[1-[[6-[2-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-6-propan-2-yl-4H-thieno[3,2-b]pyrrol-5-yl]-8-methyl-[1,2,4]triazolo[1,5-a]pyridin-1-ium-1-yl]methyl]pyrrolidin-2-yl]-[4-[5-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-6-propan-2-yl-4H-thieno[3,2-b]pyrrol-2-yl]piperidin-1-yl]methanone

C54H62FN12OS2+ — CID 164876173

About [1-[[6-[2-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-6-propan-2-yl-4H-thieno[3,2-b]pyrrol-5-yl]-8-methyl-[1,2,4]triazolo[1,5-a]pyridin-1-ium-1-yl]methyl]pyrrolidin-2-yl]-[4-[5-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-6-propan-2-yl-4H-thieno[3,2-b]pyrrol-2-yl]piperidin-1-yl]methanone

[1-[[6-[2-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-6-propan-2-yl-4H-thieno[3,2-b]pyrrol-5-yl]-8-methyl-[1,2,4]triazolo[1,5-a]pyridin-1-ium-1-yl]methyl]pyrrolidin-2-yl]-[4-[5-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-6-propan-2-yl-4H-thieno[3,2-b]pyrrol-2-yl]piperidin-1-yl]methanone (PubChem CID 164876173) has the molecular formula C54H62FN12OS2+ and a molecular weight of 978.30 g/mol. Its IUPAC name is [1-[[6-[2-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-6-propan-2-yl-4H-thieno[3,2-b]pyrrol-5-yl]-8-methyl-[1,2,4]triazolo[1,5-a]pyridin-1-ium-1-yl]methyl]pyrrolidin-2-yl]-[4-[5-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-6-propan-2-yl-4H-thieno[3,2-b]pyrrol-2-yl]piperidin-1-yl]methanone.

Molecular Properties

• Compound Name: [1-[[6-[2-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-6-propan-2-yl-4H-thieno[3,2-b]pyrrol-5-yl]-8-methyl-[1,2,4]triazolo[1,5-a]pyridin-1-ium-1-yl]methyl]pyrrolidin-2-yl]-[4-[5-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-6-propan-2-yl-4H-thieno[3,2-b]pyrrol-2-yl]piperidin-1-yl]methanone
• PubChem CID: 164876173
• Molecular Formula: C54H62FN12OS2+
• Molecular Weight: 978.30 g/mol
• Exact Mass: 977.46
• IUPAC Name: [1-[[6-[2-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-6-propan-2-yl-4H-thieno[3,2-b]pyrrol-5-yl]-8-methyl-[1,2,4]triazolo[1,5-a]pyridin-1-ium-1-yl]methyl]pyrrolidin-2-yl]-[4-[5-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-6-propan-2-yl-4H-thieno[3,2-b]pyrrol-2-yl]piperidin-1-yl]methanone
• SMILES: Cc1cc(-c2[nH]c3cc(C4CCN(C(=O)C5CCCN5C[n+]5cnn6cc(-c7[nH]c8cc(-c9ccc(N%10CCN(C)CC%10)c(F)c9)sc8c7C(C)C)cc(C)c65)CC4)sc3c2C(C)C)cn2ncnc12
• InChI: InChI=1S/C54H62FN12OS2/c1-31(2)46-48(37-21-33(5)52-56-28-57-66(52)26-37)59-40-24-44(69-50(40)46)35-12-15-63(16-13-35)54(68)43-9-8-14-64(43)30-65-29-58-67-27-38(22-34(6)53(65)67)49-47(32(3)4)51-41(60-49)25-45(70-51)36-10-11-42(39(55)23-36)62-19-17-61(7)18-20-62/h10-11,21-29,31-32,35,43,59-60H,8-9,12-20,30H2,1-7H3/q+1
• InChIKey: ONKRYWKKNXWMTA-UHFFFAOYSA-N
• XLogP: 10.33
• TPSA: 112.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	978.30
LogP ≤ 5	10.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[[6-[2-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-6-propan-2-yl-4H-thieno[3,2-b]pyrrol-5-yl]-8-methyl-[1,2,4]triazolo[1,5-a]pyridin-1-ium-1-yl]methyl]pyrrolidin-2-yl]-[4-[5-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-6-propan-2-yl-4H-thieno[3,2-b]pyrrol-2-yl]piperidin-1-yl]methanone?

