1-[2-[(2S,4R)-2-[3-(3-chloro-2-fluorophenyl)propanoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-6-diethoxyphosphorylindazole-3-carboxamide

C27H30ClF2N4O6P — CID 149135297

IUPAC1-[2-[(2S,4R)-2-[3-(3-chloro-2-fluorophenyl)propanoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-6-diethoxyphosphorylindazole-3-carboxamide
SMILESCCOP(=O)(OCC)c1ccc2c(C(N)=O)nn(CC(=O)N3C[C@H](F)C[C@H]3C(=O)CCc3cccc(Cl)c3F)c2c1
InChIInChI=1S/C27H30ClF2N4O6P/c1-3-39-41(38,40-4-2)18-9-10-19-21(13-18)34(32-26(19)27(31)37)15-24(36)33-14-17(29)12-22(33)23(35)11-8-16-6-5-7-20(28)25(16)30/h5-7,9-10,13,17,22H,3-4,8,11-12,14-15H2,1-2H3,(H2,31,37)/t17-,22+/m1/s1
InChIKeyREFXPRCOVKHBAV-VGSWGCGISA-N
MW610.98 g/mol
LogP3.96
Rot. Bonds12

About 1-[2-[(2S,4R)-2-[3-(3-chloro-2-fluorophenyl)propanoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-6-diethoxyphosphorylindazole-3-carboxamide

1-[2-[(2S,4R)-2-[3-(3-chloro-2-fluorophenyl)propanoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-6-diethoxyphosphorylindazole-3-carboxamide (PubChem CID 149135297) has the molecular formula C27H30ClF2N4O6P and a molecular weight of 610.98 g/mol. Its IUPAC name is 1-[2-[(2S,4R)-2-[3-(3-chloro-2-fluorophenyl)propanoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-6-diethoxyphosphorylindazole-3-carboxamide.

Molecular Properties

Compound Name1-[2-[(2S,4R)-2-[3-(3-chloro-2-fluorophenyl)propanoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-6-diethoxyphosphorylindazole-3-carboxamide
PubChem CID149135297
Molecular FormulaC27H30ClF2N4O6P
Molecular Weight610.98 g/mol
Exact Mass610.16
IUPAC Name1-[2-[(2S,4R)-2-[3-(3-chloro-2-fluorophenyl)propanoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-6-diethoxyphosphorylindazole-3-carboxamide
SMILESCCOP(=O)(OCC)c1ccc2c(C(N)=O)nn(CC(=O)N3C[C@H](F)C[C@H]3C(=O)CCc3cccc(Cl)c3F)c2c1
InChIInChI=1S/C27H30ClF2N4O6P/c1-3-39-41(38,40-4-2)18-9-10-19-21(13-18)34(32-26(19)27(31)37)15-24(36)33-14-17(29)12-22(33)23(35)11-8-16-6-5-7-20(28)25(16)30/h5-7,9-10,13,17,22H,3-4,8,11-12,14-15H2,1-2H3,(H2,31,37)/t17-,22+/m1/s1
InChIKeyREFXPRCOVKHBAV-VGSWGCGISA-N
XLogP3.96
TPSA133.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.98
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-[2-[(2S,4R)-2-[3-(3-chloro-2-fluorophenyl)propanoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-6-diethoxyphosphorylindazole-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-[(2S,4R)-2-[3-(3-chloro-2-fluorophenyl)propanoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2,2-dimethylpropanoylamino)pyrazolo[5,4-d][1,3]thiazole-3-carboxamide
CID 147503864
1-[2-[(2S,4R)-2-[3-(3-chloro-2-fluorophenyl)propanoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-3-carboxamide
CID 148885706
1-[2-[(2S,4R)-2-[3-(3-chloro-2-fluorophenyl)propanoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-methoxyindole-3-carboxamide
CID 159467946
(2S,4R)-1-[2-(3-acetyl-5-diethoxyphosphorylindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide
CID 118322246
1-[2-[(2S,4R)-2-[2-(3-ethynyl-2-fluorophenyl)acetyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]pyrazolo[5,4-c]pyridine-3-carboxamide
CID 158025615
[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]-ethoxyphosphinic acid;[3-acetyl-1-[2-[(2S,4R)-2-[3-(3-chloro-2-fluorophenyl)propanoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]-(2,2-dimethylpropanoyloxymethoxy)phosphinic acid;1-[(2S,4R)-1-[2-(3-acetyl-6-diphenoxyphosphorylindol-1-yl)acetyl]-4-fluoropyrrolidin-2-yl]-3-(3-chloro-2-fluorophenyl)propan-1-one;[1-[2-[(2S,4R)-4-fluoro-2-[(2-fluoro-3-methylphenyl)methylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-3-(2,2,2-trifluoroacetyl)indol-6-yl]phosphonic acid
CID 162201664
1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-[2-(5-fluoropyrimidin-2-yl)ethynyl]indazole-3-carboxamide
CID 118322924
3-[3-acetyl-1-[2-[(2S,4R)-2-[3-(3-chloro-2-fluorophenyl)propanoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]prop-2-ynoic acid
CID 158535883
[3-carbamoyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]phosphonic acid
CID 118322280
[3-acetyl-1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-3-[2-[1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-3-[2-[1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-6-diethoxyphosphorylindol-3-yl]-2-oxoethyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-6-[ethoxy(hydroxy)phosphoryl]indol-3-yl]-2-oxoethyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]phosphonic acid
CID 123957103
1-[2-[(1R,3S,5R)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2-azabicyclo[3.2.0]heptan-2-yl]-2-oxoethyl]-6-hydroxyindazole-3-carboxamide
CID 137117792
1-[2-[3-acetyl-6-[[ethoxy(ethyl)phosphoryl]methoxy]indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide
CID 123194080

