[1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-3-(2,2,2-trifluoroacetyl)indol-6-yl]phosphonic acid;(2S,4R)-N-[(3-chloro-2-fluorophenyl)methyl]-1-[2-[6-diethoxyphosphoryl-3-(2,2,2-trifluoroacetyl)indol-1-yl]acetyl]-4-fluoropyrrolidine-2-carboxamide

C52H48Cl2F10N6O12P2 — CID 159192328

About [1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-3-(2,2,2-trifluoroacetyl)indol-6-yl]phosphonic acid;(2S,4R)-N-[(3-chloro-2-fluorophenyl)methyl]-1-[2-[6-diethoxyphosphoryl-3-(2,2,2-trifluoroacetyl)indol-1-yl]acetyl]-4-fluoropyrrolidine-2-carboxamide

[1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-3-(2,2,2-trifluoroacetyl)indol-6-yl]phosphonic acid;(2S,4R)-N-[(3-chloro-2-fluorophenyl)methyl]-1-[2-[6-diethoxyphosphoryl-3-(2,2,2-trifluoroacetyl)indol-1-yl]acetyl]-4-fluoropyrrolidine-2-carboxamide (PubChem CID 159192328) has the molecular formula C52H48Cl2F10N6O12P2 and a molecular weight of 1271.82 g/mol. Its IUPAC name is [1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-3-(2,2,2-trifluoroacetyl)indol-6-yl]phosphonic acid;(2S,4R)-N-[(3-chloro-2-fluorophenyl)methyl]-1-[2-[6-diethoxyphosphoryl-3-(2,2,2-trifluoroacetyl)indol-1-yl]acetyl]-4-fluoropyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: [1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-3-(2,2,2-trifluoroacetyl)indol-6-yl]phosphonic acid;(2S,4R)-N-[(3-chloro-2-fluorophenyl)methyl]-1-[2-[6-diethoxyphosphoryl-3-(2,2,2-trifluoroacetyl)indol-1-yl]acetyl]-4-fluoropyrrolidine-2-carboxamide
• PubChem CID: 159192328
• Molecular Formula: C52H48Cl2F10N6O12P2
• Molecular Weight: 1271.82 g/mol
• Exact Mass: 1270.20
• IUPAC Name: [1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-3-(2,2,2-trifluoroacetyl)indol-6-yl]phosphonic acid;(2S,4R)-N-[(3-chloro-2-fluorophenyl)methyl]-1-[2-[6-diethoxyphosphoryl-3-(2,2,2-trifluoroacetyl)indol-1-yl]acetyl]-4-fluoropyrrolidine-2-carboxamide
• SMILES: CCOP(=O)(OCC)c1ccc2c(C(=O)C(F)(F)F)cn(CC(=O)N3C[C@H](F)C[C@H]3C(=O)NCc3cccc(Cl)c3F)c2c1.O=C(NCc1cccc(Cl)c1F)[C@@H]1C[C@@H](F)CN1C(=O)Cn1cc(C(=O)C(F)(F)F)c2ccc(P(=O)(O)O)cc21
• InChI: InChI=1S/C28H28ClF5N3O6P.C24H20ClF5N3O6P/c1-3-42-44(41,43-4-2)18-8-9-19-20(26(39)28(32,33)34)14-36(22(19)11-18)15-24(38)37-13-17(30)10-23(37)27(40)35-12-16-6-5-7-21(29)25(16)31;25-17-3-1-2-12(21(17)27)8-31-23(36)19-6-13(26)9-33(19)20(34)11-32-10-16(22(35)24(28,29)30)15-5-4-14(7-18(15)32)40(37,38)39/h5-9,11,14,17,23H,3-4,10,12-13,15H2,1-2H3,(H,35,40);1-5,7,10,13,19H,6,8-9,11H2,(H,31,36)(H2,37,38,39)/t17-,23+;13-,19+/m11/s1
• InChIKey: KOFYTIKQRDDXAH-NZDVKNLKSA-N
• XLogP: 8.56
• TPSA: 235.88 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 18
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1271.82
LogP ≤ 5	8.56
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-3-(2,2,2-trifluoroacetyl)indol-6-yl]phosphonic acid;(2S,4R)-N-[(3-chloro-2-fluorophenyl)methyl]-1-[2-[6-diethoxyphosphoryl-3-(2,2,2-trifluoroacetyl)indol-1-yl]acetyl]-4-fluoropyrrolidine-2-carboxamide?

