5-[5-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)-3-pyridinyl]-6-(ethylsulfonylamino)-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide

C29H26FN5O5S — CID 90278930

About 5-[5-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)-3-pyridinyl]-6-(ethylsulfonylamino)-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide

5-[5-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)-3-pyridinyl]-6-(ethylsulfonylamino)-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide (PubChem CID 90278930) has the molecular formula C29H26FN5O5S and a molecular weight of 575.62 g/mol. Its IUPAC name is 5-[5-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)-3-pyridinyl]-6-(ethylsulfonylamino)-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide.

Molecular Properties

• Compound Name: 5-[5-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)-3-pyridinyl]-6-(ethylsulfonylamino)-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
• PubChem CID: 90278930
• Molecular Formula: C29H26FN5O5S
• Molecular Weight: 575.62 g/mol
• Exact Mass: 575.16
• IUPAC Name: 5-[5-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)-3-pyridinyl]-6-(ethylsulfonylamino)-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
• SMILES: CCS(=O)(=O)Nc1cc2oc(-c3ccc(F)cc3)c(C(=O)NC)c2cc1-c1cncc(-c2cc3n(n2)CCCO3)c1
• InChI: InChI=1S/C29H26FN5O5S/c1-3-41(37,38)34-24-13-25-22(27(29(36)31-2)28(40-25)17-5-7-20(30)8-6-17)12-21(24)18-11-19(16-32-15-18)23-14-26-35(33-23)9-4-10-39-26/h5-8,11-16,34H,3-4,9-10H2,1-2H3,(H,31,36)
• InChIKey: BMBCWOJSBXELFO-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 128.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.62
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-[5-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)-3-pyridinyl]-6-(ethylsulfonylamino)-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide?

The IUPAC name of 5-[5-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)-3-pyridinyl]-6-(ethylsulfonylamino)-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide (CID 90278930) is 5-[5-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)-3-pyridinyl]-6-(ethylsulfonylamino)-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide.

What is the SMILES notation for 5-[5-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)-3-pyridinyl]-6-(ethylsulfonylamino)-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide?

The canonical SMILES for 5-[5-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)-3-pyridinyl]-6-(ethylsulfonylamino)-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide is CCS(=O)(=O)Nc1cc2oc(-c3ccc(F)cc3)c(C(=O)NC)c2cc1-c1cncc(-c2cc3n(n2)CCCO3)c1.

What is the InChIKey of 5-[5-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)-3-pyridinyl]-6-(ethylsulfonylamino)-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide?

The InChIKey is BMBCWOJSBXELFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26FN5O5S/c1-3-41(37,38)34-24-13-25-22(27(29(36)31-2)28(40-25)17-5-7-20(30)8-6-17)12-21(24)18-11-19(16-32-15-18)23-14-26-35(33-23)9-4-10-39-26/h5-8,11-16,34H,3-4,9-10H2,1-2H3,(H,31,36).

What are the key properties of 5-[5-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)-3-pyridinyl]-6-(ethylsulfonylamino)-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide?

5-[5-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)-3-pyridinyl]-6-(ethylsulfonylamino)-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide has a molecular weight of 575.62 g/mol, XLogP of 5.07, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)-3-pyridinyl]-6-(ethylsulfonylamino)-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide is sourced from PubChem (CID 90278930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).