4-[5-[2-[[(2S,3R,5S)-2-(3,4-difluorophenyl)-5-(2-methoxyethyl)pyrrolidin-3-yl]amino]-2-oxoethyl]-4-methyl-1-phenylpyrazol-3-yl]benzoic acid

C32H32F2N4O4 — CID 148611267

About 4-[5-[2-[[(2S,3R,5S)-2-(3,4-difluorophenyl)-5-(2-methoxyethyl)pyrrolidin-3-yl]amino]-2-oxoethyl]-4-methyl-1-phenylpyrazol-3-yl]benzoic acid

4-[5-[2-[[(2S,3R,5S)-2-(3,4-difluorophenyl)-5-(2-methoxyethyl)pyrrolidin-3-yl]amino]-2-oxoethyl]-4-methyl-1-phenylpyrazol-3-yl]benzoic acid (PubChem CID 148611267) has the molecular formula C32H32F2N4O4 and a molecular weight of 574.63 g/mol. Its IUPAC name is 4-[5-[2-[[(2S,3R,5S)-2-(3,4-difluorophenyl)-5-(2-methoxyethyl)pyrrolidin-3-yl]amino]-2-oxoethyl]-4-methyl-1-phenylpyrazol-3-yl]benzoic acid.

Molecular Properties

• Compound Name: 4-[5-[2-[[(2S,3R,5S)-2-(3,4-difluorophenyl)-5-(2-methoxyethyl)pyrrolidin-3-yl]amino]-2-oxoethyl]-4-methyl-1-phenylpyrazol-3-yl]benzoic acid
• PubChem CID: 148611267
• Molecular Formula: C32H32F2N4O4
• Molecular Weight: 574.63 g/mol
• Exact Mass: 574.24
• IUPAC Name: 4-[5-[2-[[(2S,3R,5S)-2-(3,4-difluorophenyl)-5-(2-methoxyethyl)pyrrolidin-3-yl]amino]-2-oxoethyl]-4-methyl-1-phenylpyrazol-3-yl]benzoic acid
• SMILES: COCC[C@@H]1C[C@@H](NC(=O)Cc2c(C)c(-c3ccc(C(=O)O)cc3)nn2-c2ccccc2)[C@H](c2ccc(F)c(F)c2)N1
• InChI: InChI=1S/C32H32F2N4O4/c1-19-28(38(24-6-4-3-5-7-24)37-30(19)20-8-10-21(11-9-20)32(40)41)18-29(39)36-27-17-23(14-15-42-2)35-31(27)22-12-13-25(33)26(34)16-22/h3-13,16,23,27,31,35H,14-15,17-18H2,1-2H3,(H,36,39)(H,40,41)/t23-,27-,31+/m1/s1
• InChIKey: NEKOOLMAUOFPJQ-VDALTMKYSA-N
• XLogP: 4.99
• TPSA: 105.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.63
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[5-[2-[[(2S,3R,5S)-2-(3,4-difluorophenyl)-5-(2-methoxyethyl)pyrrolidin-3-yl]amino]-2-oxoethyl]-4-methyl-1-phenylpyrazol-3-yl]benzoic acid?

The IUPAC name of 4-[5-[2-[[(2S,3R,5S)-2-(3,4-difluorophenyl)-5-(2-methoxyethyl)pyrrolidin-3-yl]amino]-2-oxoethyl]-4-methyl-1-phenylpyrazol-3-yl]benzoic acid (CID 148611267) is 4-[5-[2-[[(2S,3R,5S)-2-(3,4-difluorophenyl)-5-(2-methoxyethyl)pyrrolidin-3-yl]amino]-2-oxoethyl]-4-methyl-1-phenylpyrazol-3-yl]benzoic acid.

What is the SMILES notation for 4-[5-[2-[[(2S,3R,5S)-2-(3,4-difluorophenyl)-5-(2-methoxyethyl)pyrrolidin-3-yl]amino]-2-oxoethyl]-4-methyl-1-phenylpyrazol-3-yl]benzoic acid?

The canonical SMILES for 4-[5-[2-[[(2S,3R,5S)-2-(3,4-difluorophenyl)-5-(2-methoxyethyl)pyrrolidin-3-yl]amino]-2-oxoethyl]-4-methyl-1-phenylpyrazol-3-yl]benzoic acid is COCC[C@@H]1C[C@@H](NC(=O)Cc2c(C)c(-c3ccc(C(=O)O)cc3)nn2-c2ccccc2)[C@H](c2ccc(F)c(F)c2)N1.

What is the InChIKey of 4-[5-[2-[[(2S,3R,5S)-2-(3,4-difluorophenyl)-5-(2-methoxyethyl)pyrrolidin-3-yl]amino]-2-oxoethyl]-4-methyl-1-phenylpyrazol-3-yl]benzoic acid?

The InChIKey is NEKOOLMAUOFPJQ-VDALTMKYSA-N. The full InChI is InChI=1S/C32H32F2N4O4/c1-19-28(38(24-6-4-3-5-7-24)37-30(19)20-8-10-21(11-9-20)32(40)41)18-29(39)36-27-17-23(14-15-42-2)35-31(27)22-12-13-25(33)26(34)16-22/h3-13,16,23,27,31,35H,14-15,17-18H2,1-2H3,(H,36,39)(H,40,41)/t23-,27-,31+/m1/s1.

What are the key properties of 4-[5-[2-[[(2S,3R,5S)-2-(3,4-difluorophenyl)-5-(2-methoxyethyl)pyrrolidin-3-yl]amino]-2-oxoethyl]-4-methyl-1-phenylpyrazol-3-yl]benzoic acid?

4-[5-[2-[[(2S,3R,5S)-2-(3,4-difluorophenyl)-5-(2-methoxyethyl)pyrrolidin-3-yl]amino]-2-oxoethyl]-4-methyl-1-phenylpyrazol-3-yl]benzoic acid has a molecular weight of 574.63 g/mol, XLogP of 4.99, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[2-[[(2S,3R,5S)-2-(3,4-difluorophenyl)-5-(2-methoxyethyl)pyrrolidin-3-yl]amino]-2-oxoethyl]-4-methyl-1-phenylpyrazol-3-yl]benzoic acid is sourced from PubChem (CID 148611267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).