N-[[4-[7-[4-[[3-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxymethyl]-4-methylpiperidin-2-yl]-4-[[(3R)-1-methylpiperidin-3-yl]methoxy]-1H-pyrrolo[2,3-b]pyridin-7-ium-3-yl]phenyl]methyl]methanesulfonamide

C42H49FN7O4S+ — CID 153397529

About N-[[4-[7-[4-[[3-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxymethyl]-4-methylpiperidin-2-yl]-4-[[(3R)-1-methylpiperidin-3-yl]methoxy]-1H-pyrrolo[2,3-b]pyridin-7-ium-3-yl]phenyl]methyl]methanesulfonamide

N-[[4-[7-[4-[[3-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxymethyl]-4-methylpiperidin-2-yl]-4-[[(3R)-1-methylpiperidin-3-yl]methoxy]-1H-pyrrolo[2,3-b]pyridin-7-ium-3-yl]phenyl]methyl]methanesulfonamide (PubChem CID 153397529) has the molecular formula C42H49FN7O4S+ and a molecular weight of 766.96 g/mol. Its IUPAC name is N-[[4-[7-[4-[[3-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxymethyl]-4-methylpiperidin-2-yl]-4-[[(3R)-1-methylpiperidin-3-yl]methoxy]-1H-pyrrolo[2,3-b]pyridin-7-ium-3-yl]phenyl]methyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[[4-[7-[4-[[3-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxymethyl]-4-methylpiperidin-2-yl]-4-[[(3R)-1-methylpiperidin-3-yl]methoxy]-1H-pyrrolo[2,3-b]pyridin-7-ium-3-yl]phenyl]methyl]methanesulfonamide
• PubChem CID: 153397529
• Molecular Formula: C42H49FN7O4S+
• Molecular Weight: 766.96 g/mol
• Exact Mass: 766.35
• IUPAC Name: N-[[4-[7-[4-[[3-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxymethyl]-4-methylpiperidin-2-yl]-4-[[(3R)-1-methylpiperidin-3-yl]methoxy]-1H-pyrrolo[2,3-b]pyridin-7-ium-3-yl]phenyl]methyl]methanesulfonamide
• SMILES: CN1CCC[C@@H](COc2cc[n+](C3CC(C)(COc4ccnc5[nH]cc(-c6cccc(F)c6)c45)CCN3)c3[nH]cc(-c4ccc(CNS(C)(=O)=O)cc4)c23)C1
• InChI: InChI=1S/C42H48FN7O4S/c1-42(27-54-35-13-16-45-40-38(35)34(23-46-40)31-7-4-8-32(43)20-31)15-17-44-37(21-42)50-19-14-36(53-26-29-6-5-18-49(2)25-29)39-33(24-47-41(39)50)30-11-9-28(10-12-30)22-48-55(3,51)52/h4,7-14,16,19-20,23-24,29,37,44,48H,5-6,15,17-18,21-22,25-27H2,1-3H3,(H,45,46)/p+1/t29-,37?,42?/m1/s1
• InChIKey: KYVWJCXFNVWZGN-IITYYYEESA-O
• XLogP: 6.54
• TPSA: 128.25 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	766.96
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[4-[7-[4-[[3-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxymethyl]-4-methylpiperidin-2-yl]-4-[[(3R)-1-methylpiperidin-3-yl]methoxy]-1H-pyrrolo[2,3-b]pyridin-7-ium-3-yl]phenyl]methyl]methanesulfonamide?

The IUPAC name of N-[[4-[7-[4-[[3-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxymethyl]-4-methylpiperidin-2-yl]-4-[[(3R)-1-methylpiperidin-3-yl]methoxy]-1H-pyrrolo[2,3-b]pyridin-7-ium-3-yl]phenyl]methyl]methanesulfonamide (CID 153397529) is N-[[4-[7-[4-[[3-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxymethyl]-4-methylpiperidin-2-yl]-4-[[(3R)-1-methylpiperidin-3-yl]methoxy]-1H-pyrrolo[2,3-b]pyridin-7-ium-3-yl]phenyl]methyl]methanesulfonamide.

What is the SMILES notation for N-[[4-[7-[4-[[3-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxymethyl]-4-methylpiperidin-2-yl]-4-[[(3R)-1-methylpiperidin-3-yl]methoxy]-1H-pyrrolo[2,3-b]pyridin-7-ium-3-yl]phenyl]methyl]methanesulfonamide?

The canonical SMILES for N-[[4-[7-[4-[[3-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxymethyl]-4-methylpiperidin-2-yl]-4-[[(3R)-1-methylpiperidin-3-yl]methoxy]-1H-pyrrolo[2,3-b]pyridin-7-ium-3-yl]phenyl]methyl]methanesulfonamide is CN1CCC[C@@H](COc2cc[n+](C3CC(C)(COc4ccnc5[nH]cc(-c6cccc(F)c6)c45)CCN3)c3[nH]cc(-c4ccc(CNS(C)(=O)=O)cc4)c23)C1.

What is the InChIKey of N-[[4-[7-[4-[[3-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxymethyl]-4-methylpiperidin-2-yl]-4-[[(3R)-1-methylpiperidin-3-yl]methoxy]-1H-pyrrolo[2,3-b]pyridin-7-ium-3-yl]phenyl]methyl]methanesulfonamide?

The InChIKey is KYVWJCXFNVWZGN-IITYYYEESA-O. The full InChI is InChI=1S/C42H48FN7O4S/c1-42(27-54-35-13-16-45-40-38(35)34(23-46-40)31-7-4-8-32(43)20-31)15-17-44-37(21-42)50-19-14-36(53-26-29-6-5-18-49(2)25-29)39-33(24-47-41(39)50)30-11-9-28(10-12-30)22-48-55(3,51)52/h4,7-14,16,19-20,23-24,29,37,44,48H,5-6,15,17-18,21-22,25-27H2,1-3H3,(H,45,46)/p+1/t29-,37?,42?/m1/s1.

What are the key properties of N-[[4-[7-[4-[[3-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxymethyl]-4-methylpiperidin-2-yl]-4-[[(3R)-1-methylpiperidin-3-yl]methoxy]-1H-pyrrolo[2,3-b]pyridin-7-ium-3-yl]phenyl]methyl]methanesulfonamide?

N-[[4-[7-[4-[[3-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxymethyl]-4-methylpiperidin-2-yl]-4-[[(3R)-1-methylpiperidin-3-yl]methoxy]-1H-pyrrolo[2,3-b]pyridin-7-ium-3-yl]phenyl]methyl]methanesulfonamide has a molecular weight of 766.96 g/mol, XLogP of 6.54, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[7-[4-[[3-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxymethyl]-4-methylpiperidin-2-yl]-4-[[(3R)-1-methylpiperidin-3-yl]methoxy]-1H-pyrrolo[2,3-b]pyridin-7-ium-3-yl]phenyl]methyl]methanesulfonamide is sourced from PubChem (CID 153397529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).