2-[3-[2-[1-(3-chlorophenyl)cyclopropyl]ethyl]-2-oxo-6-phenylpyrazin-1-yl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)acetamide

C31H28ClN5O2 — CID 158925148

About 2-[3-[2-[1-(3-chlorophenyl)cyclopropyl]ethyl]-2-oxo-6-phenylpyrazin-1-yl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)acetamide

2-[3-[2-[1-(3-chlorophenyl)cyclopropyl]ethyl]-2-oxo-6-phenylpyrazin-1-yl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)acetamide (PubChem CID 158925148) has the molecular formula C31H28ClN5O2 and a molecular weight of 538.05 g/mol. Its IUPAC name is 2-[3-[2-[1-(3-chlorophenyl)cyclopropyl]ethyl]-2-oxo-6-phenylpyrazin-1-yl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)acetamide.

Molecular Properties

• Compound Name: 2-[3-[2-[1-(3-chlorophenyl)cyclopropyl]ethyl]-2-oxo-6-phenylpyrazin-1-yl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)acetamide
• PubChem CID: 158925148
• Molecular Formula: C31H28ClN5O2
• Molecular Weight: 538.05 g/mol
• Exact Mass: 537.19
• IUPAC Name: 2-[3-[2-[1-(3-chlorophenyl)cyclopropyl]ethyl]-2-oxo-6-phenylpyrazin-1-yl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)acetamide
• SMILES: O=C(Cn1c(-c2ccccc2)cnc(CCC2(c3cccc(Cl)c3)CC2)c1=O)NCc1cc2cnccc2[nH]1
• InChI: InChI=1S/C31H28ClN5O2/c32-24-8-4-7-23(16-24)31(12-13-31)11-9-27-30(39)37(28(19-34-27)21-5-2-1-3-6-21)20-29(38)35-18-25-15-22-17-33-14-10-26(22)36-25/h1-8,10,14-17,19,36H,9,11-13,18,20H2,(H,35,38)
• InChIKey: JIIOYFKDDIMKJE-UHFFFAOYSA-N
• XLogP: 5.42
• TPSA: 92.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.05
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[1-(3-chlorophenyl)cyclopropyl]ethyl]-2-oxo-6-phenylpyrazin-1-yl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)acetamide?

The IUPAC name of 2-[3-[2-[1-(3-chlorophenyl)cyclopropyl]ethyl]-2-oxo-6-phenylpyrazin-1-yl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)acetamide (CID 158925148) is 2-[3-[2-[1-(3-chlorophenyl)cyclopropyl]ethyl]-2-oxo-6-phenylpyrazin-1-yl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)acetamide.

What is the SMILES notation for 2-[3-[2-[1-(3-chlorophenyl)cyclopropyl]ethyl]-2-oxo-6-phenylpyrazin-1-yl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)acetamide?

The canonical SMILES for 2-[3-[2-[1-(3-chlorophenyl)cyclopropyl]ethyl]-2-oxo-6-phenylpyrazin-1-yl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)acetamide is O=C(Cn1c(-c2ccccc2)cnc(CCC2(c3cccc(Cl)c3)CC2)c1=O)NCc1cc2cnccc2[nH]1.

What is the InChIKey of 2-[3-[2-[1-(3-chlorophenyl)cyclopropyl]ethyl]-2-oxo-6-phenylpyrazin-1-yl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)acetamide?

The InChIKey is JIIOYFKDDIMKJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28ClN5O2/c32-24-8-4-7-23(16-24)31(12-13-31)11-9-27-30(39)37(28(19-34-27)21-5-2-1-3-6-21)20-29(38)35-18-25-15-22-17-33-14-10-26(22)36-25/h1-8,10,14-17,19,36H,9,11-13,18,20H2,(H,35,38).

What are the key properties of 2-[3-[2-[1-(3-chlorophenyl)cyclopropyl]ethyl]-2-oxo-6-phenylpyrazin-1-yl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)acetamide?

2-[3-[2-[1-(3-chlorophenyl)cyclopropyl]ethyl]-2-oxo-6-phenylpyrazin-1-yl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)acetamide has a molecular weight of 538.05 g/mol, XLogP of 5.42, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[2-[1-(3-chlorophenyl)cyclopropyl]ethyl]-2-oxo-6-phenylpyrazin-1-yl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)acetamide is sourced from PubChem (CID 158925148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).