5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-[2-cyclopropyl-1-[5-(6-methyl-3-pyridinyl)-3H-pyrrol-2-yl]ethyl]-1-oxidopyridin-1-ium;bis(1-[3-[2-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]-3H-pyrrol-4-yl]-2-fluorophenyl]ethenol);1-[3-[2-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]-3H-pyrrol-5-yl]phenyl]ethanone

C114H97Cl4F2N25O7 — CID 159840816

About 5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-[2-cyclopropyl-1-[5-(6-methyl-3-pyridinyl)-3H-pyrrol-2-yl]ethyl]-1-oxidopyridin-1-ium;bis(1-[3-[2-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]-3H-pyrrol-4-yl]-2-fluorophenyl]ethenol);1-[3-[2-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]-3H-pyrrol-5-yl]phenyl]ethanone

5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-[2-cyclopropyl-1-[5-(6-methyl-3-pyridinyl)-3H-pyrrol-2-yl]ethyl]-1-oxidopyridin-1-ium;bis(1-[3-[2-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]-3H-pyrrol-4-yl]-2-fluorophenyl]ethenol);1-[3-[2-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]-3H-pyrrol-5-yl]phenyl]ethanone (PubChem CID 159840816) has the molecular formula C114H97Cl4F2N25O7 and a molecular weight of 2109.01 g/mol. Its IUPAC name is 5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-[2-cyclopropyl-1-[5-(6-methyl-3-pyridinyl)-3H-pyrrol-2-yl]ethyl]-1-oxidopyridin-1-ium;bis(1-[3-[2-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]-3H-pyrrol-4-yl]-2-fluorophenyl]ethenol);1-[3-[2-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]-3H-pyrrol-5-yl]phenyl]ethanone.

Molecular Properties

• Compound Name: 5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-[2-cyclopropyl-1-[5-(6-methyl-3-pyridinyl)-3H-pyrrol-2-yl]ethyl]-1-oxidopyridin-1-ium;bis(1-[3-[2-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]-3H-pyrrol-4-yl]-2-fluorophenyl]ethenol);1-[3-[2-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]-3H-pyrrol-5-yl]phenyl]ethanone
• PubChem CID: 159840816
• Molecular Formula: C114H97Cl4F2N25O7
• Molecular Weight: 2109.01 g/mol
• Exact Mass: 2105.67
• IUPAC Name: 5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-[2-cyclopropyl-1-[5-(6-methyl-3-pyridinyl)-3H-pyrrol-2-yl]ethyl]-1-oxidopyridin-1-ium;bis(1-[3-[2-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]-3H-pyrrol-4-yl]-2-fluorophenyl]ethenol);1-[3-[2-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]-3H-pyrrol-5-yl]phenyl]ethanone
• SMILES: C=C(O)c1cccc(C2=CN=C(C(CC3CC3)c3ccc(-c4cc(Cl)ccc4-n4cnnn4)c[n+]3[O-])C2)c1F.C=C(O)c1cccc(C2=CN=C(C(CC3CC3)c3ccc(-c4cc(Cl)ccc4-n4cnnn4)c[n+]3[O-])C2)c1F.CC(=O)c1cccc(C2=CCC(C(CC3CC3)c3ccc(-c4cc(Cl)ccc4-n4cnnn4)c[n+]3[O-])=N2)c1.Cc1ccc(C2=CCC(C(CC3CC3)c3ccc(-c4cc(Cl)ccc4-n4cnnn4)c[n+]3[O-])=N2)cn1
• InChI: InChI=1S/2C29H24ClFN6O2.C29H25ClN6O2.C27H24ClN7O/c2*1-17(38)22-3-2-4-23(29(22)31)20-12-26(32-14-20)25(11-18-5-6-18)28-9-7-19(15-37(28)39)24-13-21(30)8-10-27(24)36-16-33-34-35-36;1-18(37)20-3-2-4-21(14-20)26-9-10-27(32-26)25(13-19-5-6-19)29-11-7-22(16-36(29)38)24-15-23(30)8-12-28(24)35-17-31-33-34-35;1-17-2-5-19(14-29-17)24-8-9-25(31-24)23(12-18-3-4-18)27-10-6-20(15-35(27)36)22-13-21(28)7-11-26(22)34-16-30-32-33-34/h2*2-4,7-10,13-16,18,25,38H,1,5-6,11-12H2;2-4,7-9,11-12,14-17,19,25H,5-6,10,13H2,1H3;2,5-8,10-11,13-16,18,23H,3-4,9,12H2,1H3
• InChIKey: NOQQBRDRDKDOIV-UHFFFAOYSA-N
• XLogP: 22.78
• TPSA: 402.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 28
• Rotatable Bonds: 31
• Heavy Atoms: 152
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2109.01
LogP ≤ 5	22.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-[2-cyclopropyl-1-[5-(6-methyl-3-pyridinyl)-3H-pyrrol-2-yl]ethyl]-1-oxidopyridin-1-ium;bis(1-[3-[2-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]-3H-pyrrol-4-yl]-2-fluorophenyl]ethenol);1-[3-[2-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]-3H-pyrrol-5-yl]phenyl]ethanone?

