but-2-enedioic acid;[1-[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-[(6-methoxy-3-pyridinyl)sulfonyl]pyrrol-3-yl]-2,2-dimethylpropyl] N-methylcarbamate;1-[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-[(6-methoxy-3-pyridinyl)sulfonyl]pyrrol-3-yl]-N-methylmethanamine

C43H44F4N8O12S2 — CID 173131251

About but-2-enedioic acid;[1-[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-[(6-methoxy-3-pyridinyl)sulfonyl]pyrrol-3-yl]-2,2-dimethylpropyl] N-methylcarbamate;1-[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-[(6-methoxy-3-pyridinyl)sulfonyl]pyrrol-3-yl]-N-methylmethanamine

but-2-enedioic acid;[1-[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-[(6-methoxy-3-pyridinyl)sulfonyl]pyrrol-3-yl]-2,2-dimethylpropyl] N-methylcarbamate;1-[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-[(6-methoxy-3-pyridinyl)sulfonyl]pyrrol-3-yl]-N-methylmethanamine (PubChem CID 173131251) has the molecular formula C43H44F4N8O12S2 and a molecular weight of 1004.99 g/mol. Its IUPAC name is but-2-enedioic acid;[1-[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-[(6-methoxy-3-pyridinyl)sulfonyl]pyrrol-3-yl]-2,2-dimethylpropyl] N-methylcarbamate;1-[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-[(6-methoxy-3-pyridinyl)sulfonyl]pyrrol-3-yl]-N-methylmethanamine.

Molecular Properties

• Compound Name: but-2-enedioic acid;[1-[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-[(6-methoxy-3-pyridinyl)sulfonyl]pyrrol-3-yl]-2,2-dimethylpropyl] N-methylcarbamate;1-[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-[(6-methoxy-3-pyridinyl)sulfonyl]pyrrol-3-yl]-N-methylmethanamine
• PubChem CID: 173131251
• Molecular Formula: C43H44F4N8O12S2
• Molecular Weight: 1004.99 g/mol
• Exact Mass: 1004.25
• IUPAC Name: but-2-enedioic acid;[1-[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-[(6-methoxy-3-pyridinyl)sulfonyl]pyrrol-3-yl]-2,2-dimethylpropyl] N-methylcarbamate;1-[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-[(6-methoxy-3-pyridinyl)sulfonyl]pyrrol-3-yl]-N-methylmethanamine
• SMILES: CNC(=O)OC(c1cn(S(=O)(=O)c2ccc(OC)nc2)c(-c2cccnc2F)c1F)C(C)(C)C.CNCc1cn(S(=O)(=O)c2ccc(OC)nc2)c(-c2cccnc2F)c1F.O=C(O)C=CC(=O)O
• InChI: InChI=1S/C22H24F2N4O5S.C17H16F2N4O3S.C4H4O4/c1-22(2,3)19(33-21(29)25-4)15-12-28(18(17(15)23)14-7-6-10-26-20(14)24)34(30,31)13-8-9-16(32-5)27-11-13;1-20-8-11-10-23(16(15(11)18)13-4-3-7-21-17(13)19)27(24,25)12-5-6-14(26-2)22-9-12;5-3(6)1-2-4(7)8/h6-12,19H,1-5H3,(H,25,29);3-7,9-10,20H,8H2,1-2H3;1-2H,(H,5,6)(H,7,8)
• InChIKey: XFMAOZOVLGNULN-UHFFFAOYSA-N
• XLogP: 5.81
• TPSA: 273.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 14
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1004.99
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of but-2-enedioic acid;[1-[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-[(6-methoxy-3-pyridinyl)sulfonyl]pyrrol-3-yl]-2,2-dimethylpropyl] N-methylcarbamate;1-[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-[(6-methoxy-3-pyridinyl)sulfonyl]pyrrol-3-yl]-N-methylmethanamine?

The IUPAC name of but-2-enedioic acid;[1-[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-[(6-methoxy-3-pyridinyl)sulfonyl]pyrrol-3-yl]-2,2-dimethylpropyl] N-methylcarbamate;1-[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-[(6-methoxy-3-pyridinyl)sulfonyl]pyrrol-3-yl]-N-methylmethanamine (CID 173131251) is but-2-enedioic acid;[1-[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-[(6-methoxy-3-pyridinyl)sulfonyl]pyrrol-3-yl]-2,2-dimethylpropyl] N-methylcarbamate;1-[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-[(6-methoxy-3-pyridinyl)sulfonyl]pyrrol-3-yl]-N-methylmethanamine.

What is the SMILES notation for but-2-enedioic acid;[1-[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-[(6-methoxy-3-pyridinyl)sulfonyl]pyrrol-3-yl]-2,2-dimethylpropyl] N-methylcarbamate;1-[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-[(6-methoxy-3-pyridinyl)sulfonyl]pyrrol-3-yl]-N-methylmethanamine?

The canonical SMILES for but-2-enedioic acid;[1-[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-[(6-methoxy-3-pyridinyl)sulfonyl]pyrrol-3-yl]-2,2-dimethylpropyl] N-methylcarbamate;1-[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-[(6-methoxy-3-pyridinyl)sulfonyl]pyrrol-3-yl]-N-methylmethanamine is CNC(=O)OC(c1cn(S(=O)(=O)c2ccc(OC)nc2)c(-c2cccnc2F)c1F)C(C)(C)C.CNCc1cn(S(=O)(=O)c2ccc(OC)nc2)c(-c2cccnc2F)c1F.O=C(O)C=CC(=O)O.

What is the InChIKey of but-2-enedioic acid;[1-[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-[(6-methoxy-3-pyridinyl)sulfonyl]pyrrol-3-yl]-2,2-dimethylpropyl] N-methylcarbamate;1-[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-[(6-methoxy-3-pyridinyl)sulfonyl]pyrrol-3-yl]-N-methylmethanamine?

The InChIKey is XFMAOZOVLGNULN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F2N4O5S.C17H16F2N4O3S.C4H4O4/c1-22(2,3)19(33-21(29)25-4)15-12-28(18(17(15)23)14-7-6-10-26-20(14)24)34(30,31)13-8-9-16(32-5)27-11-13;1-20-8-11-10-23(16(15(11)18)13-4-3-7-21-17(13)19)27(24,25)12-5-6-14(26-2)22-9-12;5-3(6)1-2-4(7)8/h6-12,19H,1-5H3,(H,25,29);3-7,9-10,20H,8H2,1-2H3;1-2H,(H,5,6)(H,7,8).

What are the key properties of but-2-enedioic acid;[1-[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-[(6-methoxy-3-pyridinyl)sulfonyl]pyrrol-3-yl]-2,2-dimethylpropyl] N-methylcarbamate;1-[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-[(6-methoxy-3-pyridinyl)sulfonyl]pyrrol-3-yl]-N-methylmethanamine?

but-2-enedioic acid;[1-[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-[(6-methoxy-3-pyridinyl)sulfonyl]pyrrol-3-yl]-2,2-dimethylpropyl] N-methylcarbamate;1-[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-[(6-methoxy-3-pyridinyl)sulfonyl]pyrrol-3-yl]-N-methylmethanamine has a molecular weight of 1004.99 g/mol, XLogP of 5.81, 14 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for but-2-enedioic acid;[1-[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-[(6-methoxy-3-pyridinyl)sulfonyl]pyrrol-3-yl]-2,2-dimethylpropyl] N-methylcarbamate;1-[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-[(6-methoxy-3-pyridinyl)sulfonyl]pyrrol-3-yl]-N-methylmethanamine is sourced from PubChem (CID 173131251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).