-7)12(19)16-10-5-15-17-11(10)6-18;1-4-5(2)6-3;1-2-5-3-4;1-2/h1-6,8H,(H,15,17)(H,16,19);5-6H,4H2,1-3H3;5H,2-3H2,1H3;2H2
InChIKeyAZXDKIOMEGCLPX-UHFFFAOYSA-N
XLogP4.33
TPSA98.91 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.48
LogP ≤ 54.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-N-(5-formyl-1H-pyrazol-4-yl)cyclohepta-2,4,6-triene-1-carboxamide;N-(fluoromethyl)ethanamine;fluorophosphane;N-methylbutan-2-amine?
The IUPAC name of 2,6-difluoro-N-(5-formyl-1H-pyrazol-4-yl)cyclohepta-2,4,6-triene-1-carboxamide;N-(fluoromethyl)ethanamine;fluorophosphane;N-methylbutan-2-amine (CID 143263412) is 2,6-difluoro-N-(5-formyl-1H-pyrazol-4-yl)cyclohepta-2,4,6-triene-1-carboxamide;N-(fluoromethyl)ethanamine;fluorophosphane;N-methylbutan-2-amine.
What is the SMILES notation for 2,6-difluoro-N-(5-formyl-1H-pyrazol-4-yl)cyclohepta-2,4,6-triene-1-carboxamide;N-(fluoromethyl)ethanamine;fluorophosphane;N-methylbutan-2-amine?
The canonical SMILES for 2,6-difluoro-N-(5-formyl-1H-pyrazol-4-yl)cyclohepta-2,4,6-triene-1-carboxamide;N-(fluoromethyl)ethanamine;fluorophosphane;N-methylbutan-2-amine is CCC(C)NC.CCNCF.FP.O=Cc1[nH]ncc1NC(=O)C1C=C(F)C=CC=C1F.
What is the InChIKey of 2,6-difluoro-N-(5-formyl-1H-pyrazol-4-yl)cyclohepta-2,4,6-triene-1-carboxamide;N-(fluoromethyl)ethanamine;fluorophosphane;N-methylbutan-2-amine?
The InChIKey is AZXDKIOMEGCLPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F2N3O2.C5H13N.C3H8FN.FH2P/c13-7-2-1-3-9(14)8(4-7)12(19)16-10-5-15-17-11(10)6-18;1-4-5(2)6-3;1-2-5-3-4;1-2/h1-6,8H,(H,15,17)(H,16,19);5-6H,4H2,1-3H3;5H,2-3H2,1H3;2H2.
What are the key properties of 2,6-difluoro-N-(5-formyl-1H-pyrazol-4-yl)cyclohepta-2,4,6-triene-1-carboxamide;N-(fluoromethyl)ethanamine;fluorophosphane;N-methylbutan-2-amine?
2,6-difluoro-N-(5-formyl-1H-pyrazol-4-yl)cyclohepta-2,4,6-triene-1-carboxamide;N-(fluoromethyl)ethanamine;fluorophosphane;N-methylbutan-2-amine has a molecular weight of 481.48 g/mol, XLogP of 4.33, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-N-(5-formyl-1H-pyrazol-4-yl)cyclohepta-2,4,6-triene-1-carboxamide;N-(fluoromethyl)ethanamine;fluorophosphane;N-methylbutan-2-amine is sourced from PubChem (CID 143263412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).