6-[1-[2-(difluoromethoxy)-4-fluorophenyl]-5-methyl-4-[(4-methylsulfonylphenyl)carbamoyl]pyrrol-2-yl]-4-nitro-1-propan-2-ylcyclohexa-2,4-diene-1-carboxylic acid

C30H28F3N3O8S — CID 67380411

IUPAC6-[1-[2-(difluoromethoxy)-4-fluorophenyl]-5-methyl-4-[(4-methylsulfonylphenyl)carbamoyl]pyrrol-2-yl]-4-nitro-1-propan-2-ylcyclohexa-2,4-diene-1-carboxylic acid
SMILESCc1c(C(=O)Nc2ccc(S(C)(=O)=O)cc2)cc(C2C=C([N+](=O)[O-])C=CC2(C(=O)O)C(C)C)n1-c1ccc(F)cc1OC(F)F
InChIInChI=1S/C30H28F3N3O8S/c1-16(2)30(28(38)39)12-11-20(36(40)41)14-23(30)25-15-22(27(37)34-19-6-8-21(9-7-19)45(4,42)43)17(3)35(25)24-10-5-18(31)13-26(24)44-29(32)33/h5-16,23,29H,1-4H3,(H,34,37)(H,38,39)
InChIKeyXTFUEMZDEIAPPJ-UHFFFAOYSA-N
MW647.63 g/mol
LogP5.72
Rot. Bonds10

About 6-[1-[2-(difluoromethoxy)-4-fluorophenyl]-5-methyl-4-[(4-methylsulfonylphenyl)carbamoyl]pyrrol-2-yl]-4-nitro-1-propan-2-ylcyclohexa-2,4-diene-1-carboxylic acid

6-[1-[2-(difluoromethoxy)-4-fluorophenyl]-5-methyl-4-[(4-methylsulfonylphenyl)carbamoyl]pyrrol-2-yl]-4-nitro-1-propan-2-ylcyclohexa-2,4-diene-1-carboxylic acid (PubChem CID 67380411) has the molecular formula C30H28F3N3O8S and a molecular weight of 647.63 g/mol. Its IUPAC name is 6-[1-[2-(difluoromethoxy)-4-fluorophenyl]-5-methyl-4-[(4-methylsulfonylphenyl)carbamoyl]pyrrol-2-yl]-4-nitro-1-propan-2-ylcyclohexa-2,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name6-[1-[2-(difluoromethoxy)-4-fluorophenyl]-5-methyl-4-[(4-methylsulfonylphenyl)carbamoyl]pyrrol-2-yl]-4-nitro-1-propan-2-ylcyclohexa-2,4-diene-1-carboxylic acid
PubChem CID67380411
Molecular FormulaC30H28F3N3O8S
Molecular Weight647.63 g/mol
Exact Mass647.15
IUPAC Name6-[1-[2-(difluoromethoxy)-4-fluorophenyl]-5-methyl-4-[(4-methylsulfonylphenyl)carbamoyl]pyrrol-2-yl]-4-nitro-1-propan-2-ylcyclohexa-2,4-diene-1-carboxylic acid
SMILESCc1c(C(=O)Nc2ccc(S(C)(=O)=O)cc2)cc(C2C=C([N+](=O)[O-])C=CC2(C(=O)O)C(C)C)n1-c1ccc(F)cc1OC(F)F
InChIInChI=1S/C30H28F3N3O8S/c1-16(2)30(28(38)39)12-11-20(36(40)41)14-23(30)25-15-22(27(37)34-19-6-8-21(9-7-19)45(4,42)43)17(3)35(25)24-10-5-18(31)13-26(24)44-29(32)33/h5-16,23,29H,1-4H3,(H,34,37)(H,38,39)
InChIKeyXTFUEMZDEIAPPJ-UHFFFAOYSA-N
XLogP5.72
TPSA157.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.63
LogP ≤ 55.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[2-(difluoromethoxy)-4-fluorophenyl]-5-(2-hydroxypropyl)-2-methyl-N-(3-methyl-4-methylsulfonylphenyl)pyrrole-3-carboxamide
CID 75109698
1-[2-(difluoromethyl)-4-fluorophenyl]-5-(2-hydroxypropyl)-2-methyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide
CID 75109699
1-(2-chloro-4-fluorophenyl)-5-(2-fluoroethyl)-2-methyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide
CID 58482993
1-[4-chloro-2-(trifluoromethyl)phenyl]-5-(2-fluoropropyl)-2-methyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide
CID 75109750
N-(3-chloro-4-methylsulfonylphenyl)-1-(4-fluoro-2-methylphenyl)-5-[(2S)-2-hydroxypropyl]-2-methylpyrrole-3-carboxamide
CID 58483026
1-(4-fluoro-2-methylphenyl)-2-methyl-N-(3-methyl-4-methylsulfonylphenyl)-5-(2-phenylmethoxypropyl)pyrrole-3-carboxamide
CID 76800127
N-(3-chloro-4-methylsulfonylphenyl)-1-[4-fluoro-2-(trifluoromethyl)phenyl]-5-[(2S)-2-hydroxypropyl]-2-methylpyrrole-3-carboxamide
CID 58483035
1-(4-chloro-2-methylphenyl)-5-(2-fluoroethyl)-2-methyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide
CID 45279096
2-(difluoromethoxy)-N-(3-fluoro-4-methylphenyl)-5-nitrobenzamide
CID 112806014
[1-[4-chloro-2-(trifluoromethyl)phenyl]-5-methyl-4-[(4-methylsulfonylphenyl)carbamoyl]pyrrol-2-yl] acetate
CID 67376657
2,5-dimethyl-N-(4-methylsulfonylphenyl)-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
CID 58483001
N-[3-chloro-4-(difluoromethoxy)phenyl]-2,5-dimethyl-1-propan-2-ylpyrrole-3-carboxamide
CID 112794545

