2-[(4E,5E)-5-ethylidene-4-[2-(1H-pyrazol-4-yl)prop-2-enylidene]-1H-pyrazol-3-yl]-4-[3-fluoro-5-(3-pyrrolidin-1-ylpropyl)phenyl]-1H-pyrrolo[2,3-b]pyridine

C31H32FN7 — CID 145246944

About 2-[(4E,5E)-5-ethylidene-4-[2-(1H-pyrazol-4-yl)prop-2-enylidene]-1H-pyrazol-3-yl]-4-[3-fluoro-5-(3-pyrrolidin-1-ylpropyl)phenyl]-1H-pyrrolo[2,3-b]pyridine

2-[(4E,5E)-5-ethylidene-4-[2-(1H-pyrazol-4-yl)prop-2-enylidene]-1H-pyrazol-3-yl]-4-[3-fluoro-5-(3-pyrrolidin-1-ylpropyl)phenyl]-1H-pyrrolo[2,3-b]pyridine (PubChem CID 145246944) has the molecular formula C31H32FN7 and a molecular weight of 521.64 g/mol. Its IUPAC name is 2-[(4E,5E)-5-ethylidene-4-[2-(1H-pyrazol-4-yl)prop-2-enylidene]-1H-pyrazol-3-yl]-4-[3-fluoro-5-(3-pyrrolidin-1-ylpropyl)phenyl]-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

• Compound Name: 2-[(4E,5E)-5-ethylidene-4-[2-(1H-pyrazol-4-yl)prop-2-enylidene]-1H-pyrazol-3-yl]-4-[3-fluoro-5-(3-pyrrolidin-1-ylpropyl)phenyl]-1H-pyrrolo[2,3-b]pyridine
• PubChem CID: 145246944
• Molecular Formula: C31H32FN7
• Molecular Weight: 521.64 g/mol
• Exact Mass: 521.27
• IUPAC Name: 2-[(4E,5E)-5-ethylidene-4-[2-(1H-pyrazol-4-yl)prop-2-enylidene]-1H-pyrazol-3-yl]-4-[3-fluoro-5-(3-pyrrolidin-1-ylpropyl)phenyl]-1H-pyrrolo[2,3-b]pyridine
• SMILES: C=C(/C=c1/c(-c2cc3c(-c4cc(F)cc(CCCN5CCCC5)c4)ccnc3[nH]2)n[nH]/c1=C/C)c1cn[nH]c1
• InChI: InChI=1S/C31H32FN7/c1-3-28-27(13-20(2)23-18-34-35-19-23)30(38-37-28)29-17-26-25(8-9-33-31(26)36-29)22-14-21(15-24(32)16-22)7-6-12-39-10-4-5-11-39/h3,8-9,13-19,37H,2,4-7,10-12H2,1H3,(H,33,36)(H,34,35)/b27-13+,28-3+
• InChIKey: LQQCUFBOTBTTCN-GYLPSHPHSA-N
• XLogP: 4.80
• TPSA: 89.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.64
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[(4E,5E)-5-ethylidene-4-[2-(1H-pyrazol-4-yl)prop-2-enylidene]-1H-pyrazol-3-yl]-4-[3-fluoro-5-(3-pyrrolidin-1-ylpropyl)phenyl]-1H-pyrrolo[2,3-b]pyridine?

The IUPAC name of 2-[(4E,5E)-5-ethylidene-4-[2-(1H-pyrazol-4-yl)prop-2-enylidene]-1H-pyrazol-3-yl]-4-[3-fluoro-5-(3-pyrrolidin-1-ylpropyl)phenyl]-1H-pyrrolo[2,3-b]pyridine (CID 145246944) is 2-[(4E,5E)-5-ethylidene-4-[2-(1H-pyrazol-4-yl)prop-2-enylidene]-1H-pyrazol-3-yl]-4-[3-fluoro-5-(3-pyrrolidin-1-ylpropyl)phenyl]-1H-pyrrolo[2,3-b]pyridine.

What is the SMILES notation for 2-[(4E,5E)-5-ethylidene-4-[2-(1H-pyrazol-4-yl)prop-2-enylidene]-1H-pyrazol-3-yl]-4-[3-fluoro-5-(3-pyrrolidin-1-ylpropyl)phenyl]-1H-pyrrolo[2,3-b]pyridine?

The canonical SMILES for 2-[(4E,5E)-5-ethylidene-4-[2-(1H-pyrazol-4-yl)prop-2-enylidene]-1H-pyrazol-3-yl]-4-[3-fluoro-5-(3-pyrrolidin-1-ylpropyl)phenyl]-1H-pyrrolo[2,3-b]pyridine is C=C(/C=c1/c(-c2cc3c(-c4cc(F)cc(CCCN5CCCC5)c4)ccnc3[nH]2)n[nH]/c1=C/C)c1cn[nH]c1.

What is the InChIKey of 2-[(4E,5E)-5-ethylidene-4-[2-(1H-pyrazol-4-yl)prop-2-enylidene]-1H-pyrazol-3-yl]-4-[3-fluoro-5-(3-pyrrolidin-1-ylpropyl)phenyl]-1H-pyrrolo[2,3-b]pyridine?

The InChIKey is LQQCUFBOTBTTCN-GYLPSHPHSA-N. The full InChI is InChI=1S/C31H32FN7/c1-3-28-27(13-20(2)23-18-34-35-19-23)30(38-37-28)29-17-26-25(8-9-33-31(26)36-29)22-14-21(15-24(32)16-22)7-6-12-39-10-4-5-11-39/h3,8-9,13-19,37H,2,4-7,10-12H2,1H3,(H,33,36)(H,34,35)/b27-13+,28-3+.

What are the key properties of 2-[(4E,5E)-5-ethylidene-4-[2-(1H-pyrazol-4-yl)prop-2-enylidene]-1H-pyrazol-3-yl]-4-[3-fluoro-5-(3-pyrrolidin-1-ylpropyl)phenyl]-1H-pyrrolo[2,3-b]pyridine?

2-[(4E,5E)-5-ethylidene-4-[2-(1H-pyrazol-4-yl)prop-2-enylidene]-1H-pyrazol-3-yl]-4-[3-fluoro-5-(3-pyrrolidin-1-ylpropyl)phenyl]-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 521.64 g/mol, XLogP of 4.80, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4E,5E)-5-ethylidene-4-[2-(1H-pyrazol-4-yl)prop-2-enylidene]-1H-pyrazol-3-yl]-4-[3-fluoro-5-(3-pyrrolidin-1-ylpropyl)phenyl]-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 145246944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).