methyl 2-[(2S,3R)-2-(3,4-difluorophenyl)-5-(2-methoxyethyl)-3-[[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]carbamoylamino]pyrrolidin-1-yl]acetate

C31H35F2N7O4 — CID 130355248

About methyl 2-[(2S,3R)-2-(3,4-difluorophenyl)-5-(2-methoxyethyl)-3-[[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]carbamoylamino]pyrrolidin-1-yl]acetate

methyl 2-[(2S,3R)-2-(3,4-difluorophenyl)-5-(2-methoxyethyl)-3-[[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]carbamoylamino]pyrrolidin-1-yl]acetate (PubChem CID 130355248) has the molecular formula C31H35F2N7O4 and a molecular weight of 607.66 g/mol. Its IUPAC name is methyl 2-[(2S,3R)-2-(3,4-difluorophenyl)-5-(2-methoxyethyl)-3-[[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]carbamoylamino]pyrrolidin-1-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[(2S,3R)-2-(3,4-difluorophenyl)-5-(2-methoxyethyl)-3-[[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]carbamoylamino]pyrrolidin-1-yl]acetate
• PubChem CID: 130355248
• Molecular Formula: C31H35F2N7O4
• Molecular Weight: 607.66 g/mol
• Exact Mass: 607.27
• IUPAC Name: methyl 2-[(2S,3R)-2-(3,4-difluorophenyl)-5-(2-methoxyethyl)-3-[[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]carbamoylamino]pyrrolidin-1-yl]acetate
• SMILES: COCCC1C[C@@H](NC(=O)Nc2c(C)c(-c3cnn(C)c3)nn2-c2ccccc2)[C@H](c2ccc(F)c(F)c2)N1CC(=O)OC
• InChI: InChI=1S/C31H35F2N7O4/c1-19-28(21-16-34-38(2)17-21)37-40(22-8-6-5-7-9-22)30(19)36-31(42)35-26-15-23(12-13-43-3)39(18-27(41)44-4)29(26)20-10-11-24(32)25(33)14-20/h5-11,14,16-17,23,26,29H,12-13,15,18H2,1-4H3,(H2,35,36,42)/t23?,26-,29+/m1/s1
• InChIKey: SGCFVIGFZLJFQJ-SNKSJWJNSA-N
• XLogP: 4.37
• TPSA: 115.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	607.66
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2S,3R)-2-(3,4-difluorophenyl)-5-(2-methoxyethyl)-3-[[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]carbamoylamino]pyrrolidin-1-yl]acetate?

The IUPAC name of methyl 2-[(2S,3R)-2-(3,4-difluorophenyl)-5-(2-methoxyethyl)-3-[[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]carbamoylamino]pyrrolidin-1-yl]acetate (CID 130355248) is methyl 2-[(2S,3R)-2-(3,4-difluorophenyl)-5-(2-methoxyethyl)-3-[[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]carbamoylamino]pyrrolidin-1-yl]acetate.

What is the SMILES notation for methyl 2-[(2S,3R)-2-(3,4-difluorophenyl)-5-(2-methoxyethyl)-3-[[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]carbamoylamino]pyrrolidin-1-yl]acetate?

The canonical SMILES for methyl 2-[(2S,3R)-2-(3,4-difluorophenyl)-5-(2-methoxyethyl)-3-[[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]carbamoylamino]pyrrolidin-1-yl]acetate is COCCC1C[C@@H](NC(=O)Nc2c(C)c(-c3cnn(C)c3)nn2-c2ccccc2)[C@H](c2ccc(F)c(F)c2)N1CC(=O)OC.

What is the InChIKey of methyl 2-[(2S,3R)-2-(3,4-difluorophenyl)-5-(2-methoxyethyl)-3-[[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]carbamoylamino]pyrrolidin-1-yl]acetate?

The InChIKey is SGCFVIGFZLJFQJ-SNKSJWJNSA-N. The full InChI is InChI=1S/C31H35F2N7O4/c1-19-28(21-16-34-38(2)17-21)37-40(22-8-6-5-7-9-22)30(19)36-31(42)35-26-15-23(12-13-43-3)39(18-27(41)44-4)29(26)20-10-11-24(32)25(33)14-20/h5-11,14,16-17,23,26,29H,12-13,15,18H2,1-4H3,(H2,35,36,42)/t23?,26-,29+/m1/s1.

What are the key properties of methyl 2-[(2S,3R)-2-(3,4-difluorophenyl)-5-(2-methoxyethyl)-3-[[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]carbamoylamino]pyrrolidin-1-yl]acetate?

methyl 2-[(2S,3R)-2-(3,4-difluorophenyl)-5-(2-methoxyethyl)-3-[[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]carbamoylamino]pyrrolidin-1-yl]acetate has a molecular weight of 607.66 g/mol, XLogP of 4.37, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(2S,3R)-2-(3,4-difluorophenyl)-5-(2-methoxyethyl)-3-[[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]carbamoylamino]pyrrolidin-1-yl]acetate is sourced from PubChem (CID 130355248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).