6-diethoxyphosphoryl-1-[2-[(2S,4R)-4-fluoro-2-[(2-fluoro-3-methylphenyl)methylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indole-3-carboxamide

C28H33F2N4O6P — CID 118332616

IUPAC6-diethoxyphosphoryl-1-[2-[(2S,4R)-4-fluoro-2-[(2-fluoro-3-methylphenyl)methylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indole-3-carboxamide
SMILESCCOP(=O)(OCC)c1ccc2c(C(N)=O)cn(CC(=O)N3C[C@H](F)C[C@H]3C(=O)NCc3cccc(C)c3F)c2c1
InChIInChI=1S/C28H33F2N4O6P/c1-4-39-41(38,40-5-2)20-9-10-21-22(27(31)36)15-33(23(21)12-20)16-25(35)34-14-19(29)11-24(34)28(37)32-13-18-8-6-7-17(3)26(18)30/h6-10,12,15,19,24H,4-5,11,13-14,16H2,1-3H3,(H2,31,36)(H,32,37)/t19-,24+/m1/s1
InChIKeyYTRATFVUPZSWSW-DVECYGJZSA-N
MW590.56 g/mol
LogP3.33
Rot. Bonds11

About 6-diethoxyphosphoryl-1-[2-[(2S,4R)-4-fluoro-2-[(2-fluoro-3-methylphenyl)methylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indole-3-carboxamide

6-diethoxyphosphoryl-1-[2-[(2S,4R)-4-fluoro-2-[(2-fluoro-3-methylphenyl)methylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indole-3-carboxamide (PubChem CID 118332616) has the molecular formula C28H33F2N4O6P and a molecular weight of 590.56 g/mol. Its IUPAC name is 6-diethoxyphosphoryl-1-[2-[(2S,4R)-4-fluoro-2-[(2-fluoro-3-methylphenyl)methylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indole-3-carboxamide.

Molecular Properties

Compound Name6-diethoxyphosphoryl-1-[2-[(2S,4R)-4-fluoro-2-[(2-fluoro-3-methylphenyl)methylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indole-3-carboxamide
PubChem CID118332616
Molecular FormulaC28H33F2N4O6P
Molecular Weight590.56 g/mol
Exact Mass590.21
IUPAC Name6-diethoxyphosphoryl-1-[2-[(2S,4R)-4-fluoro-2-[(2-fluoro-3-methylphenyl)methylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indole-3-carboxamide
SMILESCCOP(=O)(OCC)c1ccc2c(C(N)=O)cn(CC(=O)N3C[C@H](F)C[C@H]3C(=O)NCc3cccc(C)c3F)c2c1
InChIInChI=1S/C28H33F2N4O6P/c1-4-39-41(38,40-5-2)20-9-10-21-22(27(31)36)15-33(23(21)12-20)16-25(35)34-14-19(29)11-24(34)28(37)32-13-18-8-6-7-17(3)26(18)30/h6-10,12,15,19,24H,4-5,11,13-14,16H2,1-3H3,(H2,31,36)(H,32,37)/t19-,24+/m1/s1
InChIKeyYTRATFVUPZSWSW-DVECYGJZSA-N
XLogP3.33
TPSA132.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.56
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-diethoxyphosphoryl-1-[2-[(2S,4R)-4-fluoro-2-[(2-fluoro-3-methylphenyl)methylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indole-3-carboxamide?
The IUPAC name of 6-diethoxyphosphoryl-1-[2-[(2S,4R)-4-fluoro-2-[(2-fluoro-3-methylphenyl)methylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indole-3-carboxamide (CID 118332616) is 6-diethoxyphosphoryl-1-[2-[(2S,4R)-4-fluoro-2-[(2-fluoro-3-methylphenyl)methylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indole-3-carboxamide.
What is the SMILES notation for 6-diethoxyphosphoryl-1-[2-[(2S,4R)-4-fluoro-2-[(2-fluoro-3-methylphenyl)methylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indole-3-carboxamide?
The canonical SMILES for 6-diethoxyphosphoryl-1-[2-[(2S,4R)-4-fluoro-2-[(2-fluoro-3-methylphenyl)methylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indole-3-carboxamide is CCOP(=O)(OCC)c1ccc2c(C(N)=O)cn(CC(=O)N3C[C@H](F)C[C@H]3C(=O)NCc3cccc(C)c3F)c2c1.
What is the InChIKey of 6-diethoxyphosphoryl-1-[2-[(2S,4R)-4-fluoro-2-[(2-fluoro-3-methylphenyl)methylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indole-3-carboxamide?
The InChIKey is YTRATFVUPZSWSW-DVECYGJZSA-N. The full InChI is InChI=1S/C28H33F2N4O6P/c1-4-39-41(38,40-5-2)20-9-10-21-22(27(31)36)15-33(23(21)12-20)16-25(35)34-14-19(29)11-24(34)28(37)32-13-18-8-6-7-17(3)26(18)30/h6-10,12,15,19,24H,4-5,11,13-14,16H2,1-3H3,(H2,31,36)(H,32,37)/t19-,24+/m1/s1.
What are the key properties of 6-diethoxyphosphoryl-1-[2-[(2S,4R)-4-fluoro-2-[(2-fluoro-3-methylphenyl)methylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indole-3-carboxamide?
6-diethoxyphosphoryl-1-[2-[(2S,4R)-4-fluoro-2-[(2-fluoro-3-methylphenyl)methylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indole-3-carboxamide has a molecular weight of 590.56 g/mol, XLogP of 3.33, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-diethoxyphosphoryl-1-[2-[(2S,4R)-4-fluoro-2-[(2-fluoro-3-methylphenyl)methylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indole-3-carboxamide is sourced from PubChem (CID 118332616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).