2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-[6-oxo-5-(1H-pyrrolo[2,3-b]pyridin-2-yl)-4,5-dihydro-1H-pyridazin-3-yl]-1-benzofuran-3-carboxamide

C29H25FN6O5S — CID 123151852

IUPAC2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-[6-oxo-5-(1H-pyrrolo[2,3-b]pyridin-2-yl)-4,5-dihydro-1H-pyridazin-3-yl]-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(C3=NNC(=O)C(c4cc5cccnc5[nH]4)C3)cc12
InChIInChI=1S/C29H25FN6O5S/c1-31-29(38)25-20-12-18(22-13-19(28(37)35-34-22)21-11-16-5-4-10-32-27(16)33-21)23(36(2)42(3,39)40)14-24(20)41-26(25)15-6-8-17(30)9-7-15/h4-12,14,19H,13H2,1-3H3,(H,31,38)(H,32,33)(H,35,37)
InChIKeyIUSDDHGVAWJWEM-UHFFFAOYSA-N
MW588.62 g/mol
LogP3.88
Rot. Bonds6

About 2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-[6-oxo-5-(1H-pyrrolo[2,3-b]pyridin-2-yl)-4,5-dihydro-1H-pyridazin-3-yl]-1-benzofuran-3-carboxamide

2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-[6-oxo-5-(1H-pyrrolo[2,3-b]pyridin-2-yl)-4,5-dihydro-1H-pyridazin-3-yl]-1-benzofuran-3-carboxamide (PubChem CID 123151852) has the molecular formula C29H25FN6O5S and a molecular weight of 588.62 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-[6-oxo-5-(1H-pyrrolo[2,3-b]pyridin-2-yl)-4,5-dihydro-1H-pyridazin-3-yl]-1-benzofuran-3-carboxamide.

Molecular Properties

Compound Name2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-[6-oxo-5-(1H-pyrrolo[2,3-b]pyridin-2-yl)-4,5-dihydro-1H-pyridazin-3-yl]-1-benzofuran-3-carboxamide
PubChem CID123151852
Molecular FormulaC29H25FN6O5S
Molecular Weight588.62 g/mol
Exact Mass588.16
IUPAC Name2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-[6-oxo-5-(1H-pyrrolo[2,3-b]pyridin-2-yl)-4,5-dihydro-1H-pyridazin-3-yl]-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(C3=NNC(=O)C(c4cc5cccnc5[nH]4)C3)cc12
InChIInChI=1S/C29H25FN6O5S/c1-31-29(38)25-20-12-18(22-13-19(28(37)35-34-22)21-11-16-5-4-10-32-27(16)33-21)23(36(2)42(3,39)40)14-24(20)41-26(25)15-6-8-17(30)9-7-15/h4-12,14,19H,13H2,1-3H3,(H,31,38)(H,32,33)(H,35,37)
InChIKeyIUSDDHGVAWJWEM-UHFFFAOYSA-N
XLogP3.88
TPSA149.76 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.62
LogP ≤ 53.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-[6-oxo-5-(1H-pyrrolo[2,3-b]pyridin-2-yl)-4,5-dihydro-1H-pyridazin-3-yl]-1-benzofuran-3-carboxamide with MolForge

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Related Compounds

2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-(8-oxa-3,15,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,11(16),12,14-heptaen-4-yl)-1-benzofuran-3-carboxamide
CID 71543480
2-(4-fluorophenyl)-N,5-dimethyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
CID 89435876
5-[3,4-dimethoxy-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
CID 53464896
2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-[6-(1H-pyrrolo[3,2-b]pyridin-2-yl)pyridazin-4-yl]-1-benzofuran-3-carboxamide
CID 89436534
2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-(2-phenyl-3H-benzimidazol-5-yl)-1-benzofuran-3-carboxamide
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CID 71510925
5-(4-fluoro-7,7a-dihydro-1H-indol-2-yl)-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
CID 163467696
2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-(3-phenyl-1,2-benzoxazol-5-yl)-1-benzofuran-3-carboxamide
CID 71295319
5-[3-(4-chloro-1,3-benzoxazol-2-yl)-5-fluorophenyl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
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2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-[3-(1-oxoisoquinolin-2-yl)phenyl]-1-benzofuran-3-carboxamide
CID 71141984
2-(4-fluorophenyl)-5-[4-fluoro-3-(7H-purin-8-yl)phenyl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
CID 123360355
2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-[4-[(Z)-N'-pyridin-2-ylcarbamimidoyl]-2-pyridinyl]-1-benzofuran-3-carboxamide
CID 144548571

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-[6-oxo-5-(1H-pyrrolo[2,3-b]pyridin-2-yl)-4,5-dihydro-1H-pyridazin-3-yl]-1-benzofuran-3-carboxamide?
The IUPAC name of 2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-[6-oxo-5-(1H-pyrrolo[2,3-b]pyridin-2-yl)-4,5-dihydro-1H-pyridazin-3-yl]-1-benzofuran-3-carboxamide (CID 123151852) is 2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-[6-oxo-5-(1H-pyrrolo[2,3-b]pyridin-2-yl)-4,5-dihydro-1H-pyridazin-3-yl]-1-benzofuran-3-carboxamide.
What is the SMILES notation for 2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-[6-oxo-5-(1H-pyrrolo[2,3-b]pyridin-2-yl)-4,5-dihydro-1H-pyridazin-3-yl]-1-benzofuran-3-carboxamide?
The canonical SMILES for 2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-[6-oxo-5-(1H-pyrrolo[2,3-b]pyridin-2-yl)-4,5-dihydro-1H-pyridazin-3-yl]-1-benzofuran-3-carboxamide is CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(C3=NNC(=O)C(c4cc5cccnc5[nH]4)C3)cc12.
What is the InChIKey of 2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-[6-oxo-5-(1H-pyrrolo[2,3-b]pyridin-2-yl)-4,5-dihydro-1H-pyridazin-3-yl]-1-benzofuran-3-carboxamide?
The InChIKey is IUSDDHGVAWJWEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25FN6O5S/c1-31-29(38)25-20-12-18(22-13-19(28(37)35-34-22)21-11-16-5-4-10-32-27(16)33-21)23(36(2)42(3,39)40)14-24(20)41-26(25)15-6-8-17(30)9-7-15/h4-12,14,19H,13H2,1-3H3,(H,31,38)(H,32,33)(H,35,37).
What are the key properties of 2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-[6-oxo-5-(1H-pyrrolo[2,3-b]pyridin-2-yl)-4,5-dihydro-1H-pyridazin-3-yl]-1-benzofuran-3-carboxamide?
2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-[6-oxo-5-(1H-pyrrolo[2,3-b]pyridin-2-yl)-4,5-dihydro-1H-pyridazin-3-yl]-1-benzofuran-3-carboxamide has a molecular weight of 588.62 g/mol, XLogP of 3.88, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-[6-oxo-5-(1H-pyrrolo[2,3-b]pyridin-2-yl)-4,5-dihydro-1H-pyridazin-3-yl]-1-benzofuran-3-carboxamide is sourced from PubChem (CID 123151852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).