3-[6-[[2-(4-fluorophenyl)-2-methylpropyl]amino]-4-methylpyridazin-3-yl]benzamide;N-[2-(4-fluorophenyl)-2-methylpropyl]-6-(3-isocyanophenyl)-5-methylpyridazin-3-amine

C44H44F2N8O — CID 160815357

IUPAC3-[6-[[2-(4-fluorophenyl)-2-methylpropyl]amino]-4-methylpyridazin-3-yl]benzamide;N-[2-(4-fluorophenyl)-2-methylpropyl]-6-(3-isocyanophenyl)-5-methylpyridazin-3-amine
SMILESCc1cc(NCC(C)(C)c2ccc(F)cc2)nnc1-c1cccc(C(N)=O)c1.[C-]#[N+]c1cccc(-c2nnc(NCC(C)(C)c3ccc(F)cc3)cc2C)c1
InChIInChI=1S/C22H23FN4O.C22H21FN4/c1-14-11-19(25-13-22(2,3)17-7-9-18(23)10-8-17)26-27-20(14)15-5-4-6-16(12-15)21(24)28;1-15-12-20(25-14-22(2,3)17-8-10-18(23)11-9-17)26-27-21(15)16-6-5-7-19(13-16)24-4/h4-12H,13H2,1-3H3,(H2,24,28)(H,25,26);5-13H,14H2,1-3H3,(H,25,26)
InChIKeySEVHCJRPWYNRTA-UHFFFAOYSA-N
MW738.89 g/mol
LogP9.61
Rot. Bonds11

About 3-[6-[[2-(4-fluorophenyl)-2-methylpropyl]amino]-4-methylpyridazin-3-yl]benzamide;N-[2-(4-fluorophenyl)-2-methylpropyl]-6-(3-isocyanophenyl)-5-methylpyridazin-3-amine

3-[6-[[2-(4-fluorophenyl)-2-methylpropyl]amino]-4-methylpyridazin-3-yl]benzamide;N-[2-(4-fluorophenyl)-2-methylpropyl]-6-(3-isocyanophenyl)-5-methylpyridazin-3-amine (PubChem CID 160815357) has the molecular formula C44H44F2N8O and a molecular weight of 738.89 g/mol. Its IUPAC name is 3-[6-[[2-(4-fluorophenyl)-2-methylpropyl]amino]-4-methylpyridazin-3-yl]benzamide;N-[2-(4-fluorophenyl)-2-methylpropyl]-6-(3-isocyanophenyl)-5-methylpyridazin-3-amine.

Molecular Properties

Compound Name3-[6-[[2-(4-fluorophenyl)-2-methylpropyl]amino]-4-methylpyridazin-3-yl]benzamide;N-[2-(4-fluorophenyl)-2-methylpropyl]-6-(3-isocyanophenyl)-5-methylpyridazin-3-amine
PubChem CID160815357
Molecular FormulaC44H44F2N8O
Molecular Weight738.89 g/mol
Exact Mass738.36
IUPAC Name3-[6-[[2-(4-fluorophenyl)-2-methylpropyl]amino]-4-methylpyridazin-3-yl]benzamide;N-[2-(4-fluorophenyl)-2-methylpropyl]-6-(3-isocyanophenyl)-5-methylpyridazin-3-amine
SMILESCc1cc(NCC(C)(C)c2ccc(F)cc2)nnc1-c1cccc(C(N)=O)c1.[C-]#[N+]c1cccc(-c2nnc(NCC(C)(C)c3ccc(F)cc3)cc2C)c1
InChIInChI=1S/C22H23FN4O.C22H21FN4/c1-14-11-19(25-13-22(2,3)17-7-9-18(23)10-8-17)26-27-20(14)15-5-4-6-16(12-15)21(24)28;1-15-12-20(25-14-22(2,3)17-8-10-18(23)11-9-17)26-27-21(15)16-6-5-7-19(13-16)24-4/h4-12H,13H2,1-3H3,(H2,24,28)(H,25,26);5-13H,14H2,1-3H3,(H,25,26)
InChIKeySEVHCJRPWYNRTA-UHFFFAOYSA-N
XLogP9.61
TPSA123.07 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.89
LogP ≤ 59.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[6-[[2-(4-fluorophenyl)-2-methylpropyl]amino]-4-methylpyridazin-3-yl]benzamide;N-[2-(4-fluorophenyl)-2-methylpropyl]-6-(3-isocyanophenyl)-5-methylpyridazin-3-amine with MolForge