The IUPAC name of 5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-[2-cyclopropyl-1-[5-(6-methyl-3-pyridinyl)-3H-pyrrol-2-yl]ethyl]-1-oxidopyridin-1-ium;bis(1-[3-[2-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]-3H-pyrrol-4-yl]-2-fluorophenyl]ethenol);1-[3-[2-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]-3H-pyrrol-5-yl]phenyl]ethanone (CID 159840816) is 5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-[2-cyclopropyl-1-[5-(6-methyl-3-pyridinyl)-3H-pyrrol-2-yl]ethyl]-1-oxidopyridin-1-ium;bis(1-[3-[2-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]-3H-pyrrol-4-yl]-2-fluorophenyl]ethenol);1-[3-[2-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]-3H-pyrrol-5-yl]phenyl]ethanone.

What is the SMILES notation for 5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-[2-cyclopropyl-1-[5-(6-methyl-3-pyridinyl)-3H-pyrrol-2-yl]ethyl]-1-oxidopyridin-1-ium;bis(1-[3-[2-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]-3H-pyrrol-4-yl]-2-fluorophenyl]ethenol);1-[3-[2-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]-3H-pyrrol-5-yl]phenyl]ethanone?

The canonical SMILES for 5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-[2-cyclopropyl-1-[5-(6-methyl-3-pyridinyl)-3H-pyrrol-2-yl]ethyl]-1-oxidopyridin-1-ium;bis(1-[3-[2-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]-3H-pyrrol-4-yl]-2-fluorophenyl]ethenol);1-[3-[2-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]-3H-pyrrol-5-yl]phenyl]ethanone is C=C(O)c1cccc(C2=CN=C(C(CC3CC3)c3ccc(-c4cc(Cl)ccc4-n4cnnn4)c[n+]3[O-])C2)c1F.C=C(O)c1cccc(C2=CN=C(C(CC3CC3)c3ccc(-c4cc(Cl)ccc4-n4cnnn4)c[n+]3[O-])C2)c1F.CC(=O)c1cccc(C2=CCC(C(CC3CC3)c3ccc(-c4cc(Cl)ccc4-n4cnnn4)c[n+]3[O-])=N2)c1.Cc1ccc(C2=CCC(C(CC3CC3)c3ccc(-c4cc(Cl)ccc4-n4cnnn4)c[n+]3[O-])=N2)cn1.

What is the InChIKey of 5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-[2-cyclopropyl-1-[5-(6-methyl-3-pyridinyl)-3H-pyrrol-2-yl]ethyl]-1-oxidopyridin-1-ium;bis(1-[3-[2-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]-3H-pyrrol-4-yl]-2-fluorophenyl]ethenol);1-[3-[2-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]-3H-pyrrol-5-yl]phenyl]ethanone?

The InChIKey is NOQQBRDRDKDOIV-UHFFFAOYSA-N. The full InChI is InChI=1S/2C29H24ClFN6O2.C29H25ClN6O2.C27H24ClN7O/c2*1-17(38)22-3-2-4-23(29(22)31)20-12-26(32-14-20)25(11-18-5-6-18)28-9-7-19(15-37(28)39)24-13-21(30)8-10-27(24)36-16-33-34-35-36;1-18(37)20-3-2-4-21(14-20)26-9-10-27(32-26)25(13-19-5-6-19)29-11-7-22(16-36(29)38)24-15-23(30)8-12-28(24)35-17-31-33-34-35;1-17-2-5-19(14-29-17)24-8-9-25(31-24)23(12-18-3-4-18)27-10-6-20(15-35(27)36)22-13-21(28)7-11-26(22)34-16-30-32-33-34/h2*2-4,7-10,13-16,18,25,38H,1,5-6,11-12H2;2-4,7-9,11-12,14-17,19,25H,5-6,10,13H2,1H3;2,5-8,10-11,13-16,18,23H,3-4,9,12H2,1H3.

What are the key properties of 5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-[2-cyclopropyl-1-[5-(6-methyl-3-pyridinyl)-3H-pyrrol-2-yl]ethyl]-1-oxidopyridin-1-ium;bis(1-[3-[2-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]-3H-pyrrol-4-yl]-2-fluorophenyl]ethenol);1-[3-[2-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]-3H-pyrrol-5-yl]phenyl]ethanone?

5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-[2-cyclopropyl-1-[5-(6-methyl-3-pyridinyl)-3H-pyrrol-2-yl]ethyl]-1-oxidopyridin-1-ium;bis(1-[3-[2-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]-3H-pyrrol-4-yl]-2-fluorophenyl]ethenol);1-[3-[2-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]-3H-pyrrol-5-yl]phenyl]ethanone has a molecular weight of 2109.01 g/mol, XLogP of 22.78, 31 rotatable bonds, 2 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-[2-cyclopropyl-1-[5-(6-methyl-3-pyridinyl)-3H-pyrrol-2-yl]ethyl]-1-oxidopyridin-1-ium;bis(1-[3-[2-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]-3H-pyrrol-4-yl]-2-fluorophenyl]ethenol);1-[3-[2-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]-3H-pyrrol-5-yl]phenyl]ethanone is sourced from PubChem (CID 159840816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).