3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-7-methyl-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]imidazo[4,5-c]pyridin-2-one

C₂₈H₂₇FN₄O₄ — CID 129031900

About 3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-7-methyl-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]imidazo[4,5-c]pyridin-2-one

3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-7-methyl-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]imidazo[4,5-c]pyridin-2-one (PubChem CID 129031900) has the molecular formula C₂₈H₂₇FN₄O₄ and a molecular weight of 502.55 g/mol. Its IUPAC name is 3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-7-methyl-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]imidazo[4,5-c]pyridin-2-one.

Molecular Properties

• Compound Name: 3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-7-methyl-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]imidazo[4,5-c]pyridin-2-one
• PubChem CID: 129031900
• Molecular Formula: C₂₈H₂₇FN₄O₄
• Molecular Weight: 502.55 g/mol
• Exact Mass: 502.20
• IUPAC Name: 3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-7-methyl-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]imidazo[4,5-c]pyridin-2-one
• SMILES: C=CC(=O)N1CCC[C@@H](n2c(=O)n(-c3ccc(Oc4cccc(OC)c4F)cc3)c3cncc(C)c32)C1
• InChI: InChI=1S/C28H27FN4O4/c1-4-25(34)31-14-6-7-20(17-31)33-27-18(2)15-30-16-22(27)32(28(33)35)19-10-12-21(13-11-19)37-24-9-5-8-23(36-3)26(24)29/h4-5,8-13,15-16,20H,1,6-7,14,17H2,2-3H3/t20-/m1/s1
• InChIKey: ZRXGLVKERDOVKM-HXUWFJFHSA-N
• XLogP: 4.79
• TPSA: 78.59 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.55
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-7-methyl-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]imidazo[4,5-c]pyridin-2-one?

The IUPAC name of 3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-7-methyl-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]imidazo[4,5-c]pyridin-2-one (CID 129031900) is 3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-7-methyl-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]imidazo[4,5-c]pyridin-2-one.

What is the SMILES notation for 3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-7-methyl-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]imidazo[4,5-c]pyridin-2-one?

The canonical SMILES for 3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-7-methyl-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]imidazo[4,5-c]pyridin-2-one is C=CC(=O)N1CCC[C@@H](n2c(=O)n(-c3ccc(Oc4cccc(OC)c4F)cc3)c3cncc(C)c32)C1.

What is the InChIKey of 3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-7-methyl-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]imidazo[4,5-c]pyridin-2-one?

The InChIKey is ZRXGLVKERDOVKM-HXUWFJFHSA-N. The full InChI is InChI=1S/C28H27FN4O4/c1-4-25(34)31-14-6-7-20(17-31)33-27-18(2)15-30-16-22(27)32(28(33)35)19-10-12-21(13-11-19)37-24-9-5-8-23(36-3)26(24)29/h4-5,8-13,15-16,20H,1,6-7,14,17H2,2-3H3/t20-/m1/s1.

What are the key properties of 3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-7-methyl-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]imidazo[4,5-c]pyridin-2-one?

3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-7-methyl-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]imidazo[4,5-c]pyridin-2-one has a molecular weight of 502.55 g/mol, XLogP of 4.79, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-7-methyl-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]imidazo[4,5-c]pyridin-2-one is sourced from PubChem (CID 129031900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 129031900 — identifiers, structure, computed properties (public domain)

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