4-[2-carbamoyl-4-[4-(2-fluoroprop-2-enoylamino)-2-methylphenyl]-5-methyl-1H-pyrrol-3-yl]-2-fluorobenzoic acid

C23H19F2N3O4 — CID 170700000

IUPAC4-[2-carbamoyl-4-[4-(2-fluoroprop-2-enoylamino)-2-methylphenyl]-5-methyl-1H-pyrrol-3-yl]-2-fluorobenzoic acid
SMILESC=C(F)C(=O)Nc1ccc(-c2c(C)[nH]c(C(N)=O)c2-c2ccc(C(=O)O)c(F)c2)c(C)c1
InChIInChI=1S/C23H19F2N3O4/c1-10-8-14(28-22(30)11(2)24)5-7-15(10)18-12(3)27-20(21(26)29)19(18)13-4-6-16(23(31)32)17(25)9-13/h4-9,27H,2H2,1,3H3,(H2,26,29)(H,28,30)(H,31,32)
InChIKeyHUQPJQHXQITBCX-UHFFFAOYSA-N
MW439.42 g/mol
LogP4.32
Rot. Bonds6

About 4-[2-carbamoyl-4-[4-(2-fluoroprop-2-enoylamino)-2-methylphenyl]-5-methyl-1H-pyrrol-3-yl]-2-fluorobenzoic acid

4-[2-carbamoyl-4-[4-(2-fluoroprop-2-enoylamino)-2-methylphenyl]-5-methyl-1H-pyrrol-3-yl]-2-fluorobenzoic acid (PubChem CID 170700000) has the molecular formula C23H19F2N3O4 and a molecular weight of 439.42 g/mol. Its IUPAC name is 4-[2-carbamoyl-4-[4-(2-fluoroprop-2-enoylamino)-2-methylphenyl]-5-methyl-1H-pyrrol-3-yl]-2-fluorobenzoic acid.

Molecular Properties

Compound Name4-[2-carbamoyl-4-[4-(2-fluoroprop-2-enoylamino)-2-methylphenyl]-5-methyl-1H-pyrrol-3-yl]-2-fluorobenzoic acid
PubChem CID170700000
Molecular FormulaC23H19F2N3O4
Molecular Weight439.42 g/mol
Exact Mass439.13
IUPAC Name4-[2-carbamoyl-4-[4-(2-fluoroprop-2-enoylamino)-2-methylphenyl]-5-methyl-1H-pyrrol-3-yl]-2-fluorobenzoic acid
SMILESC=C(F)C(=O)Nc1ccc(-c2c(C)[nH]c(C(N)=O)c2-c2ccc(C(=O)O)c(F)c2)c(C)c1
InChIInChI=1S/C23H19F2N3O4/c1-10-8-14(28-22(30)11(2)24)5-7-15(10)18-12(3)27-20(21(26)29)19(18)13-4-6-16(23(31)32)17(25)9-13/h4-9,27H,2H2,1,3H3,(H2,26,29)(H,28,30)(H,31,32)
InChIKeyHUQPJQHXQITBCX-UHFFFAOYSA-N
XLogP4.32
TPSA125.28 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.42
LogP ≤ 54.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(cyclopropylmethylcarbamoyl)-3-fluorophenyl]-4-[4-(2-fluoroprop-2-enoylamino)-2-methylphenyl]-5-methyl-1H-pyrrole-2-carboxamide
CID 175577268
4-[2-carbamoyl-5-chloro-4-[2-fluoro-4-(2-fluoroprop-2-enoylamino)phenyl]-1H-pyrrol-3-yl]-2-methoxybenzoic acid
CID 175577269
tert-butyl 4-[4-(4-amino-2-methylphenyl)-2-carbamoyl-5-methyl-1H-pyrrol-3-yl]-2-fluorobenzoate
CID 170700026
2-fluoro-4-(5-fluoro-2-methylphenyl)benzoic acid
CID 53211117
2-fluoro-4-[2-methyl-4-(trifluoromethyl)phenyl]benzoic acid
CID 102755421
2-(4-fluoroanilino)-4-(4-fluoro-2-methylphenyl)benzoic acid
CID 68963266
4-(2-carbamoylphenyl)-2-fluorobenzoic acid
CID 150992694
4-(2,5-dimethylphenyl)-2-fluorobenzoic acid
CID 53211178
5-fluoro-2-(3-fluoro-4-methylphenyl)benzoic acid
CID 53225548
3-[4-[(3-fluoro-4-methylphenyl)carbamoylamino]phenyl]-1H-indole-2-carboxamide
CID 11545848
5-carbamoyl-4-[4-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-pyrrole-3-carboxylic acid
CID 67213068
2-fluoro-4-(2-fluoro-5-methylphenyl)benzoic acid
CID 53211098

Frequently Asked Questions

What is the IUPAC name of 4-[2-carbamoyl-4-[4-(2-fluoroprop-2-enoylamino)-2-methylphenyl]-5-methyl-1H-pyrrol-3-yl]-2-fluorobenzoic acid?
The IUPAC name of 4-[2-carbamoyl-4-[4-(2-fluoroprop-2-enoylamino)-2-methylphenyl]-5-methyl-1H-pyrrol-3-yl]-2-fluorobenzoic acid (CID 170700000) is 4-[2-carbamoyl-4-[4-(2-fluoroprop-2-enoylamino)-2-methylphenyl]-5-methyl-1H-pyrrol-3-yl]-2-fluorobenzoic acid.
What is the SMILES notation for 4-[2-carbamoyl-4-[4-(2-fluoroprop-2-enoylamino)-2-methylphenyl]-5-methyl-1H-pyrrol-3-yl]-2-fluorobenzoic acid?
The canonical SMILES for 4-[2-carbamoyl-4-[4-(2-fluoroprop-2-enoylamino)-2-methylphenyl]-5-methyl-1H-pyrrol-3-yl]-2-fluorobenzoic acid is C=C(F)C(=O)Nc1ccc(-c2c(C)[nH]c(C(N)=O)c2-c2ccc(C(=O)O)c(F)c2)c(C)c1.
What is the InChIKey of 4-[2-carbamoyl-4-[4-(2-fluoroprop-2-enoylamino)-2-methylphenyl]-5-methyl-1H-pyrrol-3-yl]-2-fluorobenzoic acid?
The InChIKey is HUQPJQHXQITBCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F2N3O4/c1-10-8-14(28-22(30)11(2)24)5-7-15(10)18-12(3)27-20(21(26)29)19(18)13-4-6-16(23(31)32)17(25)9-13/h4-9,27H,2H2,1,3H3,(H2,26,29)(H,28,30)(H,31,32).
What are the key properties of 4-[2-carbamoyl-4-[4-(2-fluoroprop-2-enoylamino)-2-methylphenyl]-5-methyl-1H-pyrrol-3-yl]-2-fluorobenzoic acid?
4-[2-carbamoyl-4-[4-(2-fluoroprop-2-enoylamino)-2-methylphenyl]-5-methyl-1H-pyrrol-3-yl]-2-fluorobenzoic acid has a molecular weight of 439.42 g/mol, XLogP of 4.32, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-carbamoyl-4-[4-(2-fluoroprop-2-enoylamino)-2-methylphenyl]-5-methyl-1H-pyrrol-3-yl]-2-fluorobenzoic acid is sourced from PubChem (CID 170700000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).