3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]-sulfinatoamino]benzoyl]-5-[4-[4-[[4-(2-methoxy-2-oxoethyl)phenyl]methyl]piperazin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine

C38H36F3N6O5S- — CID 156579480

About 3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]-sulfinatoamino]benzoyl]-5-[4-[4-[[4-(2-methoxy-2-oxoethyl)phenyl]methyl]piperazin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine

3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]-sulfinatoamino]benzoyl]-5-[4-[4-[[4-(2-methoxy-2-oxoethyl)phenyl]methyl]piperazin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine (PubChem CID 156579480) has the molecular formula C38H36F3N6O5S- and a molecular weight of 745.80 g/mol. Its IUPAC name is 3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]-sulfinatoamino]benzoyl]-5-[4-[4-[[4-(2-methoxy-2-oxoethyl)phenyl]methyl]piperazin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

• Compound Name: 3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]-sulfinatoamino]benzoyl]-5-[4-[4-[[4-(2-methoxy-2-oxoethyl)phenyl]methyl]piperazin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine
• PubChem CID: 156579480
• Molecular Formula: C38H36F3N6O5S-
• Molecular Weight: 745.80 g/mol
• Exact Mass: 745.24
• IUPAC Name: 3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]-sulfinatoamino]benzoyl]-5-[4-[4-[[4-(2-methoxy-2-oxoethyl)phenyl]methyl]piperazin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine
• SMILES: COC(=O)Cc1ccc(CN2CCN(c3ccc(-c4cnc5[nH]cc(C(=O)c6c(F)ccc(N(N7CC[C@@H](F)C7)S(=O)[O-])c6F)c5c4)cc3)CC2)cc1
• InChI: InChI=1S/C38H37F3N6O5S/c1-52-34(48)18-24-2-4-25(5-3-24)22-44-14-16-45(17-15-44)29-8-6-26(7-9-29)27-19-30-31(21-43-38(30)42-20-27)37(49)35-32(40)10-11-33(36(35)41)47(53(50)51)46-13-12-28(39)23-46/h2-11,19-21,28H,12-18,22-23H2,1H3,(H,42,43)(H,50,51)/p-1/t28-/m1/s1
• InChIKey: ZAMYIBWPGBXPFS-MUUNZHRXSA-M
• XLogP: 5.34
• TPSA: 125.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	745.80
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	1
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 3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]-sulfinatoamino]benzoyl]-5-[4-[4-[[4-(2-methoxy-2-oxoethyl)phenyl]methyl]piperazin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine?

The IUPAC name of 3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]-sulfinatoamino]benzoyl]-5-[4-[4-[[4-(2-methoxy-2-oxoethyl)phenyl]methyl]piperazin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine (CID 156579480) is 3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]-sulfinatoamino]benzoyl]-5-[4-[4-[[4-(2-methoxy-2-oxoethyl)phenyl]methyl]piperazin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine.

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

The canonical SMILES for 3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]-sulfinatoamino]benzoyl]-5-[4-[4-[[4-(2-methoxy-2-oxoethyl)phenyl]methyl]piperazin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine is COC(=O)Cc1ccc(CN2CCN(c3ccc(-c4cnc5[nH]cc(C(=O)c6c(F)ccc(N(N7CC[C@@H](F)C7)S(=O)[O-])c6F)c5c4)cc3)CC2)cc1.

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

The InChIKey is ZAMYIBWPGBXPFS-MUUNZHRXSA-M. The full InChI is InChI=1S/C38H37F3N6O5S/c1-52-34(48)18-24-2-4-25(5-3-24)22-44-14-16-45(17-15-44)29-8-6-26(7-9-29)27-19-30-31(21-43-38(30)42-20-27)37(49)35-32(40)10-11-33(36(35)41)47(53(50)51)46-13-12-28(39)23-46/h2-11,19-21,28H,12-18,22-23H2,1H3,(H,42,43)(H,50,51)/p-1/t28-/m1/s1.

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

3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]-sulfinatoamino]benzoyl]-5-[4-[4-[[4-(2-methoxy-2-oxoethyl)phenyl]methyl]piperazin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 745.80 g/mol, XLogP of 5.34, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]-sulfinatoamino]benzoyl]-5-[4-[4-[[4-(2-methoxy-2-oxoethyl)phenyl]methyl]piperazin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 156579480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).