ethane;N-[5-[5-[(2E,4E,6Z)-5-ethylocta-2,4,6-trien-2-yl]-1H-imidazol-2-yl]-1H-pyrazol-4-yl]-2,6-difluorobenzamide

C25H29F2N5O — CID 142984019

IUPACethane;N-[5-[5-[(2E,4E,6Z)-5-ethylocta-2,4,6-trien-2-yl]-1H-imidazol-2-yl]-1H-pyrazol-4-yl]-2,6-difluorobenzamide
SMILESC/C=C\C(=C\C=C(/C)c1cnc(-c2[nH]ncc2NC(=O)c2c(F)cccc2F)[nH]1)CC.CC
InChIInChI=1S/C23H23F2N5O.C2H6/c1-4-7-15(5-2)11-10-14(3)18-12-26-22(28-18)21-19(13-27-30-21)29-23(31)20-16(24)8-6-9-17(20)25;1-2/h4,6-13H,5H2,1-3H3,(H,26,28)(H,27,30)(H,29,31);1-2H3/b7-4-,14-10+,15-11+;
InChIKeyKXBNROPKHCSHFA-NMCCRGKZSA-N
MW453.54 g/mol
LogP6.67
Rot. Bonds7

About ethane;N-[5-[5-[(2E,4E,6Z)-5-ethylocta-2,4,6-trien-2-yl]-1H-imidazol-2-yl]-1H-pyrazol-4-yl]-2,6-difluorobenzamide

ethane;N-[5-[5-[(2E,4E,6Z)-5-ethylocta-2,4,6-trien-2-yl]-1H-imidazol-2-yl]-1H-pyrazol-4-yl]-2,6-difluorobenzamide (PubChem CID 142984019) has the molecular formula C25H29F2N5O and a molecular weight of 453.54 g/mol. Its IUPAC name is ethane;N-[5-[5-[(2E,4E,6Z)-5-ethylocta-2,4,6-trien-2-yl]-1H-imidazol-2-yl]-1H-pyrazol-4-yl]-2,6-difluorobenzamide.

Molecular Properties

Compound Nameethane;N-[5-[5-[(2E,4E,6Z)-5-ethylocta-2,4,6-trien-2-yl]-1H-imidazol-2-yl]-1H-pyrazol-4-yl]-2,6-difluorobenzamide
PubChem CID142984019
Molecular FormulaC25H29F2N5O
Molecular Weight453.54 g/mol
Exact Mass453.23
IUPAC Nameethane;N-[5-[5-[(2E,4E,6Z)-5-ethylocta-2,4,6-trien-2-yl]-1H-imidazol-2-yl]-1H-pyrazol-4-yl]-2,6-difluorobenzamide
SMILESC/C=C\C(=C\C=C(/C)c1cnc(-c2[nH]ncc2NC(=O)c2c(F)cccc2F)[nH]1)CC.CC
InChIInChI=1S/C23H23F2N5O.C2H6/c1-4-7-15(5-2)11-10-14(3)18-12-26-22(28-18)21-19(13-27-30-21)29-23(31)20-16(24)8-6-9-17(20)25;1-2/h4,6-13H,5H2,1-3H3,(H,26,28)(H,27,30)(H,29,31);1-2H3/b7-4-,14-10+,15-11+;
InChIKeyKXBNROPKHCSHFA-NMCCRGKZSA-N
XLogP6.67
TPSA86.46 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.54
LogP ≤ 56.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethane;N-[5-[5-[(2E,4E,6Z)-5-ethylocta-2,4,6-trien-2-yl]-1H-imidazol-2-yl]-1H-pyrazol-4-yl]-2,6-difluorobenzamide with MolForge

