4-[2-carbamoyl-5-chloro-4-[2-fluoro-4-(2-fluoroprop-2-enoylamino)phenyl]-1H-pyrrol-3-yl]-2-methoxybenzoic acid

C22H16ClF2N3O5 — CID 175577269

IUPAC4-[2-carbamoyl-5-chloro-4-[2-fluoro-4-(2-fluoroprop-2-enoylamino)phenyl]-1H-pyrrol-3-yl]-2-methoxybenzoic acid
SMILESC=C(F)C(=O)Nc1ccc(-c2c(Cl)[nH]c(C(N)=O)c2-c2ccc(C(=O)O)c(OC)c2)c(F)c1
InChIInChI=1S/C22H16ClF2N3O5/c1-9(24)21(30)27-11-4-6-12(14(25)8-11)17-16(18(20(26)29)28-19(17)23)10-3-5-13(22(31)32)15(7-10)33-2/h3-8,28H,1H2,2H3,(H2,26,29)(H,27,30)(H,31,32)
InChIKeyPVVMXLBYUNFCRM-UHFFFAOYSA-N
MW475.84 g/mol
LogP4.37
Rot. Bonds7

About 4-[2-carbamoyl-5-chloro-4-[2-fluoro-4-(2-fluoroprop-2-enoylamino)phenyl]-1H-pyrrol-3-yl]-2-methoxybenzoic acid

4-[2-carbamoyl-5-chloro-4-[2-fluoro-4-(2-fluoroprop-2-enoylamino)phenyl]-1H-pyrrol-3-yl]-2-methoxybenzoic acid (PubChem CID 175577269) has the molecular formula C22H16ClF2N3O5 and a molecular weight of 475.84 g/mol. Its IUPAC name is 4-[2-carbamoyl-5-chloro-4-[2-fluoro-4-(2-fluoroprop-2-enoylamino)phenyl]-1H-pyrrol-3-yl]-2-methoxybenzoic acid.

Molecular Properties

Compound Name4-[2-carbamoyl-5-chloro-4-[2-fluoro-4-(2-fluoroprop-2-enoylamino)phenyl]-1H-pyrrol-3-yl]-2-methoxybenzoic acid
PubChem CID175577269
Molecular FormulaC22H16ClF2N3O5
Molecular Weight475.84 g/mol
Exact Mass475.07
IUPAC Name4-[2-carbamoyl-5-chloro-4-[2-fluoro-4-(2-fluoroprop-2-enoylamino)phenyl]-1H-pyrrol-3-yl]-2-methoxybenzoic acid
SMILESC=C(F)C(=O)Nc1ccc(-c2c(Cl)[nH]c(C(N)=O)c2-c2ccc(C(=O)O)c(OC)c2)c(F)c1
InChIInChI=1S/C22H16ClF2N3O5/c1-9(24)21(30)27-11-4-6-12(14(25)8-11)17-16(18(20(26)29)28-19(17)23)10-3-5-13(22(31)32)15(7-10)33-2/h3-8,28H,1H2,2H3,(H2,26,29)(H,27,30)(H,31,32)
InChIKeyPVVMXLBYUNFCRM-UHFFFAOYSA-N
XLogP4.37
TPSA134.51 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.84
LogP ≤ 54.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-[2-carbamoyl-5-chloro-4-[2-fluoro-4-(2-fluoroprop-2-enoylamino)phenyl]-1H-pyrrol-3-yl]-2-methoxybenzoic acid 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

