tert-butyl N-[[5-(2-fluoro-3-pyridinyl)-1-[5-(1,2-oxazol-5-yl)thiophen-2-yl]sulfonylpyrrol-3-yl]methyl]-N-methylcarbamate;1-[5-(2-fluoro-3-pyridinyl)-1-[5-(1,2-oxazol-5-yl)thiophen-2-yl]sulfonylpyrrol-3-yl]-N-methylmethanamine;hydrochloride

C41H39ClF2N8O8S4 — CID 87666231

About tert-butyl N-[[5-(2-fluoro-3-pyridinyl)-1-[5-(1,2-oxazol-5-yl)thiophen-2-yl]sulfonylpyrrol-3-yl]methyl]-N-methylcarbamate;1-[5-(2-fluoro-3-pyridinyl)-1-[5-(1,2-oxazol-5-yl)thiophen-2-yl]sulfonylpyrrol-3-yl]-N-methylmethanamine;hydrochloride

tert-butyl N-[[5-(2-fluoro-3-pyridinyl)-1-[5-(1,2-oxazol-5-yl)thiophen-2-yl]sulfonylpyrrol-3-yl]methyl]-N-methylcarbamate;1-[5-(2-fluoro-3-pyridinyl)-1-[5-(1,2-oxazol-5-yl)thiophen-2-yl]sulfonylpyrrol-3-yl]-N-methylmethanamine;hydrochloride (PubChem CID 87666231) has the molecular formula C41H39ClF2N8O8S4 and a molecular weight of 973.53 g/mol. Its IUPAC name is tert-butyl N-[[5-(2-fluoro-3-pyridinyl)-1-[5-(1,2-oxazol-5-yl)thiophen-2-yl]sulfonylpyrrol-3-yl]methyl]-N-methylcarbamate;1-[5-(2-fluoro-3-pyridinyl)-1-[5-(1,2-oxazol-5-yl)thiophen-2-yl]sulfonylpyrrol-3-yl]-N-methylmethanamine;hydrochloride.

Molecular Properties

• Compound Name: tert-butyl N-[[5-(2-fluoro-3-pyridinyl)-1-[5-(1,2-oxazol-5-yl)thiophen-2-yl]sulfonylpyrrol-3-yl]methyl]-N-methylcarbamate;1-[5-(2-fluoro-3-pyridinyl)-1-[5-(1,2-oxazol-5-yl)thiophen-2-yl]sulfonylpyrrol-3-yl]-N-methylmethanamine;hydrochloride
• PubChem CID: 87666231
• Molecular Formula: C41H39ClF2N8O8S4
• Molecular Weight: 973.53 g/mol
• Exact Mass: 972.14
• IUPAC Name: tert-butyl N-[[5-(2-fluoro-3-pyridinyl)-1-[5-(1,2-oxazol-5-yl)thiophen-2-yl]sulfonylpyrrol-3-yl]methyl]-N-methylcarbamate;1-[5-(2-fluoro-3-pyridinyl)-1-[5-(1,2-oxazol-5-yl)thiophen-2-yl]sulfonylpyrrol-3-yl]-N-methylmethanamine;hydrochloride
• SMILES: CN(Cc1cc(-c2cccnc2F)n(S(=O)(=O)c2ccc(-c3ccno3)s2)c1)C(=O)OC(C)(C)C.CNCc1cc(-c2cccnc2F)n(S(=O)(=O)c2ccc(-c3ccno3)s2)c1.Cl
• InChI: InChI=1S/C23H23FN4O5S2.C18H15FN4O3S2.ClH/c1-23(2,3)32-22(29)27(4)13-15-12-17(16-6-5-10-25-21(16)24)28(14-15)35(30,31)20-8-7-19(34-20)18-9-11-26-33-18;1-20-10-12-9-14(13-3-2-7-21-18(13)19)23(11-12)28(24,25)17-5-4-16(27-17)15-6-8-22-26-15;/h5-12,14H,13H2,1-4H3;2-9,11,20H,10H2,1H3;1H
• InChIKey: OUSONPDYIHPNOU-UHFFFAOYSA-N
• XLogP: 8.79
• TPSA: 197.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 17
• Rotatable Bonds: 12
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	973.53
LogP ≤ 5	8.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[5-(2-fluoro-3-pyridinyl)-1-[5-(1,2-oxazol-5-yl)thiophen-2-yl]sulfonylpyrrol-3-yl]methyl]-N-methylcarbamate;1-[5-(2-fluoro-3-pyridinyl)-1-[5-(1,2-oxazol-5-yl)thiophen-2-yl]sulfonylpyrrol-3-yl]-N-methylmethanamine;hydrochloride?

