1-[(2S,4R)-1-[2-[3-acetyl-6-(diethoxyphosphorylmethoxy)-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-[3-(2-chlorophenyl)-2-fluorophenyl]ethanone

C40H40ClF2N4O7P — CID 157245599

IUPAC1-[(2S,4R)-1-[2-[3-acetyl-6-(diethoxyphosphorylmethoxy)-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-[3-(2-chlorophenyl)-2-fluorophenyl]ethanone
SMILESCCOP(=O)(COc1cc2c(cc1-c1cnc(C)nc1)c(C(C)=O)cn2CC(=O)N1C[C@H](F)C[C@H]1C(=O)Cc1cccc(-c2ccccc2Cl)c1F)OCC
InChIInChI=1S/C40H40ClF2N4O7P/c1-5-53-55(51,54-6-2)23-52-38-17-35-32(16-31(38)27-18-44-25(4)45-19-27)33(24(3)48)21-46(35)22-39(50)47-20-28(42)15-36(47)37(49)14-26-10-9-12-30(40(26)43)29-11-7-8-13-34(29)41/h7-13,16-19,21,28,36H,5-6,14-15,20,22-23H2,1-4H3/t28-,36+/m1/s1
InChIKeyWNSZHJXWEKVJQP-OCKRADGESA-N
MW793.20 g/mol
LogP8.42
Rot. Bonds15

About 1-[(2S,4R)-1-[2-[3-acetyl-6-(diethoxyphosphorylmethoxy)-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-[3-(2-chlorophenyl)-2-fluorophenyl]ethanone

1-[(2S,4R)-1-[2-[3-acetyl-6-(diethoxyphosphorylmethoxy)-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-[3-(2-chlorophenyl)-2-fluorophenyl]ethanone (PubChem CID 157245599) has the molecular formula C40H40ClF2N4O7P and a molecular weight of 793.20 g/mol. Its IUPAC name is 1-[(2S,4R)-1-[2-[3-acetyl-6-(diethoxyphosphorylmethoxy)-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-[3-(2-chlorophenyl)-2-fluorophenyl]ethanone.

Molecular Properties

Compound Name1-[(2S,4R)-1-[2-[3-acetyl-6-(diethoxyphosphorylmethoxy)-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-[3-(2-chlorophenyl)-2-fluorophenyl]ethanone
PubChem CID157245599
Molecular FormulaC40H40ClF2N4O7P
Molecular Weight793.20 g/mol
Exact Mass792.23
IUPAC Name1-[(2S,4R)-1-[2-[3-acetyl-6-(diethoxyphosphorylmethoxy)-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-[3-(2-chlorophenyl)-2-fluorophenyl]ethanone
SMILESCCOP(=O)(COc1cc2c(cc1-c1cnc(C)nc1)c(C(C)=O)cn2CC(=O)N1C[C@H](F)C[C@H]1C(=O)Cc1cccc(-c2ccccc2Cl)c1F)OCC
InChIInChI=1S/C40H40ClF2N4O7P/c1-5-53-55(51,54-6-2)23-52-38-17-35-32(16-31(38)27-18-44-25(4)45-19-27)33(24(3)48)21-46(35)22-39(50)47-20-28(42)15-36(47)37(49)14-26-10-9-12-30(40(26)43)29-11-7-8-13-34(29)41/h7-13,16-19,21,28,36H,5-6,14-15,20,22-23H2,1-4H3/t28-,36+/m1/s1
InChIKeyWNSZHJXWEKVJQP-OCKRADGESA-N
XLogP8.42
TPSA129.92 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500793.20
LogP ≤ 58.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4R)-1-[2-[3-acetyl-6-(diethoxyphosphorylmethoxy)-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-[3-(2-chlorophenyl)-2-fluorophenyl]ethanone?
The IUPAC name of 1-[(2S,4R)-1-[2-[3-acetyl-6-(diethoxyphosphorylmethoxy)-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-[3-(2-chlorophenyl)-2-fluorophenyl]ethanone (CID 157245599) is 1-[(2S,4R)-1-[2-[3-acetyl-6-(diethoxyphosphorylmethoxy)-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-[3-(2-chlorophenyl)-2-fluorophenyl]ethanone.
What is the SMILES notation for 1-[(2S,4R)-1-[2-[3-acetyl-6-(diethoxyphosphorylmethoxy)-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-[3-(2-chlorophenyl)-2-fluorophenyl]ethanone?
The canonical SMILES for 1-[(2S,4R)-1-[2-[3-acetyl-6-(diethoxyphosphorylmethoxy)-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-[3-(2-chlorophenyl)-2-fluorophenyl]ethanone is CCOP(=O)(COc1cc2c(cc1-c1cnc(C)nc1)c(C(C)=O)cn2CC(=O)N1C[C@H](F)C[C@H]1C(=O)Cc1cccc(-c2ccccc2Cl)c1F)OCC.
What is the InChIKey of 1-[(2S,4R)-1-[2-[3-acetyl-6-(diethoxyphosphorylmethoxy)-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-[3-(2-chlorophenyl)-2-fluorophenyl]ethanone?
The InChIKey is WNSZHJXWEKVJQP-OCKRADGESA-N. The full InChI is InChI=1S/C40H40ClF2N4O7P/c1-5-53-55(51,54-6-2)23-52-38-17-35-32(16-31(38)27-18-44-25(4)45-19-27)33(24(3)48)21-46(35)22-39(50)47-20-28(42)15-36(47)37(49)14-26-10-9-12-30(40(26)43)29-11-7-8-13-34(29)41/h7-13,16-19,21,28,36H,5-6,14-15,20,22-23H2,1-4H3/t28-,36+/m1/s1.
What are the key properties of 1-[(2S,4R)-1-[2-[3-acetyl-6-(diethoxyphosphorylmethoxy)-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-[3-(2-chlorophenyl)-2-fluorophenyl]ethanone?
1-[(2S,4R)-1-[2-[3-acetyl-6-(diethoxyphosphorylmethoxy)-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-[3-(2-chlorophenyl)-2-fluorophenyl]ethanone has a molecular weight of 793.20 g/mol, XLogP of 8.42, 15 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,4R)-1-[2-[3-acetyl-6-(diethoxyphosphorylmethoxy)-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-[3-(2-chlorophenyl)-2-fluorophenyl]ethanone is sourced from PubChem (CID 157245599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).