Frequently Asked Questions

What is the IUPAC name of 6-[1-[2-(difluoromethoxy)-4-fluorophenyl]-5-methyl-4-[(4-methylsulfonylphenyl)carbamoyl]pyrrol-2-yl]-4-nitro-1-propan-2-ylcyclohexa-2,4-diene-1-carboxylic acid?
The IUPAC name of 6-[1-[2-(difluoromethoxy)-4-fluorophenyl]-5-methyl-4-[(4-methylsulfonylphenyl)carbamoyl]pyrrol-2-yl]-4-nitro-1-propan-2-ylcyclohexa-2,4-diene-1-carboxylic acid (CID 67380411) is 6-[1-[2-(difluoromethoxy)-4-fluorophenyl]-5-methyl-4-[(4-methylsulfonylphenyl)carbamoyl]pyrrol-2-yl]-4-nitro-1-propan-2-ylcyclohexa-2,4-diene-1-carboxylic acid.
What is the SMILES notation for 6-[1-[2-(difluoromethoxy)-4-fluorophenyl]-5-methyl-4-[(4-methylsulfonylphenyl)carbamoyl]pyrrol-2-yl]-4-nitro-1-propan-2-ylcyclohexa-2,4-diene-1-carboxylic acid?
The canonical SMILES for 6-[1-[2-(difluoromethoxy)-4-fluorophenyl]-5-methyl-4-[(4-methylsulfonylphenyl)carbamoyl]pyrrol-2-yl]-4-nitro-1-propan-2-ylcyclohexa-2,4-diene-1-carboxylic acid is Cc1c(C(=O)Nc2ccc(S(C)(=O)=O)cc2)cc(C2C=C([N+](=O)[O-])C=CC2(C(=O)O)C(C)C)n1-c1ccc(F)cc1OC(F)F.
What is the InChIKey of 6-[1-[2-(difluoromethoxy)-4-fluorophenyl]-5-methyl-4-[(4-methylsulfonylphenyl)carbamoyl]pyrrol-2-yl]-4-nitro-1-propan-2-ylcyclohexa-2,4-diene-1-carboxylic acid?
The InChIKey is XTFUEMZDEIAPPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28F3N3O8S/c1-16(2)30(28(38)39)12-11-20(36(40)41)14-23(30)25-15-22(27(37)34-19-6-8-21(9-7-19)45(4,42)43)17(3)35(25)24-10-5-18(31)13-26(24)44-29(32)33/h5-16,23,29H,1-4H3,(H,34,37)(H,38,39).
What are the key properties of 6-[1-[2-(difluoromethoxy)-4-fluorophenyl]-5-methyl-4-[(4-methylsulfonylphenyl)carbamoyl]pyrrol-2-yl]-4-nitro-1-propan-2-ylcyclohexa-2,4-diene-1-carboxylic acid?
6-[1-[2-(difluoromethoxy)-4-fluorophenyl]-5-methyl-4-[(4-methylsulfonylphenyl)carbamoyl]pyrrol-2-yl]-4-nitro-1-propan-2-ylcyclohexa-2,4-diene-1-carboxylic acid has a molecular weight of 647.63 g/mol, XLogP of 5.72, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-[2-(difluoromethoxy)-4-fluorophenyl]-5-methyl-4-[(4-methylsulfonylphenyl)carbamoyl]pyrrol-2-yl]-4-nitro-1-propan-2-ylcyclohexa-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 67380411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).