3-[6-[[1-[(3Z,5E)-6-amino-5-methoxyhexa-1,3,5-trien-2-yl]cyclobutyl]amino]pyridazin-3-yl]-4-fluorobenzamide

C22H24FN5O2 — CID 88899648

IUPAC3-[6-[[1-[(3Z,5E)-6-amino-5-methoxyhexa-1,3,5-trien-2-yl]cyclobutyl]amino]pyridazin-3-yl]-4-fluorobenzamide
SMILESC=C(/C=C\C(=C/N)OC)C1(Nc2ccc(-c3cc(C(N)=O)ccc3F)nn2)CCC1
InChIInChI=1S/C22H24FN5O2/c1-14(4-6-16(13-24)30-2)22(10-3-11-22)26-20-9-8-19(27-28-20)17-12-15(21(25)29)5-7-18(17)23/h4-9,12-13H,1,3,10-11,24H2,2H3,(H2,25,29)(H,26,28)/b6-4-,16-13+
InChIKeyJSRHPOGZSPXUQK-UEWGSTKPSA-N
MW409.47 g/mol
LogP3.28
Rot. Bonds8

About 3-[6-[[1-[(3Z,5E)-6-amino-5-methoxyhexa-1,3,5-trien-2-yl]cyclobutyl]amino]pyridazin-3-yl]-4-fluorobenzamide

3-[6-[[1-[(3Z,5E)-6-amino-5-methoxyhexa-1,3,5-trien-2-yl]cyclobutyl]amino]pyridazin-3-yl]-4-fluorobenzamide (PubChem CID 88899648) has the molecular formula C22H24FN5O2 and a molecular weight of 409.47 g/mol. Its IUPAC name is 3-[6-[[1-[(3Z,5E)-6-amino-5-methoxyhexa-1,3,5-trien-2-yl]cyclobutyl]amino]pyridazin-3-yl]-4-fluorobenzamide.

Molecular Properties

Compound Name3-[6-[[1-[(3Z,5E)-6-amino-5-methoxyhexa-1,3,5-trien-2-yl]cyclobutyl]amino]pyridazin-3-yl]-4-fluorobenzamide
PubChem CID88899648
Molecular FormulaC22H24FN5O2
Molecular Weight409.47 g/mol
Exact Mass409.19
IUPAC Name3-[6-[[1-[(3Z,5E)-6-amino-5-methoxyhexa-1,3,5-trien-2-yl]cyclobutyl]amino]pyridazin-3-yl]-4-fluorobenzamide
SMILESC=C(/C=C\C(=C/N)OC)C1(Nc2ccc(-c3cc(C(N)=O)ccc3F)nn2)CCC1
InChIInChI=1S/C22H24FN5O2/c1-14(4-6-16(13-24)30-2)22(10-3-11-22)26-20-9-8-19(27-28-20)17-12-15(21(25)29)5-7-18(17)23/h4-9,12-13H,1,3,10-11,24H2,2H3,(H2,25,29)(H,26,28)/b6-4-,16-13+
InChIKeyJSRHPOGZSPXUQK-UEWGSTKPSA-N
XLogP3.28
TPSA116.15 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.47
LogP ≤ 53.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

3-[6-[[1-[(3E,5Z)-6-amino-3-fluorohexa-1,3,5-trien-2-yl]cyclobutyl]amino]pyridazin-3-yl]-4-fluorobenzonitrile
CID 88899780
3-[6-[(2-cyano-1-pyridin-2-ylcyclobutyl)amino]pyridazin-3-yl]-4-fluorobenzamide
CID 67452929
4-fluoro-3-[6-[2-(6-oxo-2,5-dihydro-1H-pyridin-2-yl)propan-2-ylamino]pyridazin-3-yl]benzamide
CID 118498063
3-[6-[1-[6-(difluoromethoxy)-2-pyridinyl]propan-2-ylamino]pyridazin-3-yl]-4-fluorobenzamide
CID 123512575
3-[3-(tert-butylamino)-1,2,4-triazin-6-yl]-4-fluorobenzamide
CID 54591005
methyl 2-(5-carbamoyl-2-fluoroanilino)propanoate
CID 66172503
methyl 6-(5-carbamoyl-2-fluoroanilino)pyridine-3-carboxylate
CID 171913696
4-fluoro-3-(3-methylbutan-2-ylamino)benzamide
CID 43701145
1-[[6-(2,5-difluorophenyl)pyridazin-3-yl]amino]propan-2-one
CID 116972104
4-fluoro-3-[6-[[3-fluoro-1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyridazin-3-yl]benzoic acid
CID 67453651
3-(1,1-difluoropropan-2-ylamino)-4-fluorobenzamide
CID 102868551
4-[(1E,3Z)-1-amino-5-(2-methylpropoxy)hexa-1,3,5-trien-2-yl]oxy-3-(2-methoxy-3-pyridinyl)benzamide
CID 88571824

Frequently Asked Questions

What is the IUPAC name of 3-[6-[[1-[(3Z,5E)-6-amino-5-methoxyhexa-1,3,5-trien-2-yl]cyclobutyl]amino]pyridazin-3-yl]-4-fluorobenzamide?
The IUPAC name of 3-[6-[[1-[(3Z,5E)-6-amino-5-methoxyhexa-1,3,5-trien-2-yl]cyclobutyl]amino]pyridazin-3-yl]-4-fluorobenzamide (CID 88899648) is 3-[6-[[1-[(3Z,5E)-6-amino-5-methoxyhexa-1,3,5-trien-2-yl]cyclobutyl]amino]pyridazin-3-yl]-4-fluorobenzamide.
What is the SMILES notation for 3-[6-[[1-[(3Z,5E)-6-amino-5-methoxyhexa-1,3,5-trien-2-yl]cyclobutyl]amino]pyridazin-3-yl]-4-fluorobenzamide?
The canonical SMILES for 3-[6-[[1-[(3Z,5E)-6-amino-5-methoxyhexa-1,3,5-trien-2-yl]cyclobutyl]amino]pyridazin-3-yl]-4-fluorobenzamide is C=C(/C=C\C(=C/N)OC)C1(Nc2ccc(-c3cc(C(N)=O)ccc3F)nn2)CCC1.
What is the InChIKey of 3-[6-[[1-[(3Z,5E)-6-amino-5-methoxyhexa-1,3,5-trien-2-yl]cyclobutyl]amino]pyridazin-3-yl]-4-fluorobenzamide?
The InChIKey is JSRHPOGZSPXUQK-UEWGSTKPSA-N. The full InChI is InChI=1S/C22H24FN5O2/c1-14(4-6-16(13-24)30-2)22(10-3-11-22)26-20-9-8-19(27-28-20)17-12-15(21(25)29)5-7-18(17)23/h4-9,12-13H,1,3,10-11,24H2,2H3,(H2,25,29)(H,26,28)/b6-4-,16-13+.
What are the key properties of 3-[6-[[1-[(3Z,5E)-6-amino-5-methoxyhexa-1,3,5-trien-2-yl]cyclobutyl]amino]pyridazin-3-yl]-4-fluorobenzamide?
3-[6-[[1-[(3Z,5E)-6-amino-5-methoxyhexa-1,3,5-trien-2-yl]cyclobutyl]amino]pyridazin-3-yl]-4-fluorobenzamide has a molecular weight of 409.47 g/mol, XLogP of 3.28, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[[1-[(3Z,5E)-6-amino-5-methoxyhexa-1,3,5-trien-2-yl]cyclobutyl]amino]pyridazin-3-yl]-4-fluorobenzamide is sourced from PubChem (CID 88899648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).