2-fluoro-4-[[4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoic acid

C22H23FN4O3S — CID 146501171

IUPAC2-fluoro-4-[[4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoic acid
SMILESCc1cc(C(=O)Nc2ccc(C(=O)O)c(F)c2)n(Cc2csc(N3CCCCC3)n2)c1
InChIInChI=1S/C22H23FN4O3S/c1-14-9-19(20(28)24-15-5-6-17(21(29)30)18(23)10-15)27(11-14)12-16-13-31-22(25-16)26-7-3-2-4-8-26/h5-6,9-11,13H,2-4,7-8,12H2,1H3,(H,24,28)(H,29,30)
InChIKeyKWBBARAYJLLIGX-UHFFFAOYSA-N
MW442.52 g/mol
LogP4.38
Rot. Bonds6

About 2-fluoro-4-[[4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoic acid

2-fluoro-4-[[4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoic acid (PubChem CID 146501171) has the molecular formula C22H23FN4O3S and a molecular weight of 442.52 g/mol. Its IUPAC name is 2-fluoro-4-[[4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name2-fluoro-4-[[4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoic acid
PubChem CID146501171
Molecular FormulaC22H23FN4O3S
Molecular Weight442.52 g/mol
Exact Mass442.15
IUPAC Name2-fluoro-4-[[4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoic acid
SMILESCc1cc(C(=O)Nc2ccc(C(=O)O)c(F)c2)n(Cc2csc(N3CCCCC3)n2)c1
InChIInChI=1S/C22H23FN4O3S/c1-14-9-19(20(28)24-15-5-6-17(21(29)30)18(23)10-15)27(11-14)12-16-13-31-22(25-16)26-7-3-2-4-8-26/h5-6,9-11,13H,2-4,7-8,12H2,1H3,(H,24,28)(H,29,30)
InChIKeyKWBBARAYJLLIGX-UHFFFAOYSA-N
XLogP4.38
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-fluoro-4-[[4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoic 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

3-fluoro-4-iodoaniline;N-(3-fluoro-4-iodophenyl)-4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxamide;4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxylic acid
CID 158200924
4-[[4-methyl-1-[(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoic acid
CID 142463555
N-(1H-indazol-5-yl)-4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxamide
CID 146501169
methyl 4-[[4-methyl-1-[(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoate;4-[[4-methyl-1-[(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoic acid
CID 160950755
4-[[4-methyl-1-[(2-morpholin-4-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoic acid
CID 142463492
methyl 4-[[4-methyl-1-[(2-morpholin-4-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoate
CID 142463558
4-iodoaniline;N-(4-iodophenyl)-4-methyl-1-[[2-(3-methylpiperidin-1-yl)-1,3-thiazol-4-yl]methyl]pyrrole-2-carboxamide;4-methyl-1-[[2-(3-methylpiperidin-1-yl)-1,3-thiazol-4-yl]methyl]pyrrole-2-carboxylic acid
CID 158065682
N-(4-formylphenyl)-4-nitro-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxamide
CID 142463638
N-(3,4-dihydro-2H-chromen-3-yl)-4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxamide
CID 142463575
4-[[4-methyl-1-[(4-methyl-6-piperidin-1-yl-2-pyridinyl)methyl]pyrrole-2-carbonyl]amino]benzoic acid
CID 142463655
4-methyl-N-(oxan-3-yl)-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxamide;4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxylic acid;oxan-3-amine
CID 161343618
1-[4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrol-2-yl]-2-(4-pyridin-3-ylphenyl)ethanone
CID 159771460

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[[4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoic acid?
The IUPAC name of 2-fluoro-4-[[4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoic acid (CID 146501171) is 2-fluoro-4-[[4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoic acid.
What is the SMILES notation for 2-fluoro-4-[[4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoic acid?
The canonical SMILES for 2-fluoro-4-[[4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoic acid is Cc1cc(C(=O)Nc2ccc(C(=O)O)c(F)c2)n(Cc2csc(N3CCCCC3)n2)c1.
What is the InChIKey of 2-fluoro-4-[[4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoic acid?
The InChIKey is KWBBARAYJLLIGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN4O3S/c1-14-9-19(20(28)24-15-5-6-17(21(29)30)18(23)10-15)27(11-14)12-16-13-31-22(25-16)26-7-3-2-4-8-26/h5-6,9-11,13H,2-4,7-8,12H2,1H3,(H,24,28)(H,29,30).
What are the key properties of 2-fluoro-4-[[4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoic acid?
2-fluoro-4-[[4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoic acid has a molecular weight of 442.52 g/mol, XLogP of 4.38, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[[4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoic acid is sourced from PubChem (CID 146501171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).