propan-2-yl 4-bromo-3-[[3-(1,3-dioxoisoindol-2-yl)-2,2-difluoropropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[(4-fluorophenyl)methyl]pyridine-2-carboxylate

C32H31BrF3N3O6 — CID 59158338

About propan-2-yl 4-bromo-3-[[3-(1,3-dioxoisoindol-2-yl)-2,2-difluoropropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[(4-fluorophenyl)methyl]pyridine-2-carboxylate

propan-2-yl 4-bromo-3-[[3-(1,3-dioxoisoindol-2-yl)-2,2-difluoropropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[(4-fluorophenyl)methyl]pyridine-2-carboxylate (PubChem CID 59158338) has the molecular formula C32H31BrF3N3O6 and a molecular weight of 690.51 g/mol. Its IUPAC name is propan-2-yl 4-bromo-3-[[3-(1,3-dioxoisoindol-2-yl)-2,2-difluoropropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[(4-fluorophenyl)methyl]pyridine-2-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl 4-bromo-3-[[3-(1,3-dioxoisoindol-2-yl)-2,2-difluoropropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[(4-fluorophenyl)methyl]pyridine-2-carboxylate
• PubChem CID: 59158338
• Molecular Formula: C32H31BrF3N3O6
• Molecular Weight: 690.51 g/mol
• Exact Mass: 689.13
• IUPAC Name: propan-2-yl 4-bromo-3-[[3-(1,3-dioxoisoindol-2-yl)-2,2-difluoropropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[(4-fluorophenyl)methyl]pyridine-2-carboxylate
• SMILES: CC(C)OC(=O)c1ncc(Cc2ccc(F)cc2)c(Br)c1N(CC(F)(F)CN1C(=O)c2ccccc2C1=O)C(=O)OC(C)(C)C
• InChI: InChI=1S/C32H31BrF3N3O6/c1-18(2)44-29(42)25-26(24(33)20(15-37-25)14-19-10-12-21(34)13-11-19)38(30(43)45-31(3,4)5)16-32(35,36)17-39-27(40)22-8-6-7-9-23(22)28(39)41/h6-13,15,18H,14,16-17H2,1-5H3
• InChIKey: SMUVADQEZLCHHB-UHFFFAOYSA-N
• XLogP: 6.81
• TPSA: 106.11 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	690.51
LogP ≤ 5	6.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-bromo-3-[[3-(1,3-dioxoisoindol-2-yl)-2,2-difluoropropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[(4-fluorophenyl)methyl]pyridine-2-carboxylate?

The IUPAC name of propan-2-yl 4-bromo-3-[[3-(1,3-dioxoisoindol-2-yl)-2,2-difluoropropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[(4-fluorophenyl)methyl]pyridine-2-carboxylate (CID 59158338) is propan-2-yl 4-bromo-3-[[3-(1,3-dioxoisoindol-2-yl)-2,2-difluoropropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[(4-fluorophenyl)methyl]pyridine-2-carboxylate.

What is the SMILES notation for propan-2-yl 4-bromo-3-[[3-(1,3-dioxoisoindol-2-yl)-2,2-difluoropropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[(4-fluorophenyl)methyl]pyridine-2-carboxylate?

The canonical SMILES for propan-2-yl 4-bromo-3-[[3-(1,3-dioxoisoindol-2-yl)-2,2-difluoropropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[(4-fluorophenyl)methyl]pyridine-2-carboxylate is CC(C)OC(=O)c1ncc(Cc2ccc(F)cc2)c(Br)c1N(CC(F)(F)CN1C(=O)c2ccccc2C1=O)C(=O)OC(C)(C)C.

What is the InChIKey of propan-2-yl 4-bromo-3-[[3-(1,3-dioxoisoindol-2-yl)-2,2-difluoropropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[(4-fluorophenyl)methyl]pyridine-2-carboxylate?

The InChIKey is SMUVADQEZLCHHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31BrF3N3O6/c1-18(2)44-29(42)25-26(24(33)20(15-37-25)14-19-10-12-21(34)13-11-19)38(30(43)45-31(3,4)5)16-32(35,36)17-39-27(40)22-8-6-7-9-23(22)28(39)41/h6-13,15,18H,14,16-17H2,1-5H3.

What are the key properties of propan-2-yl 4-bromo-3-[[3-(1,3-dioxoisoindol-2-yl)-2,2-difluoropropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[(4-fluorophenyl)methyl]pyridine-2-carboxylate?

propan-2-yl 4-bromo-3-[[3-(1,3-dioxoisoindol-2-yl)-2,2-difluoropropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[(4-fluorophenyl)methyl]pyridine-2-carboxylate has a molecular weight of 690.51 g/mol, XLogP of 6.81, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 4-bromo-3-[[3-(1,3-dioxoisoindol-2-yl)-2,2-difluoropropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[(4-fluorophenyl)methyl]pyridine-2-carboxylate is sourced from PubChem (CID 59158338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).