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Related Compounds

N-[2-(4-fluorophenyl)-2-methylpropyl]-6-(3-isocyanophenyl)pyridazin-3-amine
CID 140812284
6-[[2-(4-fluorophenyl)-2-methylpropyl]amino]pyridazine-4-carboxamide
CID 174677203
3-[6-[[2-(4-fluorophenyl)-2-methylpropyl]amino]pyridazin-3-yl]-N-[2-[3-[6-[[2-(4-fluorophenyl)-2-methylpropyl]amino]pyridazin-3-yl]-N-formylanilino]ethyl]benzamide
CID 118498113
4-[2-[[2-(4-fluorophenyl)-2-methylpropyl]amino]pyrimidin-5-yl]benzamide
CID 54591637
6-(3-fluorophenyl)-5-methyl-N-propylpyridazin-3-amine
CID 114872900
3-[3-[[2-(4-fluorophenyl)-2-methylpropanoyl]amino]-1,2,4-thiadiazol-5-yl]benzamide
CID 122599573
2-fluoro-5-[6-[[2-(4-fluorophenyl)-2-methylpropyl]amino]pyridazin-3-yl]benzonitrile
CID 67452272
3-(5-ethyl-3-methyl-2-pyridinyl)benzamide
CID 143772061
3-[6-[2-(3-fluorophenyl)propylamino]pyridazin-3-yl]benzamide
CID 139324046
3-[6-[[2-(4-fluorophenyl)acetyl]amino]-3-pyridinyl]benzamide
CID 54591948
6-chloro-N-[2-(4-fluorophenyl)-2-methylpropyl]pyridazin-3-amine;(4-fluoro-3-isocyanophenyl)boronic acid;6-(4-fluoro-3-isocyanophenyl)-N-[2-(4-fluorophenyl)-2-methylpropyl]pyridazin-3-amine
CID 157365795
6-ethenyl-N-[2-(4-fluorophenyl)-2-methylpropyl]pyridazin-3-amine
CID 67451769

Frequently Asked Questions

What is the IUPAC name of 3-[6-[[2-(4-fluorophenyl)-2-methylpropyl]amino]-4-methylpyridazin-3-yl]benzamide;N-[2-(4-fluorophenyl)-2-methylpropyl]-6-(3-isocyanophenyl)-5-methylpyridazin-3-amine?
The IUPAC name of 3-[6-[[2-(4-fluorophenyl)-2-methylpropyl]amino]-4-methylpyridazin-3-yl]benzamide;N-[2-(4-fluorophenyl)-2-methylpropyl]-6-(3-isocyanophenyl)-5-methylpyridazin-3-amine (CID 160815357) is 3-[6-[[2-(4-fluorophenyl)-2-methylpropyl]amino]-4-methylpyridazin-3-yl]benzamide;N-[2-(4-fluorophenyl)-2-methylpropyl]-6-(3-isocyanophenyl)-5-methylpyridazin-3-amine.
What is the SMILES notation for 3-[6-[[2-(4-fluorophenyl)-2-methylpropyl]amino]-4-methylpyridazin-3-yl]benzamide;N-[2-(4-fluorophenyl)-2-methylpropyl]-6-(3-isocyanophenyl)-5-methylpyridazin-3-amine?
The canonical SMILES for 3-[6-[[2-(4-fluorophenyl)-2-methylpropyl]amino]-4-methylpyridazin-3-yl]benzamide;N-[2-(4-fluorophenyl)-2-methylpropyl]-6-(3-isocyanophenyl)-5-methylpyridazin-3-amine is Cc1cc(NCC(C)(C)c2ccc(F)cc2)nnc1-c1cccc(C(N)=O)c1.[C-]#[N+]c1cccc(-c2nnc(NCC(C)(C)c3ccc(F)cc3)cc2C)c1.
What is the InChIKey of 3-[6-[[2-(4-fluorophenyl)-2-methylpropyl]amino]-4-methylpyridazin-3-yl]benzamide;N-[2-(4-fluorophenyl)-2-methylpropyl]-6-(3-isocyanophenyl)-5-methylpyridazin-3-amine?
The InChIKey is SEVHCJRPWYNRTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN4O.C22H21FN4/c1-14-11-19(25-13-22(2,3)17-7-9-18(23)10-8-17)26-27-20(14)15-5-4-6-16(12-15)21(24)28;1-15-12-20(25-14-22(2,3)17-8-10-18(23)11-9-17)26-27-21(15)16-6-5-7-19(13-16)24-4/h4-12H,13H2,1-3H3,(H2,24,28)(H,25,26);5-13H,14H2,1-3H3,(H,25,26).
What are the key properties of 3-[6-[[2-(4-fluorophenyl)-2-methylpropyl]amino]-4-methylpyridazin-3-yl]benzamide;N-[2-(4-fluorophenyl)-2-methylpropyl]-6-(3-isocyanophenyl)-5-methylpyridazin-3-amine?
3-[6-[[2-(4-fluorophenyl)-2-methylpropyl]amino]-4-methylpyridazin-3-yl]benzamide;N-[2-(4-fluorophenyl)-2-methylpropyl]-6-(3-isocyanophenyl)-5-methylpyridazin-3-amine has a molecular weight of 738.89 g/mol, XLogP of 9.61, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[[2-(4-fluorophenyl)-2-methylpropyl]amino]-4-methylpyridazin-3-yl]benzamide;N-[2-(4-fluorophenyl)-2-methylpropyl]-6-(3-isocyanophenyl)-5-methylpyridazin-3-amine is sourced from PubChem (CID 160815357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).