5-[4-[4-[[1-(carboxymethyl)piperidin-4-yl]methyl]piperazin-1-yl]phenyl]-3-[2-chloro-6-fluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]-sulfinatoamino]benzoyl]-1H-pyrrolo[2,3-b]pyridine

C36H39ClF2N7O5S- — CID 156579473

About 5-[4-[4-[[1-(carboxymethyl)piperidin-4-yl]methyl]piperazin-1-yl]phenyl]-3-[2-chloro-6-fluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]-sulfinatoamino]benzoyl]-1H-pyrrolo[2,3-b]pyridine

5-[4-[4-[[1-(carboxymethyl)piperidin-4-yl]methyl]piperazin-1-yl]phenyl]-3-[2-chloro-6-fluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]-sulfinatoamino]benzoyl]-1H-pyrrolo[2,3-b]pyridine (PubChem CID 156579473) has the molecular formula C36H39ClF2N7O5S- and a molecular weight of 755.27 g/mol. Its IUPAC name is 5-[4-[4-[[1-(carboxymethyl)piperidin-4-yl]methyl]piperazin-1-yl]phenyl]-3-[2-chloro-6-fluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]-sulfinatoamino]benzoyl]-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

• Compound Name: 5-[4-[4-[[1-(carboxymethyl)piperidin-4-yl]methyl]piperazin-1-yl]phenyl]-3-[2-chloro-6-fluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]-sulfinatoamino]benzoyl]-1H-pyrrolo[2,3-b]pyridine
• PubChem CID: 156579473
• Molecular Formula: C36H39ClF2N7O5S-
• Molecular Weight: 755.27 g/mol
• Exact Mass: 754.24
• IUPAC Name: 5-[4-[4-[[1-(carboxymethyl)piperidin-4-yl]methyl]piperazin-1-yl]phenyl]-3-[2-chloro-6-fluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]-sulfinatoamino]benzoyl]-1H-pyrrolo[2,3-b]pyridine
• SMILES: O=C(O)CN1CCC(CN2CCN(c3ccc(-c4cnc5[nH]cc(C(=O)c6c(F)ccc(N(N7CC[C@@H](F)C7)S(=O)[O-])c6Cl)c5c4)cc3)CC2)CC1
• InChI: InChI=1S/C36H40ClF2N7O5S/c37-34-31(46(52(50)51)45-12-9-26(38)21-45)6-5-30(39)33(34)35(49)29-19-41-36-28(29)17-25(18-40-36)24-1-3-27(4-2-24)44-15-13-43(14-16-44)20-23-7-10-42(11-8-23)22-32(47)48/h1-6,17-19,23,26H,7-16,20-22H2,(H,40,41)(H,47,48)(H,50,51)/p-1/t26-/m1/s1
• InChIKey: YJGGPGRUUKWRPT-AREMUKBSSA-M
• XLogP: 4.73
• TPSA: 139.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	755.27
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-[[1-(carboxymethyl)piperidin-4-yl]methyl]piperazin-1-yl]phenyl]-3-[2-chloro-6-fluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]-sulfinatoamino]benzoyl]-1H-pyrrolo[2,3-b]pyridine?

The IUPAC name of 5-[4-[4-[[1-(carboxymethyl)piperidin-4-yl]methyl]piperazin-1-yl]phenyl]-3-[2-chloro-6-fluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]-sulfinatoamino]benzoyl]-1H-pyrrolo[2,3-b]pyridine (CID 156579473) is 5-[4-[4-[[1-(carboxymethyl)piperidin-4-yl]methyl]piperazin-1-yl]phenyl]-3-[2-chloro-6-fluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]-sulfinatoamino]benzoyl]-1H-pyrrolo[2,3-b]pyridine.

What is the SMILES notation for 5-[4-[4-[[1-(carboxymethyl)piperidin-4-yl]methyl]piperazin-1-yl]phenyl]-3-[2-chloro-6-fluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]-sulfinatoamino]benzoyl]-1H-pyrrolo[2,3-b]pyridine?

The canonical SMILES for 5-[4-[4-[[1-(carboxymethyl)piperidin-4-yl]methyl]piperazin-1-yl]phenyl]-3-[2-chloro-6-fluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]-sulfinatoamino]benzoyl]-1H-pyrrolo[2,3-b]pyridine is O=C(O)CN1CCC(CN2CCN(c3ccc(-c4cnc5[nH]cc(C(=O)c6c(F)ccc(N(N7CC[C@@H](F)C7)S(=O)[O-])c6Cl)c5c4)cc3)CC2)CC1.

What is the InChIKey of 5-[4-[4-[[1-(carboxymethyl)piperidin-4-yl]methyl]piperazin-1-yl]phenyl]-3-[2-chloro-6-fluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]-sulfinatoamino]benzoyl]-1H-pyrrolo[2,3-b]pyridine?

The InChIKey is YJGGPGRUUKWRPT-AREMUKBSSA-M. The full InChI is InChI=1S/C36H40ClF2N7O5S/c37-34-31(46(52(50)51)45-12-9-26(38)21-45)6-5-30(39)33(34)35(49)29-19-41-36-28(29)17-25(18-40-36)24-1-3-27(4-2-24)44-15-13-43(14-16-44)20-23-7-10-42(11-8-23)22-32(47)48/h1-6,17-19,23,26H,7-16,20-22H2,(H,40,41)(H,47,48)(H,50,51)/p-1/t26-/m1/s1.

What are the key properties of 5-[4-[4-[[1-(carboxymethyl)piperidin-4-yl]methyl]piperazin-1-yl]phenyl]-3-[2-chloro-6-fluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]-sulfinatoamino]benzoyl]-1H-pyrrolo[2,3-b]pyridine?

5-[4-[4-[[1-(carboxymethyl)piperidin-4-yl]methyl]piperazin-1-yl]phenyl]-3-[2-chloro-6-fluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]-sulfinatoamino]benzoyl]-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 755.27 g/mol, XLogP of 4.73, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[4-[[1-(carboxymethyl)piperidin-4-yl]methyl]piperazin-1-yl]phenyl]-3-[2-chloro-6-fluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]-sulfinatoamino]benzoyl]-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 156579473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).