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

C54H48F10N8O12P2 — CID 157440443

About [1-[2-[(2S,4R)-2-[(3-cyano-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-3-(2,2,2-trifluoroacetyl)indol-6-yl]phosphonic acid;(2S,4R)-N-[(3-cyano-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-cyano-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-3-(2,2,2-trifluoroacetyl)indol-6-yl]phosphonic acid;(2S,4R)-N-[(3-cyano-2-fluorophenyl)methyl]-1-[2-[6-diethoxyphosphoryl-3-(2,2,2-trifluoroacetyl)indol-1-yl]acetyl]-4-fluoropyrrolidine-2-carboxamide (PubChem CID 157440443) has the molecular formula C54H48F10N8O12P2 and a molecular weight of 1252.95 g/mol. Its IUPAC name is [1-[2-[(2S,4R)-2-[(3-cyano-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-3-(2,2,2-trifluoroacetyl)indol-6-yl]phosphonic acid;(2S,4R)-N-[(3-cyano-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-cyano-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-3-(2,2,2-trifluoroacetyl)indol-6-yl]phosphonic acid;(2S,4R)-N-[(3-cyano-2-fluorophenyl)methyl]-1-[2-[6-diethoxyphosphoryl-3-(2,2,2-trifluoroacetyl)indol-1-yl]acetyl]-4-fluoropyrrolidine-2-carboxamide
• PubChem CID: 157440443
• Molecular Formula: C54H48F10N8O12P2
• Molecular Weight: 1252.95 g/mol
• Exact Mass: 1252.27
• IUPAC Name: [1-[2-[(2S,4R)-2-[(3-cyano-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-3-(2,2,2-trifluoroacetyl)indol-6-yl]phosphonic acid;(2S,4R)-N-[(3-cyano-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(C#N)c3F)c2c1.N#Cc1cccc(CNC(=O)[C@@H]2C[C@@H](F)CN2C(=O)Cn2cc(C(=O)C(F)(F)F)c3ccc(P(=O)(O)O)cc32)c1F
• InChI: InChI=1S/C29H28F5N4O6P.C25H20F5N4O6P/c1-3-43-45(42,44-4-2)20-8-9-21-22(27(40)29(32,33)34)15-37(23(21)11-20)16-25(39)38-14-19(30)10-24(38)28(41)36-13-18-7-5-6-17(12-35)26(18)31;26-15-6-20(24(37)32-9-14-3-1-2-13(8-31)22(14)27)34(10-15)21(35)12-33-11-18(23(36)25(28,29)30)17-5-4-16(7-19(17)33)41(38,39)40/h5-9,11,15,19,24H,3-4,10,13-14,16H2,1-2H3,(H,36,41);1-5,7,11,15,20H,6,9-10,12H2,(H,32,37)(H2,38,39,40)/t19-,24+;15-,20+/m11/s1
• InChIKey: BRPOHJKQDMFJCB-VYNPRWBNSA-N
• XLogP: 7.00
• TPSA: 283.46 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 18
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1252.95
LogP ≤ 5	7.00
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

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-cyano-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-3-(2,2,2-trifluoroacetyl)indol-6-yl]phosphonic acid;(2S,4R)-N-[(3-cyano-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-cyano-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-3-(2,2,2-trifluoroacetyl)indol-6-yl]phosphonic acid;(2S,4R)-N-[(3-cyano-2-fluorophenyl)methyl]-1-[2-[6-diethoxyphosphoryl-3-(2,2,2-trifluoroacetyl)indol-1-yl]acetyl]-4-fluoropyrrolidine-2-carboxamide (CID 157440443) is [1-[2-[(2S,4R)-2-[(3-cyano-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-3-(2,2,2-trifluoroacetyl)indol-6-yl]phosphonic acid;(2S,4R)-N-[(3-cyano-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-cyano-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-3-(2,2,2-trifluoroacetyl)indol-6-yl]phosphonic acid;(2S,4R)-N-[(3-cyano-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-cyano-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-3-(2,2,2-trifluoroacetyl)indol-6-yl]phosphonic acid;(2S,4R)-N-[(3-cyano-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(C#N)c3F)c2c1.N#Cc1cccc(CNC(=O)[C@@H]2C[C@@H](F)CN2C(=O)Cn2cc(C(=O)C(F)(F)F)c3ccc(P(=O)(O)O)cc32)c1F.

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

The InChIKey is BRPOHJKQDMFJCB-VYNPRWBNSA-N. The full InChI is InChI=1S/C29H28F5N4O6P.C25H20F5N4O6P/c1-3-43-45(42,44-4-2)20-8-9-21-22(27(40)29(32,33)34)15-37(23(21)11-20)16-25(39)38-14-19(30)10-24(38)28(41)36-13-18-7-5-6-17(12-35)26(18)31;26-15-6-20(24(37)32-9-14-3-1-2-13(8-31)22(14)27)34(10-15)21(35)12-33-11-18(23(36)25(28,29)30)17-5-4-16(7-19(17)33)41(38,39)40/h5-9,11,15,19,24H,3-4,10,13-14,16H2,1-2H3,(H,36,41);1-5,7,11,15,20H,6,9-10,12H2,(H,32,37)(H2,38,39,40)/t19-,24+;15-,20+/m11/s1.

What are the key properties of [1-[2-[(2S,4R)-2-[(3-cyano-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-3-(2,2,2-trifluoroacetyl)indol-6-yl]phosphonic acid;(2S,4R)-N-[(3-cyano-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-cyano-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-3-(2,2,2-trifluoroacetyl)indol-6-yl]phosphonic acid;(2S,4R)-N-[(3-cyano-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 1252.95 g/mol, XLogP of 7.00, 18 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[2-[(2S,4R)-2-[(3-cyano-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-3-(2,2,2-trifluoroacetyl)indol-6-yl]phosphonic acid;(2S,4R)-N-[(3-cyano-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 157440443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).