[3-acetyl-1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)indol-6-yl]oxymethylphosphonic acid

C35H31ClF2N5O7P — CID 135146275

IUPAC[3-acetyl-1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)indol-6-yl]oxymethylphosphonic acid
SMILESCC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3ccccc3Cl)c2F)c2cc(OCP(=O)(O)O)c(-c3cnc(C)nc3)cc12
InChIInChI=1S/C35H31ClF2N5O7P/c1-19(44)27-16-42(30-12-32(50-18-51(47,48)49)25(11-26(27)30)21-13-39-20(2)40-14-21)17-33(45)43-15-22(37)10-31(43)35(46)41-29-9-5-7-24(34(29)38)23-6-3-4-8-28(23)36/h3-9,11-14,16,22,31H,10,15,17-18H2,1-2H3,(H,41,46)(H2,47,48,49)/t22-,31+/m1/s1
InChIKeyJSTFTKJERKBTSP-UVDDSOTQSA-N
MW738.08 g/mol
LogP6.16
Rot. Bonds10

About [3-acetyl-1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)indol-6-yl]oxymethylphosphonic acid

[3-acetyl-1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)indol-6-yl]oxymethylphosphonic acid (PubChem CID 135146275) has the molecular formula C35H31ClF2N5O7P and a molecular weight of 738.08 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]-5-(2-methylpyrimidin-5-yl)indol-6-yl]oxymethylphosphonic acid.

Molecular Properties

Compound Name[3-acetyl-1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)indol-6-yl]oxymethylphosphonic acid
PubChem CID135146275
Molecular FormulaC35H31ClF2N5O7P
Molecular Weight738.08 g/mol
Exact Mass737.16
IUPAC Name[3-acetyl-1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)indol-6-yl]oxymethylphosphonic acid
SMILESCC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3ccccc3Cl)c2F)c2cc(OCP(=O)(O)O)c(-c3cnc(C)nc3)cc12
InChIInChI=1S/C35H31ClF2N5O7P/c1-19(44)27-16-42(30-12-32(50-18-51(47,48)49)25(11-26(27)30)21-13-39-20(2)40-14-21)17-33(45)43-15-22(37)10-31(43)35(46)41-29-9-5-7-24(34(29)38)23-6-3-4-8-28(23)36/h3-9,11-14,16,22,31H,10,15,17-18H2,1-2H3,(H,41,46)(H2,47,48,49)/t22-,31+/m1/s1
InChIKeyJSTFTKJERKBTSP-UVDDSOTQSA-N
XLogP6.16
TPSA163.95 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.08
LogP ≤ 56.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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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]-5-(2-methylpyrimidin-5-yl)indol-6-yl]oxymethylphosphonic acid?
The IUPAC name of [3-acetyl-1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)indol-6-yl]oxymethylphosphonic acid (CID 135146275) is [3-acetyl-1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)indol-6-yl]oxymethylphosphonic acid.
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]-5-(2-methylpyrimidin-5-yl)indol-6-yl]oxymethylphosphonic acid?
The canonical SMILES for [3-acetyl-1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)indol-6-yl]oxymethylphosphonic acid is CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3ccccc3Cl)c2F)c2cc(OCP(=O)(O)O)c(-c3cnc(C)nc3)cc12.
What is the InChIKey of [3-acetyl-1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)indol-6-yl]oxymethylphosphonic acid?
The InChIKey is JSTFTKJERKBTSP-UVDDSOTQSA-N. The full InChI is InChI=1S/C35H31ClF2N5O7P/c1-19(44)27-16-42(30-12-32(50-18-51(47,48)49)25(11-26(27)30)21-13-39-20(2)40-14-21)17-33(45)43-15-22(37)10-31(43)35(46)41-29-9-5-7-24(34(29)38)23-6-3-4-8-28(23)36/h3-9,11-14,16,22,31H,10,15,17-18H2,1-2H3,(H,41,46)(H2,47,48,49)/t22-,31+/m1/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]-5-(2-methylpyrimidin-5-yl)indol-6-yl]oxymethylphosphonic acid?
[3-acetyl-1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)indol-6-yl]oxymethylphosphonic acid has a molecular weight of 738.08 g/mol, XLogP of 6.16, 10 rotatable bonds, 3 hydrogen bond donors, and 8 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]-5-(2-methylpyrimidin-5-yl)indol-6-yl]oxymethylphosphonic acid is sourced from PubChem (CID 135146275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).