The IUPAC name of [1-[[6-[2-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-6-propan-2-yl-4H-thieno[3,2-b]pyrrol-5-yl]-8-methyl-[1,2,4]triazolo[1,5-a]pyridin-1-ium-1-yl]methyl]pyrrolidin-2-yl]-[4-[5-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-6-propan-2-yl-4H-thieno[3,2-b]pyrrol-2-yl]piperidin-1-yl]methanone (CID 164876173) is [1-[[6-[2-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-6-propan-2-yl-4H-thieno[3,2-b]pyrrol-5-yl]-8-methyl-[1,2,4]triazolo[1,5-a]pyridin-1-ium-1-yl]methyl]pyrrolidin-2-yl]-[4-[5-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-6-propan-2-yl-4H-thieno[3,2-b]pyrrol-2-yl]piperidin-1-yl]methanone.

What is the SMILES notation for [1-[[6-[2-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-6-propan-2-yl-4H-thieno[3,2-b]pyrrol-5-yl]-8-methyl-[1,2,4]triazolo[1,5-a]pyridin-1-ium-1-yl]methyl]pyrrolidin-2-yl]-[4-[5-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-6-propan-2-yl-4H-thieno[3,2-b]pyrrol-2-yl]piperidin-1-yl]methanone?

The canonical SMILES for [1-[[6-[2-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-6-propan-2-yl-4H-thieno[3,2-b]pyrrol-5-yl]-8-methyl-[1,2,4]triazolo[1,5-a]pyridin-1-ium-1-yl]methyl]pyrrolidin-2-yl]-[4-[5-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-6-propan-2-yl-4H-thieno[3,2-b]pyrrol-2-yl]piperidin-1-yl]methanone is Cc1cc(-c2[nH]c3cc(C4CCN(C(=O)C5CCCN5C[n+]5cnn6cc(-c7[nH]c8cc(-c9ccc(N%10CCN(C)CC%10)c(F)c9)sc8c7C(C)C)cc(C)c65)CC4)sc3c2C(C)C)cn2ncnc12.

What is the InChIKey of [1-[[6-[2-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-6-propan-2-yl-4H-thieno[3,2-b]pyrrol-5-yl]-8-methyl-[1,2,4]triazolo[1,5-a]pyridin-1-ium-1-yl]methyl]pyrrolidin-2-yl]-[4-[5-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-6-propan-2-yl-4H-thieno[3,2-b]pyrrol-2-yl]piperidin-1-yl]methanone?

The InChIKey is ONKRYWKKNXWMTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H62FN12OS2/c1-31(2)46-48(37-21-33(5)52-56-28-57-66(52)26-37)59-40-24-44(69-50(40)46)35-12-15-63(16-13-35)54(68)43-9-8-14-64(43)30-65-29-58-67-27-38(22-34(6)53(65)67)49-47(32(3)4)51-41(60-49)25-45(70-51)36-10-11-42(39(55)23-36)62-19-17-61(7)18-20-62/h10-11,21-29,31-32,35,43,59-60H,8-9,12-20,30H2,1-7H3/q+1.

What are the key properties of [1-[[6-[2-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-6-propan-2-yl-4H-thieno[3,2-b]pyrrol-5-yl]-8-methyl-[1,2,4]triazolo[1,5-a]pyridin-1-ium-1-yl]methyl]pyrrolidin-2-yl]-[4-[5-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-6-propan-2-yl-4H-thieno[3,2-b]pyrrol-2-yl]piperidin-1-yl]methanone?

[1-[[6-[2-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-6-propan-2-yl-4H-thieno[3,2-b]pyrrol-5-yl]-8-methyl-[1,2,4]triazolo[1,5-a]pyridin-1-ium-1-yl]methyl]pyrrolidin-2-yl]-[4-[5-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-6-propan-2-yl-4H-thieno[3,2-b]pyrrol-2-yl]piperidin-1-yl]methanone has a molecular weight of 978.30 g/mol, XLogP of 10.33, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[[6-[2-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-6-propan-2-yl-4H-thieno[3,2-b]pyrrol-5-yl]-8-methyl-[1,2,4]triazolo[1,5-a]pyridin-1-ium-1-yl]methyl]pyrrolidin-2-yl]-[4-[5-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-6-propan-2-yl-4H-thieno[3,2-b]pyrrol-2-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 164876173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).