5-[(3E)-3-[(5E)-5-ethylidene-3-(4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-1H-pyrazol-4-ylidene]prop-1-en-2-yl]-N-(3-phenylprop-1-en-2-yl)pyridin-3-amine

C33H28N6S — CID 145246296

About 5-[(3E)-3-[(5E)-5-ethylidene-3-(4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-1H-pyrazol-4-ylidene]prop-1-en-2-yl]-N-(3-phenylprop-1-en-2-yl)pyridin-3-amine

5-[(3E)-3-[(5E)-5-ethylidene-3-(4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-1H-pyrazol-4-ylidene]prop-1-en-2-yl]-N-(3-phenylprop-1-en-2-yl)pyridin-3-amine (PubChem CID 145246296) has the molecular formula C33H28N6S and a molecular weight of 540.70 g/mol. Its IUPAC name is 5-[(3E)-3-[(5E)-5-ethylidene-3-(4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-1H-pyrazol-4-ylidene]prop-1-en-2-yl]-N-(3-phenylprop-1-en-2-yl)pyridin-3-amine.

Molecular Properties

• Compound Name: 5-[(3E)-3-[(5E)-5-ethylidene-3-(4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-1H-pyrazol-4-ylidene]prop-1-en-2-yl]-N-(3-phenylprop-1-en-2-yl)pyridin-3-amine
• PubChem CID: 145246296
• Molecular Formula: C33H28N6S
• Molecular Weight: 540.70 g/mol
• Exact Mass: 540.21
• IUPAC Name: 5-[(3E)-3-[(5E)-5-ethylidene-3-(4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-1H-pyrazol-4-ylidene]prop-1-en-2-yl]-N-(3-phenylprop-1-en-2-yl)pyridin-3-amine
• SMILES: C=C(Cc1ccccc1)Nc1cncc(C(=C)/C=c2/c(-c3cc4c(-c5ccsc5)ccnc4[nH]3)n[nH]/c2=C/C)c1
• InChI: InChI=1S/C33H28N6S/c1-4-30-29(14-21(2)25-16-26(19-34-18-25)36-22(3)15-23-8-6-5-7-9-23)32(39-38-30)31-17-28-27(24-11-13-40-20-24)10-12-35-33(28)37-31/h4-14,16-20,36,38H,2-3,15H2,1H3,(H,35,37)/b29-14+,30-4+
• InChIKey: JBQUAAFGXQRWKZ-HDJNRVJMSA-N
• XLogP: 6.54
• TPSA: 82.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.70
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-[(3E)-3-[(5E)-5-ethylidene-3-(4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-1H-pyrazol-4-ylidene]prop-1-en-2-yl]-N-(3-phenylprop-1-en-2-yl)pyridin-3-amine?

The IUPAC name of 5-[(3E)-3-[(5E)-5-ethylidene-3-(4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-1H-pyrazol-4-ylidene]prop-1-en-2-yl]-N-(3-phenylprop-1-en-2-yl)pyridin-3-amine (CID 145246296) is 5-[(3E)-3-[(5E)-5-ethylidene-3-(4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-1H-pyrazol-4-ylidene]prop-1-en-2-yl]-N-(3-phenylprop-1-en-2-yl)pyridin-3-amine.

What is the SMILES notation for 5-[(3E)-3-[(5E)-5-ethylidene-3-(4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-1H-pyrazol-4-ylidene]prop-1-en-2-yl]-N-(3-phenylprop-1-en-2-yl)pyridin-3-amine?

The canonical SMILES for 5-[(3E)-3-[(5E)-5-ethylidene-3-(4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-1H-pyrazol-4-ylidene]prop-1-en-2-yl]-N-(3-phenylprop-1-en-2-yl)pyridin-3-amine is C=C(Cc1ccccc1)Nc1cncc(C(=C)/C=c2/c(-c3cc4c(-c5ccsc5)ccnc4[nH]3)n[nH]/c2=C/C)c1.

What is the InChIKey of 5-[(3E)-3-[(5E)-5-ethylidene-3-(4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-1H-pyrazol-4-ylidene]prop-1-en-2-yl]-N-(3-phenylprop-1-en-2-yl)pyridin-3-amine?

The InChIKey is JBQUAAFGXQRWKZ-HDJNRVJMSA-N. The full InChI is InChI=1S/C33H28N6S/c1-4-30-29(14-21(2)25-16-26(19-34-18-25)36-22(3)15-23-8-6-5-7-9-23)32(39-38-30)31-17-28-27(24-11-13-40-20-24)10-12-35-33(28)37-31/h4-14,16-20,36,38H,2-3,15H2,1H3,(H,35,37)/b29-14+,30-4+.

What are the key properties of 5-[(3E)-3-[(5E)-5-ethylidene-3-(4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-1H-pyrazol-4-ylidene]prop-1-en-2-yl]-N-(3-phenylprop-1-en-2-yl)pyridin-3-amine?

5-[(3E)-3-[(5E)-5-ethylidene-3-(4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-1H-pyrazol-4-ylidene]prop-1-en-2-yl]-N-(3-phenylprop-1-en-2-yl)pyridin-3-amine has a molecular weight of 540.70 g/mol, XLogP of 6.54, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3E)-3-[(5E)-5-ethylidene-3-(4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-1H-pyrazol-4-ylidene]prop-1-en-2-yl]-N-(3-phenylprop-1-en-2-yl)pyridin-3-amine is sourced from PubChem (CID 145246296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).