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Related Compounds

2,6-difluoro-N-[5-[5-(4-fluoro-4-methylcyclohexa-1,5-dien-1-yl)-1H-imidazol-2-yl]-1H-pyrazol-4-yl]benzamide
CID 163612659
2,6-difluoro-N-[5-(4-iodophenyl)-1H-pyrazol-4-yl]benzamide
CID 66770779
ethyl 4-[(2,6-difluorobenzoyl)amino]-1H-pyrazole-5-carboxylate
CID 59733474
4-[(2,6-difluorobenzoyl)amino]-N-(4-fluorophenyl)-1H-pyrazole-5-carboxamide
CID 24864079
4-[(2,6-difluorobenzoyl)amino]-N-(2-propylpentyl)-1H-pyrazole-5-carboxamide
CID 70304735
4-[(2,6-difluorobenzoyl)amino]-N-(piperidin-4-ylmethyl)-1H-pyrazole-5-carboxamide
CID 59733368
2,6-difluoro-N-(5-formyl-1H-pyrazol-4-yl)benzamide;2-methylbutane;N-methylmethanamine;propan-1-amine
CID 143263503
2-fluoro-N-(5-formyl-1H-pyrazol-4-yl)-6-hydroxybenzamide
CID 142995031
ethane;(E)-2-fluorobut-2-ene;2-fluoro-N-(5-formyl-1H-pyrazol-4-yl)-6-hydroxybenzamide;prop-2-en-1-amine
CID 142995030
4-[(2,6-difluorobenzoyl)amino]-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-1H-pyrazole-5-carboxamide
CID 59733467
4-[(2,6-difluorobenzoyl)amino]-N-(1-phenylethyl)-1H-pyrazole-5-carboxamide
CID 59733435
4-[(2,6-difluorobenzoyl)amino]-N-[(2E,4Z)-3-fluoro-2-(fluoromethyl)octa-2,4,7-trienyl]-1H-pyrazole-5-carboxamide;ethane
CID 143263702

Frequently Asked Questions

What is the IUPAC name of ethane;N-[5-[5-[(2E,4E,6Z)-5-ethylocta-2,4,6-trien-2-yl]-1H-imidazol-2-yl]-1H-pyrazol-4-yl]-2,6-difluorobenzamide?
The IUPAC name of ethane;N-[5-[5-[(2E,4E,6Z)-5-ethylocta-2,4,6-trien-2-yl]-1H-imidazol-2-yl]-1H-pyrazol-4-yl]-2,6-difluorobenzamide (CID 142984019) is ethane;N-[5-[5-[(2E,4E,6Z)-5-ethylocta-2,4,6-trien-2-yl]-1H-imidazol-2-yl]-1H-pyrazol-4-yl]-2,6-difluorobenzamide.
What is the SMILES notation for ethane;N-[5-[5-[(2E,4E,6Z)-5-ethylocta-2,4,6-trien-2-yl]-1H-imidazol-2-yl]-1H-pyrazol-4-yl]-2,6-difluorobenzamide?
The canonical SMILES for ethane;N-[5-[5-[(2E,4E,6Z)-5-ethylocta-2,4,6-trien-2-yl]-1H-imidazol-2-yl]-1H-pyrazol-4-yl]-2,6-difluorobenzamide is C/C=C\C(=C\C=C(/C)c1cnc(-c2[nH]ncc2NC(=O)c2c(F)cccc2F)[nH]1)CC.CC.
What is the InChIKey of ethane;N-[5-[5-[(2E,4E,6Z)-5-ethylocta-2,4,6-trien-2-yl]-1H-imidazol-2-yl]-1H-pyrazol-4-yl]-2,6-difluorobenzamide?
The InChIKey is KXBNROPKHCSHFA-NMCCRGKZSA-N. The full InChI is InChI=1S/C23H23F2N5O.C2H6/c1-4-7-15(5-2)11-10-14(3)18-12-26-22(28-18)21-19(13-27-30-21)29-23(31)20-16(24)8-6-9-17(20)25;1-2/h4,6-13H,5H2,1-3H3,(H,26,28)(H,27,30)(H,29,31);1-2H3/b7-4-,14-10+,15-11+;.
What are the key properties of ethane;N-[5-[5-[(2E,4E,6Z)-5-ethylocta-2,4,6-trien-2-yl]-1H-imidazol-2-yl]-1H-pyrazol-4-yl]-2,6-difluorobenzamide?
ethane;N-[5-[5-[(2E,4E,6Z)-5-ethylocta-2,4,6-trien-2-yl]-1H-imidazol-2-yl]-1H-pyrazol-4-yl]-2,6-difluorobenzamide has a molecular weight of 453.54 g/mol, XLogP of 6.67, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-[5-[5-[(2E,4E,6Z)-5-ethylocta-2,4,6-trien-2-yl]-1H-imidazol-2-yl]-1H-pyrazol-4-yl]-2,6-difluorobenzamide is sourced from PubChem (CID 142984019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).