4-[2-carbamoyl-4-[4-(2-fluoroprop-2-enoylamino)-2-methylphenyl]-5-methyl-1H-pyrrol-3-yl]-2-fluorobenzoic acid
CID 170700000
3-[4-(cyclopropylmethylcarbamoyl)-3-fluorophenyl]-4-[4-(2-fluoroprop-2-enoylamino)-2-methylphenyl]-5-methyl-1H-pyrrole-2-carboxamide
CID 175577268
4-(carbamoylamino)-2-methoxybenzoic acid
CID 107208856
4-(3-carbamoyl-4-chlorophenyl)-2-methoxybenzoic acid
CID 53228064
4-[4-amino-6-[2-fluoro-4-(2-fluoroprop-2-enoylamino)phenyl]pyrazolo[5,1-f][1,2,4]triazin-5-yl]-N-(3-fluorocyclobutyl)-2-methoxybenzamide
CID 171617392
4-(3-fluoro-4-methoxyphenyl)-2-methoxybenzoic acid
CID 53226547
2-chloro-4-(4-fluoro-3-methoxyphenyl)benzoic acid
CID 53226579
4-[(4-fluorobenzoyl)amino]-2-methoxybenzoic acid
CID 107208628
4-[4-amino-6-[2-chloro-4-(2-fluoroprop-2-enoylamino)phenyl]pyrazolo[5,1-f][1,2,4]triazin-5-yl]-2-methoxy-N-[1-(trifluoromethyl)cyclopropyl]benzamide
CID 171617370
4-(5-fluoro-2-hydroxyphenyl)-2-methoxybenzoic acid
CID 53225720
4-(3,5-difluorophenyl)-2-methoxybenzoic acid
CID 53225906
4-(2-chlorophenyl)-2-methoxybenzoic acid
CID 53225805

Frequently Asked Questions

What is the IUPAC name of 4-[2-carbamoyl-5-chloro-4-[2-fluoro-4-(2-fluoroprop-2-enoylamino)phenyl]-1H-pyrrol-3-yl]-2-methoxybenzoic acid?
The IUPAC name of 4-[2-carbamoyl-5-chloro-4-[2-fluoro-4-(2-fluoroprop-2-enoylamino)phenyl]-1H-pyrrol-3-yl]-2-methoxybenzoic acid (CID 175577269) is 4-[2-carbamoyl-5-chloro-4-[2-fluoro-4-(2-fluoroprop-2-enoylamino)phenyl]-1H-pyrrol-3-yl]-2-methoxybenzoic acid.
What is the SMILES notation for 4-[2-carbamoyl-5-chloro-4-[2-fluoro-4-(2-fluoroprop-2-enoylamino)phenyl]-1H-pyrrol-3-yl]-2-methoxybenzoic acid?
The canonical SMILES for 4-[2-carbamoyl-5-chloro-4-[2-fluoro-4-(2-fluoroprop-2-enoylamino)phenyl]-1H-pyrrol-3-yl]-2-methoxybenzoic acid is C=C(F)C(=O)Nc1ccc(-c2c(Cl)[nH]c(C(N)=O)c2-c2ccc(C(=O)O)c(OC)c2)c(F)c1.
What is the InChIKey of 4-[2-carbamoyl-5-chloro-4-[2-fluoro-4-(2-fluoroprop-2-enoylamino)phenyl]-1H-pyrrol-3-yl]-2-methoxybenzoic acid?
The InChIKey is PVVMXLBYUNFCRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClF2N3O5/c1-9(24)21(30)27-11-4-6-12(14(25)8-11)17-16(18(20(26)29)28-19(17)23)10-3-5-13(22(31)32)15(7-10)33-2/h3-8,28H,1H2,2H3,(H2,26,29)(H,27,30)(H,31,32).
What are the key properties of 4-[2-carbamoyl-5-chloro-4-[2-fluoro-4-(2-fluoroprop-2-enoylamino)phenyl]-1H-pyrrol-3-yl]-2-methoxybenzoic acid?
4-[2-carbamoyl-5-chloro-4-[2-fluoro-4-(2-fluoroprop-2-enoylamino)phenyl]-1H-pyrrol-3-yl]-2-methoxybenzoic acid has a molecular weight of 475.84 g/mol, XLogP of 4.37, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-carbamoyl-5-chloro-4-[2-fluoro-4-(2-fluoroprop-2-enoylamino)phenyl]-1H-pyrrol-3-yl]-2-methoxybenzoic acid is sourced from PubChem (CID 175577269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).