The IUPAC name of tert-butyl N-[[5-(2-fluoro-3-pyridinyl)-1-[5-(1,2-oxazol-5-yl)thiophen-2-yl]sulfonylpyrrol-3-yl]methyl]-N-methylcarbamate;1-[5-(2-fluoro-3-pyridinyl)-1-[5-(1,2-oxazol-5-yl)thiophen-2-yl]sulfonylpyrrol-3-yl]-N-methylmethanamine;hydrochloride (CID 87666231) is tert-butyl N-[[5-(2-fluoro-3-pyridinyl)-1-[5-(1,2-oxazol-5-yl)thiophen-2-yl]sulfonylpyrrol-3-yl]methyl]-N-methylcarbamate;1-[5-(2-fluoro-3-pyridinyl)-1-[5-(1,2-oxazol-5-yl)thiophen-2-yl]sulfonylpyrrol-3-yl]-N-methylmethanamine;hydrochloride.

What is the SMILES notation for tert-butyl N-[[5-(2-fluoro-3-pyridinyl)-1-[5-(1,2-oxazol-5-yl)thiophen-2-yl]sulfonylpyrrol-3-yl]methyl]-N-methylcarbamate;1-[5-(2-fluoro-3-pyridinyl)-1-[5-(1,2-oxazol-5-yl)thiophen-2-yl]sulfonylpyrrol-3-yl]-N-methylmethanamine;hydrochloride?

The canonical SMILES for tert-butyl N-[[5-(2-fluoro-3-pyridinyl)-1-[5-(1,2-oxazol-5-yl)thiophen-2-yl]sulfonylpyrrol-3-yl]methyl]-N-methylcarbamate;1-[5-(2-fluoro-3-pyridinyl)-1-[5-(1,2-oxazol-5-yl)thiophen-2-yl]sulfonylpyrrol-3-yl]-N-methylmethanamine;hydrochloride is CN(Cc1cc(-c2cccnc2F)n(S(=O)(=O)c2ccc(-c3ccno3)s2)c1)C(=O)OC(C)(C)C.CNCc1cc(-c2cccnc2F)n(S(=O)(=O)c2ccc(-c3ccno3)s2)c1.Cl.

What is the InChIKey of tert-butyl N-[[5-(2-fluoro-3-pyridinyl)-1-[5-(1,2-oxazol-5-yl)thiophen-2-yl]sulfonylpyrrol-3-yl]methyl]-N-methylcarbamate;1-[5-(2-fluoro-3-pyridinyl)-1-[5-(1,2-oxazol-5-yl)thiophen-2-yl]sulfonylpyrrol-3-yl]-N-methylmethanamine;hydrochloride?

The InChIKey is OUSONPDYIHPNOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN4O5S2.C18H15FN4O3S2.ClH/c1-23(2,3)32-22(29)27(4)13-15-12-17(16-6-5-10-25-21(16)24)28(14-15)35(30,31)20-8-7-19(34-20)18-9-11-26-33-18;1-20-10-12-9-14(13-3-2-7-21-18(13)19)23(11-12)28(24,25)17-5-4-16(27-17)15-6-8-22-26-15;/h5-12,14H,13H2,1-4H3;2-9,11,20H,10H2,1H3;1H.

What are the key properties of tert-butyl N-[[5-(2-fluoro-3-pyridinyl)-1-[5-(1,2-oxazol-5-yl)thiophen-2-yl]sulfonylpyrrol-3-yl]methyl]-N-methylcarbamate;1-[5-(2-fluoro-3-pyridinyl)-1-[5-(1,2-oxazol-5-yl)thiophen-2-yl]sulfonylpyrrol-3-yl]-N-methylmethanamine;hydrochloride?

tert-butyl N-[[5-(2-fluoro-3-pyridinyl)-1-[5-(1,2-oxazol-5-yl)thiophen-2-yl]sulfonylpyrrol-3-yl]methyl]-N-methylcarbamate;1-[5-(2-fluoro-3-pyridinyl)-1-[5-(1,2-oxazol-5-yl)thiophen-2-yl]sulfonylpyrrol-3-yl]-N-methylmethanamine;hydrochloride has a molecular weight of 973.53 g/mol, XLogP of 8.79, 12 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[5-(2-fluoro-3-pyridinyl)-1-[5-(1,2-oxazol-5-yl)thiophen-2-yl]sulfonylpyrrol-3-yl]methyl]-N-methylcarbamate;1-[5-(2-fluoro-3-pyridinyl)-1-[5-(1,2-oxazol-5-yl)thiophen-2-yl]sulfonylpyrrol-3-yl]-N-methylmethanamine;hydrochloride is sourced from PubChem (CID 87666231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).