2-[6-[1-(difluoromethyl)pyrazol-4-yl]-2-oxo-3-(3-phenylpropyl)pyrazin-1-yl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)acetamide

C27H25F2N7O2 — CID 159185345

About 2-[6-[1-(difluoromethyl)pyrazol-4-yl]-2-oxo-3-(3-phenylpropyl)pyrazin-1-yl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)acetamide

2-[6-[1-(difluoromethyl)pyrazol-4-yl]-2-oxo-3-(3-phenylpropyl)pyrazin-1-yl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)acetamide (PubChem CID 159185345) has the molecular formula C27H25F2N7O2 and a molecular weight of 517.54 g/mol. Its IUPAC name is 2-[6-[1-(difluoromethyl)pyrazol-4-yl]-2-oxo-3-(3-phenylpropyl)pyrazin-1-yl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)acetamide.

Molecular Properties

• Compound Name: 2-[6-[1-(difluoromethyl)pyrazol-4-yl]-2-oxo-3-(3-phenylpropyl)pyrazin-1-yl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)acetamide
• PubChem CID: 159185345
• Molecular Formula: C27H25F2N7O2
• Molecular Weight: 517.54 g/mol
• Exact Mass: 517.20
• IUPAC Name: 2-[6-[1-(difluoromethyl)pyrazol-4-yl]-2-oxo-3-(3-phenylpropyl)pyrazin-1-yl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)acetamide
• SMILES: O=C(Cn1c(-c2cnn(C(F)F)c2)cnc(CCCc2ccccc2)c1=O)NCc1cc2cnccc2[nH]1
• InChI: InChI=1S/C27H25F2N7O2/c28-27(29)36-16-20(13-33-36)24-15-31-23(8-4-7-18-5-2-1-3-6-18)26(38)35(24)17-25(37)32-14-21-11-19-12-30-10-9-22(19)34-21/h1-3,5-6,9-13,15-16,27,34H,4,7-8,14,17H2,(H,32,37)
• InChIKey: KNKNTFSIPKXZHP-UHFFFAOYSA-N
• XLogP: 3.87
• TPSA: 110.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.54
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[6-[1-(difluoromethyl)pyrazol-4-yl]-2-oxo-3-(3-phenylpropyl)pyrazin-1-yl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)acetamide?

The IUPAC name of 2-[6-[1-(difluoromethyl)pyrazol-4-yl]-2-oxo-3-(3-phenylpropyl)pyrazin-1-yl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)acetamide (CID 159185345) is 2-[6-[1-(difluoromethyl)pyrazol-4-yl]-2-oxo-3-(3-phenylpropyl)pyrazin-1-yl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)acetamide.

What is the SMILES notation for 2-[6-[1-(difluoromethyl)pyrazol-4-yl]-2-oxo-3-(3-phenylpropyl)pyrazin-1-yl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)acetamide?

The canonical SMILES for 2-[6-[1-(difluoromethyl)pyrazol-4-yl]-2-oxo-3-(3-phenylpropyl)pyrazin-1-yl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)acetamide is O=C(Cn1c(-c2cnn(C(F)F)c2)cnc(CCCc2ccccc2)c1=O)NCc1cc2cnccc2[nH]1.

What is the InChIKey of 2-[6-[1-(difluoromethyl)pyrazol-4-yl]-2-oxo-3-(3-phenylpropyl)pyrazin-1-yl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)acetamide?

The InChIKey is KNKNTFSIPKXZHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F2N7O2/c28-27(29)36-16-20(13-33-36)24-15-31-23(8-4-7-18-5-2-1-3-6-18)26(38)35(24)17-25(37)32-14-21-11-19-12-30-10-9-22(19)34-21/h1-3,5-6,9-13,15-16,27,34H,4,7-8,14,17H2,(H,32,37).

What are the key properties of 2-[6-[1-(difluoromethyl)pyrazol-4-yl]-2-oxo-3-(3-phenylpropyl)pyrazin-1-yl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)acetamide?

2-[6-[1-(difluoromethyl)pyrazol-4-yl]-2-oxo-3-(3-phenylpropyl)pyrazin-1-yl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)acetamide has a molecular weight of 517.54 g/mol, XLogP of 3.87, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[1-(difluoromethyl)pyrazol-4-yl]-2-oxo-3-(3-phenylpropyl)pyrazin-1-yl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)acetamide is sourced from PubChem (CID 159185345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).