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

C28H26F2N6O2 — CID 157183084

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

6-[1-(difluoromethyl)pyrazol-4-yl]-1-[2-oxo-4-(1H-pyrrolo[3,2-c]pyridin-2-yl)butyl]-3-(3-phenylpropyl)pyrazin-2-one (PubChem CID 157183084) has the molecular formula C28H26F2N6O2 and a molecular weight of 516.55 g/mol. Its IUPAC name is 6-[1-(difluoromethyl)pyrazol-4-yl]-1-[2-oxo-4-(1H-pyrrolo[3,2-c]pyridin-2-yl)butyl]-3-(3-phenylpropyl)pyrazin-2-one.

Molecular Properties

• Compound Name: 6-[1-(difluoromethyl)pyrazol-4-yl]-1-[2-oxo-4-(1H-pyrrolo[3,2-c]pyridin-2-yl)butyl]-3-(3-phenylpropyl)pyrazin-2-one
• PubChem CID: 157183084
• Molecular Formula: C28H26F2N6O2
• Molecular Weight: 516.55 g/mol
• Exact Mass: 516.21
• IUPAC Name: 6-[1-(difluoromethyl)pyrazol-4-yl]-1-[2-oxo-4-(1H-pyrrolo[3,2-c]pyridin-2-yl)butyl]-3-(3-phenylpropyl)pyrazin-2-one
• SMILES: O=C(CCc1cc2cnccc2[nH]1)Cn1c(-c2cnn(C(F)F)c2)cnc(CCCc2ccccc2)c1=O
• InChI: InChI=1S/C28H26F2N6O2/c29-28(30)36-17-21(15-33-36)26-16-32-25(8-4-7-19-5-2-1-3-6-19)27(38)35(26)18-23(37)10-9-22-13-20-14-31-12-11-24(20)34-22/h1-3,5-6,11-17,28,34H,4,7-10,18H2
• InChIKey: AOUCVLYHOWIMIZ-UHFFFAOYSA-N
• XLogP: 4.76
• TPSA: 98.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.55
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 6-[1-(difluoromethyl)pyrazol-4-yl]-1-[2-oxo-4-(1H-pyrrolo[3,2-c]pyridin-2-yl)butyl]-3-(3-phenylpropyl)pyrazin-2-one (CID 157183084) is 6-[1-(difluoromethyl)pyrazol-4-yl]-1-[2-oxo-4-(1H-pyrrolo[3,2-c]pyridin-2-yl)butyl]-3-(3-phenylpropyl)pyrazin-2-one.

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

The canonical SMILES for 6-[1-(difluoromethyl)pyrazol-4-yl]-1-[2-oxo-4-(1H-pyrrolo[3,2-c]pyridin-2-yl)butyl]-3-(3-phenylpropyl)pyrazin-2-one is O=C(CCc1cc2cnccc2[nH]1)Cn1c(-c2cnn(C(F)F)c2)cnc(CCCc2ccccc2)c1=O.

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

The InChIKey is AOUCVLYHOWIMIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F2N6O2/c29-28(30)36-17-21(15-33-36)26-16-32-25(8-4-7-19-5-2-1-3-6-19)27(38)35(26)18-23(37)10-9-22-13-20-14-31-12-11-24(20)34-22/h1-3,5-6,11-17,28,34H,4,7-10,18H2.

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

6-[1-(difluoromethyl)pyrazol-4-yl]-1-[2-oxo-4-(1H-pyrrolo[3,2-c]pyridin-2-yl)butyl]-3-(3-phenylpropyl)pyrazin-2-one has a molecular weight of 516.55 g/mol, XLogP of 4.76, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[1-(difluoromethyl)pyrazol-4-yl]-1-[2-oxo-4-(1H-pyrrolo[3,2-c]pyridin-2-yl)butyl]-3-(3-phenylpropyl)pyrazin-2-one is sourced from PubChem (CID 157183084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).