methyl 4-[5-[1-[[4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]amino]-1-oxobutan-2-yl]-1-methylpyrazol-3-yl]benzoate

C29H34F2N4O4 — CID 123179227

About methyl 4-[5-[1-[[4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]amino]-1-oxobutan-2-yl]-1-methylpyrazol-3-yl]benzoate

methyl 4-[5-[1-[[4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]amino]-1-oxobutan-2-yl]-1-methylpyrazol-3-yl]benzoate (PubChem CID 123179227) has the molecular formula C29H34F2N4O4 and a molecular weight of 540.61 g/mol. Its IUPAC name is methyl 4-[5-[1-[[4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]amino]-1-oxobutan-2-yl]-1-methylpyrazol-3-yl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[5-[1-[[4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]amino]-1-oxobutan-2-yl]-1-methylpyrazol-3-yl]benzoate
• PubChem CID: 123179227
• Molecular Formula: C29H34F2N4O4
• Molecular Weight: 540.61 g/mol
• Exact Mass: 540.25
• IUPAC Name: methyl 4-[5-[1-[[4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]amino]-1-oxobutan-2-yl]-1-methylpyrazol-3-yl]benzoate
• SMILES: CCC(C(=O)NC1CN(CCOC)CC1c1ccc(F)c(F)c1)c1cc(-c2ccc(C(=O)OC)cc2)nn1C
• InChI: InChI=1S/C29H34F2N4O4/c1-5-21(27-15-25(33-34(27)2)18-6-8-19(9-7-18)29(37)39-4)28(36)32-26-17-35(12-13-38-3)16-22(26)20-10-11-23(30)24(31)14-20/h6-11,14-15,21-22,26H,5,12-13,16-17H2,1-4H3,(H,32,36)
• InChIKey: RCXPFSQIVIGKRU-UHFFFAOYSA-N
• XLogP: 3.88
• TPSA: 85.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.61
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-[1-[[4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]amino]-1-oxobutan-2-yl]-1-methylpyrazol-3-yl]benzoate?

The IUPAC name of methyl 4-[5-[1-[[4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]amino]-1-oxobutan-2-yl]-1-methylpyrazol-3-yl]benzoate (CID 123179227) is methyl 4-[5-[1-[[4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]amino]-1-oxobutan-2-yl]-1-methylpyrazol-3-yl]benzoate.

What is the SMILES notation for methyl 4-[5-[1-[[4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]amino]-1-oxobutan-2-yl]-1-methylpyrazol-3-yl]benzoate?

The canonical SMILES for methyl 4-[5-[1-[[4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]amino]-1-oxobutan-2-yl]-1-methylpyrazol-3-yl]benzoate is CCC(C(=O)NC1CN(CCOC)CC1c1ccc(F)c(F)c1)c1cc(-c2ccc(C(=O)OC)cc2)nn1C.

What is the InChIKey of methyl 4-[5-[1-[[4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]amino]-1-oxobutan-2-yl]-1-methylpyrazol-3-yl]benzoate?

The InChIKey is RCXPFSQIVIGKRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34F2N4O4/c1-5-21(27-15-25(33-34(27)2)18-6-8-19(9-7-18)29(37)39-4)28(36)32-26-17-35(12-13-38-3)16-22(26)20-10-11-23(30)24(31)14-20/h6-11,14-15,21-22,26H,5,12-13,16-17H2,1-4H3,(H,32,36).

What are the key properties of methyl 4-[5-[1-[[4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]amino]-1-oxobutan-2-yl]-1-methylpyrazol-3-yl]benzoate?

methyl 4-[5-[1-[[4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]amino]-1-oxobutan-2-yl]-1-methylpyrazol-3-yl]benzoate has a molecular weight of 540.61 g/mol, XLogP of 3.88, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[5-[1-[[4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]amino]-1-oxobutan-2-yl]-1-methylpyrazol-3-yl]benzoate is sourced from PubChem (CID 123179227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).