8-[6-[2-[(3S)-3-(difluoromethoxy)pyrrolidin-1-yl]ethoxymethyl]-3-pyridinyl]-3-methyl-1-(oxan-4-yl)imidazo[4,5-c]cinnolin-2-one

C28H32F2N6O4 — CID 170648191

About 8-[6-[2-[(3S)-3-(difluoromethoxy)pyrrolidin-1-yl]ethoxymethyl]-3-pyridinyl]-3-methyl-1-(oxan-4-yl)imidazo[4,5-c]cinnolin-2-one

8-[6-[2-[(3S)-3-(difluoromethoxy)pyrrolidin-1-yl]ethoxymethyl]-3-pyridinyl]-3-methyl-1-(oxan-4-yl)imidazo[4,5-c]cinnolin-2-one (PubChem CID 170648191) has the molecular formula C28H32F2N6O4 and a molecular weight of 554.60 g/mol. Its IUPAC name is 8-[6-[2-[(3S)-3-(difluoromethoxy)pyrrolidin-1-yl]ethoxymethyl]-3-pyridinyl]-3-methyl-1-(oxan-4-yl)imidazo[4,5-c]cinnolin-2-one.

Molecular Properties

• Compound Name: 8-[6-[2-[(3S)-3-(difluoromethoxy)pyrrolidin-1-yl]ethoxymethyl]-3-pyridinyl]-3-methyl-1-(oxan-4-yl)imidazo[4,5-c]cinnolin-2-one
• PubChem CID: 170648191
• Molecular Formula: C28H32F2N6O4
• Molecular Weight: 554.60 g/mol
• Exact Mass: 554.25
• IUPAC Name: 8-[6-[2-[(3S)-3-(difluoromethoxy)pyrrolidin-1-yl]ethoxymethyl]-3-pyridinyl]-3-methyl-1-(oxan-4-yl)imidazo[4,5-c]cinnolin-2-one
• SMILES: Cn1c(=O)n(C2CCOCC2)c2c3cc(-c4ccc(COCCN5CC[C@H](OC(F)F)C5)nc4)ccc3nnc21
• InChI: InChI=1S/C28H32F2N6O4/c1-34-26-25(36(28(34)37)21-7-11-38-12-8-21)23-14-18(3-5-24(23)32-33-26)19-2-4-20(31-15-19)17-39-13-10-35-9-6-22(16-35)40-27(29)30/h2-5,14-15,21-22,27H,6-13,16-17H2,1H3/t22-/m0/s1
• InChIKey: YIISGNAECSBBFX-QFIPXVFZSA-N
• XLogP: 3.53
• TPSA: 96.53 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.60
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-[6-[2-[(3S)-3-(difluoromethoxy)pyrrolidin-1-yl]ethoxymethyl]-3-pyridinyl]-3-methyl-1-(oxan-4-yl)imidazo[4,5-c]cinnolin-2-one?

The IUPAC name of 8-[6-[2-[(3S)-3-(difluoromethoxy)pyrrolidin-1-yl]ethoxymethyl]-3-pyridinyl]-3-methyl-1-(oxan-4-yl)imidazo[4,5-c]cinnolin-2-one (CID 170648191) is 8-[6-[2-[(3S)-3-(difluoromethoxy)pyrrolidin-1-yl]ethoxymethyl]-3-pyridinyl]-3-methyl-1-(oxan-4-yl)imidazo[4,5-c]cinnolin-2-one.

What is the SMILES notation for 8-[6-[2-[(3S)-3-(difluoromethoxy)pyrrolidin-1-yl]ethoxymethyl]-3-pyridinyl]-3-methyl-1-(oxan-4-yl)imidazo[4,5-c]cinnolin-2-one?

The canonical SMILES for 8-[6-[2-[(3S)-3-(difluoromethoxy)pyrrolidin-1-yl]ethoxymethyl]-3-pyridinyl]-3-methyl-1-(oxan-4-yl)imidazo[4,5-c]cinnolin-2-one is Cn1c(=O)n(C2CCOCC2)c2c3cc(-c4ccc(COCCN5CC[C@H](OC(F)F)C5)nc4)ccc3nnc21.

What is the InChIKey of 8-[6-[2-[(3S)-3-(difluoromethoxy)pyrrolidin-1-yl]ethoxymethyl]-3-pyridinyl]-3-methyl-1-(oxan-4-yl)imidazo[4,5-c]cinnolin-2-one?

The InChIKey is YIISGNAECSBBFX-QFIPXVFZSA-N. The full InChI is InChI=1S/C28H32F2N6O4/c1-34-26-25(36(28(34)37)21-7-11-38-12-8-21)23-14-18(3-5-24(23)32-33-26)19-2-4-20(31-15-19)17-39-13-10-35-9-6-22(16-35)40-27(29)30/h2-5,14-15,21-22,27H,6-13,16-17H2,1H3/t22-/m0/s1.

What are the key properties of 8-[6-[2-[(3S)-3-(difluoromethoxy)pyrrolidin-1-yl]ethoxymethyl]-3-pyridinyl]-3-methyl-1-(oxan-4-yl)imidazo[4,5-c]cinnolin-2-one?

8-[6-[2-[(3S)-3-(difluoromethoxy)pyrrolidin-1-yl]ethoxymethyl]-3-pyridinyl]-3-methyl-1-(oxan-4-yl)imidazo[4,5-c]cinnolin-2-one has a molecular weight of 554.60 g/mol, XLogP of 3.53, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[6-[2-[(3S)-3-(difluoromethoxy)pyrrolidin-1-yl]ethoxymethyl]-3-pyridinyl]-3-methyl-1-(oxan-4-yl)imidazo[4,5-c]cinnolin-2-one is sourced from PubChem (CID 170648191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).