[[3-acetyl-1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]-pyrimidin-5-ylamino]methyl 2,2-dimethylpropanoate;(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide;chloromethyl 2,2-dimethylpropanoate

C78H75Cl3F4N12O10 — CID 157390989

About [[3-acetyl-1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]-pyrimidin-5-ylamino]methyl 2,2-dimethylpropanoate;(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide;chloromethyl 2,2-dimethylpropanoate

[[3-acetyl-1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]-pyrimidin-5-ylamino]methyl 2,2-dimethylpropanoate;(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide;chloromethyl 2,2-dimethylpropanoate (PubChem CID 157390989) has the molecular formula C78H75Cl3F4N12O10 and a molecular weight of 1522.88 g/mol. Its IUPAC name is [[3-acetyl-1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]-pyrimidin-5-ylamino]methyl 2,2-dimethylpropanoate;(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide;chloromethyl 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [[3-acetyl-1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]-pyrimidin-5-ylamino]methyl 2,2-dimethylpropanoate;(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide;chloromethyl 2,2-dimethylpropanoate
• PubChem CID: 157390989
• Molecular Formula: C78H75Cl3F4N12O10
• Molecular Weight: 1522.88 g/mol
• Exact Mass: 1520.47
• IUPAC Name: [[3-acetyl-1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]-pyrimidin-5-ylamino]methyl 2,2-dimethylpropanoate;(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide;chloromethyl 2,2-dimethylpropanoate
• SMILES: CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3ccccc3Cl)c2F)c2ccc(N(COC(=O)C(C)(C)C)c3cncnc3)cc12.CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3ccccc3Cl)c2F)c2ccc(Nc3cncnc3)cc12.CC(C)(C)C(=O)OCCl
• InChI: InChI=1S/C39H37ClF2N6O5.C33H27ClF2N6O3.C6H11ClO2/c1-23(49)30-19-46(33-13-12-25(15-29(30)33)48(26-16-43-21-44-17-26)22-53-38(52)39(2,3)4)20-35(50)47-18-24(41)14-34(47)37(51)45-32-11-7-9-28(36(32)42)27-8-5-6-10-31(27)40;1-19(43)26-16-41(29-10-9-21(12-25(26)29)39-22-13-37-18-38-14-22)17-31(44)42-15-20(35)11-30(42)33(45)40-28-8-4-6-24(32(28)36)23-5-2-3-7-27(23)34;1-6(2,3)5(8)9-4-7/h5-13,15-17,19,21,24,34H,14,18,20,22H2,1-4H3,(H,45,51);2-10,12-14,16,18,20,30,39H,11,15,17H2,1H3,(H,40,45);4H2,1-3H3/t24-,34+;20-,30+;/m11./s1
• InChIKey: BLZRDJAIZFFLGH-WNRBOALVSA-N
• XLogP: 15.54
• TPSA: 262.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 18
• Rotatable Bonds: 19
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1522.88
LogP ≤ 5	15.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[3-acetyl-1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]-pyrimidin-5-ylamino]methyl 2,2-dimethylpropanoate;(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide;chloromethyl 2,2-dimethylpropanoate?

The IUPAC name of [[3-acetyl-1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]-pyrimidin-5-ylamino]methyl 2,2-dimethylpropanoate;(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide;chloromethyl 2,2-dimethylpropanoate (CID 157390989) is [[3-acetyl-1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]-pyrimidin-5-ylamino]methyl 2,2-dimethylpropanoate;(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide;chloromethyl 2,2-dimethylpropanoate.

What is the SMILES notation for [[3-acetyl-1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]-pyrimidin-5-ylamino]methyl 2,2-dimethylpropanoate;(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide;chloromethyl 2,2-dimethylpropanoate?

The canonical SMILES for [[3-acetyl-1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]-pyrimidin-5-ylamino]methyl 2,2-dimethylpropanoate;(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide;chloromethyl 2,2-dimethylpropanoate is CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3ccccc3Cl)c2F)c2ccc(N(COC(=O)C(C)(C)C)c3cncnc3)cc12.CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3ccccc3Cl)c2F)c2ccc(Nc3cncnc3)cc12.CC(C)(C)C(=O)OCCl.

What is the InChIKey of [[3-acetyl-1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]-pyrimidin-5-ylamino]methyl 2,2-dimethylpropanoate;(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide;chloromethyl 2,2-dimethylpropanoate?

The InChIKey is BLZRDJAIZFFLGH-WNRBOALVSA-N. The full InChI is InChI=1S/C39H37ClF2N6O5.C33H27ClF2N6O3.C6H11ClO2/c1-23(49)30-19-46(33-13-12-25(15-29(30)33)48(26-16-43-21-44-17-26)22-53-38(52)39(2,3)4)20-35(50)47-18-24(41)14-34(47)37(51)45-32-11-7-9-28(36(32)42)27-8-5-6-10-31(27)40;1-19(43)26-16-41(29-10-9-21(12-25(26)29)39-22-13-37-18-38-14-22)17-31(44)42-15-20(35)11-30(42)33(45)40-28-8-4-6-24(32(28)36)23-5-2-3-7-27(23)34;1-6(2,3)5(8)9-4-7/h5-13,15-17,19,21,24,34H,14,18,20,22H2,1-4H3,(H,45,51);2-10,12-14,16,18,20,30,39H,11,15,17H2,1H3,(H,40,45);4H2,1-3H3/t24-,34+;20-,30+;/m11./s1.

What are the key properties of [[3-acetyl-1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]-pyrimidin-5-ylamino]methyl 2,2-dimethylpropanoate;(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide;chloromethyl 2,2-dimethylpropanoate?

[[3-acetyl-1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]-pyrimidin-5-ylamino]methyl 2,2-dimethylpropanoate;(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide;chloromethyl 2,2-dimethylpropanoate has a molecular weight of 1522.88 g/mol, XLogP of 15.54, 19 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [[3-acetyl-1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]-pyrimidin-5-ylamino]methyl 2,2-dimethylpropanoate;(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide;chloromethyl 2,2-dimethylpropanoate is sourced from PubChem (CID 157390989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).