(4R)-1-[2-[3-acetyl-6-(diethoxyphosphorylmethoxy)-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide

C39H39ClF2N5O7P — CID 135171846

About (4R)-1-[2-[3-acetyl-6-(diethoxyphosphorylmethoxy)-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide

(4R)-1-[2-[3-acetyl-6-(diethoxyphosphorylmethoxy)-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide (PubChem CID 135171846) has the molecular formula C39H39ClF2N5O7P and a molecular weight of 794.19 g/mol. Its IUPAC name is (4R)-1-[2-[3-acetyl-6-(diethoxyphosphorylmethoxy)-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (4R)-1-[2-[3-acetyl-6-(diethoxyphosphorylmethoxy)-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide
• PubChem CID: 135171846
• Molecular Formula: C39H39ClF2N5O7P
• Molecular Weight: 794.19 g/mol
• Exact Mass: 793.22
• IUPAC Name: (4R)-1-[2-[3-acetyl-6-(diethoxyphosphorylmethoxy)-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide
• SMILES: CCOP(=O)(COc1cc2c(cc1-c1cnc(C)nc1)c(C(C)=O)cn2CC(=O)N1C[C@H](F)CC1C(=O)Nc1cccc(-c2ccccc2Cl)c1F)OCC
• InChI: InChI=1S/C39H39ClF2N5O7P/c1-5-53-55(51,54-6-2)22-52-36-16-34-30(15-29(36)25-17-43-24(4)44-18-25)31(23(3)48)20-46(34)21-37(49)47-19-26(41)14-35(47)39(50)45-33-13-9-11-28(38(33)42)27-10-7-8-12-32(27)40/h7-13,15-18,20,26,35H,5-6,14,19,21-22H2,1-4H3,(H,45,50)/t26-,35?/m1/s1
• InChIKey: JDLXGOLGRJCEQP-NAVQMUAQSA-N
• XLogP: 8.25
• TPSA: 141.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	794.19
LogP ≤ 5	8.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4R)-1-[2-[3-acetyl-6-(diethoxyphosphorylmethoxy)-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide?

The IUPAC name of (4R)-1-[2-[3-acetyl-6-(diethoxyphosphorylmethoxy)-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide (CID 135171846) is (4R)-1-[2-[3-acetyl-6-(diethoxyphosphorylmethoxy)-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide.

What is the SMILES notation for (4R)-1-[2-[3-acetyl-6-(diethoxyphosphorylmethoxy)-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide?

The canonical SMILES for (4R)-1-[2-[3-acetyl-6-(diethoxyphosphorylmethoxy)-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide is CCOP(=O)(COc1cc2c(cc1-c1cnc(C)nc1)c(C(C)=O)cn2CC(=O)N1C[C@H](F)CC1C(=O)Nc1cccc(-c2ccccc2Cl)c1F)OCC.

What is the InChIKey of (4R)-1-[2-[3-acetyl-6-(diethoxyphosphorylmethoxy)-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide?

The InChIKey is JDLXGOLGRJCEQP-NAVQMUAQSA-N. The full InChI is InChI=1S/C39H39ClF2N5O7P/c1-5-53-55(51,54-6-2)22-52-36-16-34-30(15-29(36)25-17-43-24(4)44-18-25)31(23(3)48)20-46(34)21-37(49)47-19-26(41)14-35(47)39(50)45-33-13-9-11-28(38(33)42)27-10-7-8-12-32(27)40/h7-13,15-18,20,26,35H,5-6,14,19,21-22H2,1-4H3,(H,45,50)/t26-,35?/m1/s1.

What are the key properties of (4R)-1-[2-[3-acetyl-6-(diethoxyphosphorylmethoxy)-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide?

(4R)-1-[2-[3-acetyl-6-(diethoxyphosphorylmethoxy)-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide has a molecular weight of 794.19 g/mol, XLogP of 8.25, 14 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-1-[2-[3-acetyl-6-(diethoxyphosphorylmethoxy)-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 135171846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).