2-[(4E)-5-propan-2-ylidene-4-[(E)-2-[5-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]but-2-enylidene]-1H-pyrazol-3-yl]-4-thiophen-2-yl-1H-imidazo[4,5-c]pyridine

C31H33N7OS — CID 145039086

About 2-[(4E)-5-propan-2-ylidene-4-[(E)-2-[5-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]but-2-enylidene]-1H-pyrazol-3-yl]-4-thiophen-2-yl-1H-imidazo[4,5-c]pyridine

2-[(4E)-5-propan-2-ylidene-4-[(E)-2-[5-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]but-2-enylidene]-1H-pyrazol-3-yl]-4-thiophen-2-yl-1H-imidazo[4,5-c]pyridine (PubChem CID 145039086) has the molecular formula C31H33N7OS and a molecular weight of 551.72 g/mol. Its IUPAC name is 2-[(4E)-5-propan-2-ylidene-4-[(E)-2-[5-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]but-2-enylidene]-1H-pyrazol-3-yl]-4-thiophen-2-yl-1H-imidazo[4,5-c]pyridine.

Molecular Properties

• Compound Name: 2-[(4E)-5-propan-2-ylidene-4-[(E)-2-[5-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]but-2-enylidene]-1H-pyrazol-3-yl]-4-thiophen-2-yl-1H-imidazo[4,5-c]pyridine
• PubChem CID: 145039086
• Molecular Formula: C31H33N7OS
• Molecular Weight: 551.72 g/mol
• Exact Mass: 551.25
• IUPAC Name: 2-[(4E)-5-propan-2-ylidene-4-[(E)-2-[5-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]but-2-enylidene]-1H-pyrazol-3-yl]-4-thiophen-2-yl-1H-imidazo[4,5-c]pyridine
• SMILES: C/C=C(\C=c1\c(-c2nc3c(-c4cccs4)nccc3[nH]2)n[nH]c1=C(C)C)c1cncc(OCCN2CCCC2)c1
• InChI: InChI=1S/C31H33N7OS/c1-4-21(22-16-23(19-32-18-22)39-14-13-38-11-5-6-12-38)17-24-27(20(2)3)36-37-28(24)31-34-25-9-10-33-30(29(25)35-31)26-8-7-15-40-26/h4,7-10,15-19,36H,5-6,11-14H2,1-3H3,(H,34,35)/b21-4+,24-17+
• InChIKey: OETJAGRIRTYDIK-KEKLJNGZSA-N
• XLogP: 5.02
• TPSA: 95.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.72
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[(4E)-5-propan-2-ylidene-4-[(E)-2-[5-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]but-2-enylidene]-1H-pyrazol-3-yl]-4-thiophen-2-yl-1H-imidazo[4,5-c]pyridine?

The IUPAC name of 2-[(4E)-5-propan-2-ylidene-4-[(E)-2-[5-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]but-2-enylidene]-1H-pyrazol-3-yl]-4-thiophen-2-yl-1H-imidazo[4,5-c]pyridine (CID 145039086) is 2-[(4E)-5-propan-2-ylidene-4-[(E)-2-[5-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]but-2-enylidene]-1H-pyrazol-3-yl]-4-thiophen-2-yl-1H-imidazo[4,5-c]pyridine.

What is the SMILES notation for 2-[(4E)-5-propan-2-ylidene-4-[(E)-2-[5-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]but-2-enylidene]-1H-pyrazol-3-yl]-4-thiophen-2-yl-1H-imidazo[4,5-c]pyridine?

The canonical SMILES for 2-[(4E)-5-propan-2-ylidene-4-[(E)-2-[5-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]but-2-enylidene]-1H-pyrazol-3-yl]-4-thiophen-2-yl-1H-imidazo[4,5-c]pyridine is C/C=C(\C=c1\c(-c2nc3c(-c4cccs4)nccc3[nH]2)n[nH]c1=C(C)C)c1cncc(OCCN2CCCC2)c1.

What is the InChIKey of 2-[(4E)-5-propan-2-ylidene-4-[(E)-2-[5-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]but-2-enylidene]-1H-pyrazol-3-yl]-4-thiophen-2-yl-1H-imidazo[4,5-c]pyridine?

The InChIKey is OETJAGRIRTYDIK-KEKLJNGZSA-N. The full InChI is InChI=1S/C31H33N7OS/c1-4-21(22-16-23(19-32-18-22)39-14-13-38-11-5-6-12-38)17-24-27(20(2)3)36-37-28(24)31-34-25-9-10-33-30(29(25)35-31)26-8-7-15-40-26/h4,7-10,15-19,36H,5-6,11-14H2,1-3H3,(H,34,35)/b21-4+,24-17+.

What are the key properties of 2-[(4E)-5-propan-2-ylidene-4-[(E)-2-[5-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]but-2-enylidene]-1H-pyrazol-3-yl]-4-thiophen-2-yl-1H-imidazo[4,5-c]pyridine?

2-[(4E)-5-propan-2-ylidene-4-[(E)-2-[5-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]but-2-enylidene]-1H-pyrazol-3-yl]-4-thiophen-2-yl-1H-imidazo[4,5-c]pyridine has a molecular weight of 551.72 g/mol, XLogP of 5.02, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4E)-5-propan-2-ylidene-4-[(E)-2-[5-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]but-2-enylidene]-1H-pyrazol-3-yl]-4-thiophen-2-yl-1H-imidazo[4,5-c]pyridine is sourced from PubChem (CID 145039086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).