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2S,4R)-2-[3-(3-chloro-2-fluorophenyl)propanoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-6-diethoxyphosphorylindazole-3-carboxamide?
The IUPAC name of 1-[2-[(2S,4R)-2-[3-(3-chloro-2-fluorophenyl)propanoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-6-diethoxyphosphorylindazole-3-carboxamide (CID 149135297) is 1-[2-[(2S,4R)-2-[3-(3-chloro-2-fluorophenyl)propanoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-6-diethoxyphosphorylindazole-3-carboxamide.
What is the SMILES notation for 1-[2-[(2S,4R)-2-[3-(3-chloro-2-fluorophenyl)propanoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-6-diethoxyphosphorylindazole-3-carboxamide?
The canonical SMILES for 1-[2-[(2S,4R)-2-[3-(3-chloro-2-fluorophenyl)propanoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-6-diethoxyphosphorylindazole-3-carboxamide is CCOP(=O)(OCC)c1ccc2c(C(N)=O)nn(CC(=O)N3C[C@H](F)C[C@H]3C(=O)CCc3cccc(Cl)c3F)c2c1.
What is the InChIKey of 1-[2-[(2S,4R)-2-[3-(3-chloro-2-fluorophenyl)propanoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-6-diethoxyphosphorylindazole-3-carboxamide?
The InChIKey is REFXPRCOVKHBAV-VGSWGCGISA-N. The full InChI is InChI=1S/C27H30ClF2N4O6P/c1-3-39-41(38,40-4-2)18-9-10-19-21(13-18)34(32-26(19)27(31)37)15-24(36)33-14-17(29)12-22(33)23(35)11-8-16-6-5-7-20(28)25(16)30/h5-7,9-10,13,17,22H,3-4,8,11-12,14-15H2,1-2H3,(H2,31,37)/t17-,22+/m1/s1.
What are the key properties of 1-[2-[(2S,4R)-2-[3-(3-chloro-2-fluorophenyl)propanoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-6-diethoxyphosphorylindazole-3-carboxamide?
1-[2-[(2S,4R)-2-[3-(3-chloro-2-fluorophenyl)propanoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-6-diethoxyphosphorylindazole-3-carboxamide has a molecular weight of 610.98 g/mol, XLogP of 3.96, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2S,4R)-2-[3-(3-chloro-2-fluorophenyl)propanoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-6-diethoxyphosphorylindazole-3-carboxamide is sourced from PubChem (CID 149135297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).