2-(4-fluorophenyl)-5-[2-(4-fluorophenyl)imidazo[1,2-b]pyridazin-6-yl]-N-methyl-6-(methylamino)-1-benzofuran-3-carboxamide

C29H21F2N5O2 — CID 134405324

IUPAC2-(4-fluorophenyl)-5-[2-(4-fluorophenyl)imidazo[1,2-b]pyridazin-6-yl]-N-methyl-6-(methylamino)-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2cc(NC)c(-c3ccc4nc(-c5ccc(F)cc5)cn4n3)cc12
InChIInChI=1S/C29H21F2N5O2/c1-32-23-14-25-21(27(29(37)33-2)28(38-25)17-5-9-19(31)10-6-17)13-20(23)22-11-12-26-34-24(15-36(26)35-22)16-3-7-18(30)8-4-16/h3-15,32H,1-2H3,(H,33,37)
InChIKeyUQLHURQFDOGMQB-UHFFFAOYSA-N
MW509.52 g/mol
LogP6.16
Rot. Bonds5

About 2-(4-fluorophenyl)-5-[2-(4-fluorophenyl)imidazo[1,2-b]pyridazin-6-yl]-N-methyl-6-(methylamino)-1-benzofuran-3-carboxamide

2-(4-fluorophenyl)-5-[2-(4-fluorophenyl)imidazo[1,2-b]pyridazin-6-yl]-N-methyl-6-(methylamino)-1-benzofuran-3-carboxamide (PubChem CID 134405324) has the molecular formula C29H21F2N5O2 and a molecular weight of 509.52 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-5-[2-(4-fluorophenyl)imidazo[1,2-b]pyridazin-6-yl]-N-methyl-6-(methylamino)-1-benzofuran-3-carboxamide.

Molecular Properties

Compound Name2-(4-fluorophenyl)-5-[2-(4-fluorophenyl)imidazo[1,2-b]pyridazin-6-yl]-N-methyl-6-(methylamino)-1-benzofuran-3-carboxamide
PubChem CID134405324
Molecular FormulaC29H21F2N5O2
Molecular Weight509.52 g/mol
Exact Mass509.17
IUPAC Name2-(4-fluorophenyl)-5-[2-(4-fluorophenyl)imidazo[1,2-b]pyridazin-6-yl]-N-methyl-6-(methylamino)-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2cc(NC)c(-c3ccc4nc(-c5ccc(F)cc5)cn4n3)cc12
InChIInChI=1S/C29H21F2N5O2/c1-32-23-14-25-21(27(29(37)33-2)28(38-25)17-5-9-19(31)10-6-17)13-20(23)22-11-12-26-34-24(15-36(26)35-22)16-3-7-18(30)8-4-16/h3-15,32H,1-2H3,(H,33,37)
InChIKeyUQLHURQFDOGMQB-UHFFFAOYSA-N
XLogP6.16
TPSA84.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.52
LogP ≤ 56.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(4-fluorophenyl)-6-(methylamino)-3-(methylcarbamoyl)-1-benzofuran-5-yl]boronic acid
CID 144679662
2-(4-fluorophenyl)-N-methyl-6-(methylamino)-5-(1-pyridin-4-ylindol-5-yl)-1-benzofuran-3-carboxamide
CID 144548267
2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-([1,2,4]triazolo[4,3-a]pyridin-6-yl)-1-benzofuran-3-carboxamide
CID 71295341
6-(4-cyanobutylsulfonylamino)-2-(4-fluorophenyl)-N-methyl-5-phenyl-1-benzofuran-3-carboxamide
CID 71140160
2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-[3-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-1-benzofuran-3-carboxamide
CID 118346176
6-(5-cyanopentylsulfonylamino)-2-(4-fluorophenyl)-N-methyl-5-phenyl-1-benzofuran-3-carboxamide
CID 71138702
5-[6-chloro-5-[1-(hydroxymethyl)cyclopropyl]-2-pyridinyl]-6-(ethylsulfonylamino)-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
CID 90332477
2-(4-fluorophenyl)-N-methyl-6-[(1-methylsulfonyl-1-phenylethyl)amino]-5-phenyl-1-benzofuran-3-carboxamide
CID 71140049
2-(4-fluorophenyl)-5-(6-imidazo[1,2-a]pyridin-2-yl-5-methoxy-2-pyridinyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
CID 89436595
6-(ethylsulfonylamino)-2-(4-fluorophenyl)-5-[6-(1H-indol-2-yl)pyrimidin-4-yl]-N-methyl-1-benzofuran-3-carboxamide
CID 90278944
2-fluoro-3-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]-4-methylbenzoic acid
CID 59275131
2-(4-fluorophenyl)-N-methyl-5-[5-(7-methylimidazo[1,2-a]pyridin-2-yl)-3-pyridinyl]-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
CID 89434418

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-5-[2-(4-fluorophenyl)imidazo[1,2-b]pyridazin-6-yl]-N-methyl-6-(methylamino)-1-benzofuran-3-carboxamide?
The IUPAC name of 2-(4-fluorophenyl)-5-[2-(4-fluorophenyl)imidazo[1,2-b]pyridazin-6-yl]-N-methyl-6-(methylamino)-1-benzofuran-3-carboxamide (CID 134405324) is 2-(4-fluorophenyl)-5-[2-(4-fluorophenyl)imidazo[1,2-b]pyridazin-6-yl]-N-methyl-6-(methylamino)-1-benzofuran-3-carboxamide.
What is the SMILES notation for 2-(4-fluorophenyl)-5-[2-(4-fluorophenyl)imidazo[1,2-b]pyridazin-6-yl]-N-methyl-6-(methylamino)-1-benzofuran-3-carboxamide?
The canonical SMILES for 2-(4-fluorophenyl)-5-[2-(4-fluorophenyl)imidazo[1,2-b]pyridazin-6-yl]-N-methyl-6-(methylamino)-1-benzofuran-3-carboxamide is CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(NC)c(-c3ccc4nc(-c5ccc(F)cc5)cn4n3)cc12.
What is the InChIKey of 2-(4-fluorophenyl)-5-[2-(4-fluorophenyl)imidazo[1,2-b]pyridazin-6-yl]-N-methyl-6-(methylamino)-1-benzofuran-3-carboxamide?
The InChIKey is UQLHURQFDOGMQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21F2N5O2/c1-32-23-14-25-21(27(29(37)33-2)28(38-25)17-5-9-19(31)10-6-17)13-20(23)22-11-12-26-34-24(15-36(26)35-22)16-3-7-18(30)8-4-16/h3-15,32H,1-2H3,(H,33,37).
What are the key properties of 2-(4-fluorophenyl)-5-[2-(4-fluorophenyl)imidazo[1,2-b]pyridazin-6-yl]-N-methyl-6-(methylamino)-1-benzofuran-3-carboxamide?
2-(4-fluorophenyl)-5-[2-(4-fluorophenyl)imidazo[1,2-b]pyridazin-6-yl]-N-methyl-6-(methylamino)-1-benzofuran-3-carboxamide has a molecular weight of 509.52 g/mol, XLogP of 6.16, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-5-[2-(4-fluorophenyl)imidazo[1,2-b]pyridazin-6-yl]-N-methyl-6-(methylamino)-1-benzofuran-3-carboxamide is sourced from PubChem (CID 134405324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).