propan-2-yl 4-chloro-3-[[3-(1,3-dioxoisoindol-2-yl)-2,2-difluoropropyl]-(3-ethoxy-3-oxopropanoyl)amino]-5-[(4-fluorophenyl)methyl]pyridine-2-carboxylate

C32H29ClF3N3O7 — CID 59158490

About propan-2-yl 4-chloro-3-[[3-(1,3-dioxoisoindol-2-yl)-2,2-difluoropropyl]-(3-ethoxy-3-oxopropanoyl)amino]-5-[(4-fluorophenyl)methyl]pyridine-2-carboxylate

propan-2-yl 4-chloro-3-[[3-(1,3-dioxoisoindol-2-yl)-2,2-difluoropropyl]-(3-ethoxy-3-oxopropanoyl)amino]-5-[(4-fluorophenyl)methyl]pyridine-2-carboxylate (PubChem CID 59158490) has the molecular formula C32H29ClF3N3O7 and a molecular weight of 660.05 g/mol. Its IUPAC name is propan-2-yl 4-chloro-3-[[3-(1,3-dioxoisoindol-2-yl)-2,2-difluoropropyl]-(3-ethoxy-3-oxopropanoyl)amino]-5-[(4-fluorophenyl)methyl]pyridine-2-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl 4-chloro-3-[[3-(1,3-dioxoisoindol-2-yl)-2,2-difluoropropyl]-(3-ethoxy-3-oxopropanoyl)amino]-5-[(4-fluorophenyl)methyl]pyridine-2-carboxylate
• PubChem CID: 59158490
• Molecular Formula: C32H29ClF3N3O7
• Molecular Weight: 660.05 g/mol
• Exact Mass: 659.16
• IUPAC Name: propan-2-yl 4-chloro-3-[[3-(1,3-dioxoisoindol-2-yl)-2,2-difluoropropyl]-(3-ethoxy-3-oxopropanoyl)amino]-5-[(4-fluorophenyl)methyl]pyridine-2-carboxylate
• SMILES: CCOC(=O)CC(=O)N(CC(F)(F)CN1C(=O)c2ccccc2C1=O)c1c(C(=O)OC(C)C)ncc(Cc2ccc(F)cc2)c1Cl
• InChI: InChI=1S/C32H29ClF3N3O7/c1-4-45-25(41)14-24(40)38(16-32(35,36)17-39-29(42)22-7-5-6-8-23(22)30(39)43)28-26(33)20(13-19-9-11-21(34)12-10-19)15-37-27(28)31(44)46-18(2)3/h5-12,15,18H,4,13-14,16-17H2,1-3H3
• InChIKey: ZUVNCKAMQTUKDU-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 123.18 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.05
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of propan-2-yl 4-chloro-3-[[3-(1,3-dioxoisoindol-2-yl)-2,2-difluoropropyl]-(3-ethoxy-3-oxopropanoyl)amino]-5-[(4-fluorophenyl)methyl]pyridine-2-carboxylate (CID 59158490) is propan-2-yl 4-chloro-3-[[3-(1,3-dioxoisoindol-2-yl)-2,2-difluoropropyl]-(3-ethoxy-3-oxopropanoyl)amino]-5-[(4-fluorophenyl)methyl]pyridine-2-carboxylate.

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

The canonical SMILES for propan-2-yl 4-chloro-3-[[3-(1,3-dioxoisoindol-2-yl)-2,2-difluoropropyl]-(3-ethoxy-3-oxopropanoyl)amino]-5-[(4-fluorophenyl)methyl]pyridine-2-carboxylate is CCOC(=O)CC(=O)N(CC(F)(F)CN1C(=O)c2ccccc2C1=O)c1c(C(=O)OC(C)C)ncc(Cc2ccc(F)cc2)c1Cl.

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

The InChIKey is ZUVNCKAMQTUKDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29ClF3N3O7/c1-4-45-25(41)14-24(40)38(16-32(35,36)17-39-29(42)22-7-5-6-8-23(22)30(39)43)28-26(33)20(13-19-9-11-21(34)12-10-19)15-37-27(28)31(44)46-18(2)3/h5-12,15,18H,4,13-14,16-17H2,1-3H3.

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

propan-2-yl 4-chloro-3-[[3-(1,3-dioxoisoindol-2-yl)-2,2-difluoropropyl]-(3-ethoxy-3-oxopropanoyl)amino]-5-[(4-fluorophenyl)methyl]pyridine-2-carboxylate has a molecular weight of 660.05 g/mol, XLogP of 5.25, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 4-chloro-3-[[3-(1,3-dioxoisoindol-2-yl)-2,2-difluoropropyl]-(3-ethoxy-3-oxopropanoyl)amino]-5-[(4-fluorophenyl)methyl]pyridine-2-carboxylate is sourced from PubChem (CID 59158490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).