1-[1-[4-(5-cyano-3-pyridinyl)-2-methoxyphenyl]ethyl]-3-[3-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-2-fluoro-4-formylphenyl]urea

C30H29FN6O5 — CID 176565190

About 1-[1-[4-(5-cyano-3-pyridinyl)-2-methoxyphenyl]ethyl]-3-[3-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-2-fluoro-4-formylphenyl]urea

1-[1-[4-(5-cyano-3-pyridinyl)-2-methoxyphenyl]ethyl]-3-[3-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-2-fluoro-4-formylphenyl]urea (PubChem CID 176565190) has the molecular formula C30H29FN6O5 and a molecular weight of 572.60 g/mol. Its IUPAC name is 1-[1-[4-(5-cyano-3-pyridinyl)-2-methoxyphenyl]ethyl]-3-[3-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-2-fluoro-4-formylphenyl]urea.

Molecular Properties

• Compound Name: 1-[1-[4-(5-cyano-3-pyridinyl)-2-methoxyphenyl]ethyl]-3-[3-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-2-fluoro-4-formylphenyl]urea
• PubChem CID: 176565190
• Molecular Formula: C30H29FN6O5
• Molecular Weight: 572.60 g/mol
• Exact Mass: 572.22
• IUPAC Name: 1-[1-[4-(5-cyano-3-pyridinyl)-2-methoxyphenyl]ethyl]-3-[3-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-2-fluoro-4-formylphenyl]urea
• SMILES: COc1cc(-c2cncc(C#N)c2)ccc1C(C)NC(=O)Nc1ccc(C=O)c(CN(C)C2CCC(=O)NC2=O)c1F
• InChI: InChI=1S/C30H29FN6O5/c1-17(22-6-4-19(11-26(22)42-3)21-10-18(12-32)13-33-14-21)34-30(41)35-24-7-5-20(16-38)23(28(24)31)15-37(2)25-8-9-27(39)36-29(25)40/h4-7,10-11,13-14,16-17,25H,8-9,15H2,1-3H3,(H2,34,35,41)(H,36,39,40)
• InChIKey: ZJCNVTOJSUFTMV-UHFFFAOYSA-N
• XLogP: 3.70
• TPSA: 153.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.60
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[1-[4-(5-cyano-3-pyridinyl)-2-methoxyphenyl]ethyl]-3-[3-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-2-fluoro-4-formylphenyl]urea?

The IUPAC name of 1-[1-[4-(5-cyano-3-pyridinyl)-2-methoxyphenyl]ethyl]-3-[3-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-2-fluoro-4-formylphenyl]urea (CID 176565190) is 1-[1-[4-(5-cyano-3-pyridinyl)-2-methoxyphenyl]ethyl]-3-[3-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-2-fluoro-4-formylphenyl]urea.

What is the SMILES notation for 1-[1-[4-(5-cyano-3-pyridinyl)-2-methoxyphenyl]ethyl]-3-[3-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-2-fluoro-4-formylphenyl]urea?

The canonical SMILES for 1-[1-[4-(5-cyano-3-pyridinyl)-2-methoxyphenyl]ethyl]-3-[3-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-2-fluoro-4-formylphenyl]urea is COc1cc(-c2cncc(C#N)c2)ccc1C(C)NC(=O)Nc1ccc(C=O)c(CN(C)C2CCC(=O)NC2=O)c1F.

What is the InChIKey of 1-[1-[4-(5-cyano-3-pyridinyl)-2-methoxyphenyl]ethyl]-3-[3-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-2-fluoro-4-formylphenyl]urea?

The InChIKey is ZJCNVTOJSUFTMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29FN6O5/c1-17(22-6-4-19(11-26(22)42-3)21-10-18(12-32)13-33-14-21)34-30(41)35-24-7-5-20(16-38)23(28(24)31)15-37(2)25-8-9-27(39)36-29(25)40/h4-7,10-11,13-14,16-17,25H,8-9,15H2,1-3H3,(H2,34,35,41)(H,36,39,40).

What are the key properties of 1-[1-[4-(5-cyano-3-pyridinyl)-2-methoxyphenyl]ethyl]-3-[3-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-2-fluoro-4-formylphenyl]urea?

1-[1-[4-(5-cyano-3-pyridinyl)-2-methoxyphenyl]ethyl]-3-[3-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-2-fluoro-4-formylphenyl]urea has a molecular weight of 572.60 g/mol, XLogP of 3.70, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[4-(5-cyano-3-pyridinyl)-2-methoxyphenyl]ethyl]-3-[3-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-2-fluoro-4-formylphenyl]urea is sourced from PubChem (CID 176565190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).