The IUPAC name of [1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-3-(2,2,2-trifluoroacetyl)indol-6-yl]phosphonic acid;(2S,4R)-N-[(3-chloro-2-fluorophenyl)methyl]-1-[2-[6-diethoxyphosphoryl-3-(2,2,2-trifluoroacetyl)indol-1-yl]acetyl]-4-fluoropyrrolidine-2-carboxamide (CID 159192328) is [1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-3-(2,2,2-trifluoroacetyl)indol-6-yl]phosphonic acid;(2S,4R)-N-[(3-chloro-2-fluorophenyl)methyl]-1-[2-[6-diethoxyphosphoryl-3-(2,2,2-trifluoroacetyl)indol-1-yl]acetyl]-4-fluoropyrrolidine-2-carboxamide.

What is the SMILES notation for [1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-3-(2,2,2-trifluoroacetyl)indol-6-yl]phosphonic acid;(2S,4R)-N-[(3-chloro-2-fluorophenyl)methyl]-1-[2-[6-diethoxyphosphoryl-3-(2,2,2-trifluoroacetyl)indol-1-yl]acetyl]-4-fluoropyrrolidine-2-carboxamide?

The canonical SMILES for [1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-3-(2,2,2-trifluoroacetyl)indol-6-yl]phosphonic acid;(2S,4R)-N-[(3-chloro-2-fluorophenyl)methyl]-1-[2-[6-diethoxyphosphoryl-3-(2,2,2-trifluoroacetyl)indol-1-yl]acetyl]-4-fluoropyrrolidine-2-carboxamide is CCOP(=O)(OCC)c1ccc2c(C(=O)C(F)(F)F)cn(CC(=O)N3C[C@H](F)C[C@H]3C(=O)NCc3cccc(Cl)c3F)c2c1.O=C(NCc1cccc(Cl)c1F)[C@@H]1C[C@@H](F)CN1C(=O)Cn1cc(C(=O)C(F)(F)F)c2ccc(P(=O)(O)O)cc21.

What is the InChIKey of [1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-3-(2,2,2-trifluoroacetyl)indol-6-yl]phosphonic acid;(2S,4R)-N-[(3-chloro-2-fluorophenyl)methyl]-1-[2-[6-diethoxyphosphoryl-3-(2,2,2-trifluoroacetyl)indol-1-yl]acetyl]-4-fluoropyrrolidine-2-carboxamide?

The InChIKey is KOFYTIKQRDDXAH-NZDVKNLKSA-N. The full InChI is InChI=1S/C28H28ClF5N3O6P.C24H20ClF5N3O6P/c1-3-42-44(41,43-4-2)18-8-9-19-20(26(39)28(32,33)34)14-36(22(19)11-18)15-24(38)37-13-17(30)10-23(37)27(40)35-12-16-6-5-7-21(29)25(16)31;25-17-3-1-2-12(21(17)27)8-31-23(36)19-6-13(26)9-33(19)20(34)11-32-10-16(22(35)24(28,29)30)15-5-4-14(7-18(15)32)40(37,38)39/h5-9,11,14,17,23H,3-4,10,12-13,15H2,1-2H3,(H,35,40);1-5,7,10,13,19H,6,8-9,11H2,(H,31,36)(H2,37,38,39)/t17-,23+;13-,19+/m11/s1.

What are the key properties of [1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-3-(2,2,2-trifluoroacetyl)indol-6-yl]phosphonic acid;(2S,4R)-N-[(3-chloro-2-fluorophenyl)methyl]-1-[2-[6-diethoxyphosphoryl-3-(2,2,2-trifluoroacetyl)indol-1-yl]acetyl]-4-fluoropyrrolidine-2-carboxamide?

[1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-3-(2,2,2-trifluoroacetyl)indol-6-yl]phosphonic acid;(2S,4R)-N-[(3-chloro-2-fluorophenyl)methyl]-1-[2-[6-diethoxyphosphoryl-3-(2,2,2-trifluoroacetyl)indol-1-yl]acetyl]-4-fluoropyrrolidine-2-carboxamide has a molecular weight of 1271.82 g/mol, XLogP of 8.56, 18 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-3-(2,2,2-trifluoroacetyl)indol-6-yl]phosphonic acid;(2S,4R)-N-[(3-chloro-2-fluorophenyl)methyl]-1-[2-[6-diethoxyphosphoryl-3-(2,2,2-trifluoroacetyl)indol-1-yl]acetyl]-4-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 159192328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).