4-[[1-[[2-(3-fluoropiperidin-1-yl)-1,3-thiazol-4-yl]methyl]-4-methylpyrrole-2-carbonyl]amino]benzoic acid

C22H23FN4O3S — CID 142463508

IUPAC4-[[1-[[2-(3-fluoropiperidin-1-yl)-1,3-thiazol-4-yl]methyl]-4-methylpyrrole-2-carbonyl]amino]benzoic acid
SMILESCc1cc(C(=O)Nc2ccc(C(=O)O)cc2)n(Cc2csc(N3CCCC(F)C3)n2)c1
InChIInChI=1S/C22H23FN4O3S/c1-14-9-19(20(28)24-17-6-4-15(5-7-17)21(29)30)27(10-14)12-18-13-31-22(25-18)26-8-2-3-16(23)11-26/h4-7,9-10,13,16H,2-3,8,11-12H2,1H3,(H,24,28)(H,29,30)
InChIKeyBRPFIFBQKXYBDF-UHFFFAOYSA-N
MW442.52 g/mol
LogP4.19
Rot. Bonds6

About 4-[[1-[[2-(3-fluoropiperidin-1-yl)-1,3-thiazol-4-yl]methyl]-4-methylpyrrole-2-carbonyl]amino]benzoic acid

4-[[1-[[2-(3-fluoropiperidin-1-yl)-1,3-thiazol-4-yl]methyl]-4-methylpyrrole-2-carbonyl]amino]benzoic acid (PubChem CID 142463508) has the molecular formula C22H23FN4O3S and a molecular weight of 442.52 g/mol. Its IUPAC name is 4-[[1-[[2-(3-fluoropiperidin-1-yl)-1,3-thiazol-4-yl]methyl]-4-methylpyrrole-2-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[1-[[2-(3-fluoropiperidin-1-yl)-1,3-thiazol-4-yl]methyl]-4-methylpyrrole-2-carbonyl]amino]benzoic acid
PubChem CID142463508
Molecular FormulaC22H23FN4O3S
Molecular Weight442.52 g/mol
Exact Mass442.15
IUPAC Name4-[[1-[[2-(3-fluoropiperidin-1-yl)-1,3-thiazol-4-yl]methyl]-4-methylpyrrole-2-carbonyl]amino]benzoic acid
SMILESCc1cc(C(=O)Nc2ccc(C(=O)O)cc2)n(Cc2csc(N3CCCC(F)C3)n2)c1
InChIInChI=1S/C22H23FN4O3S/c1-14-9-19(20(28)24-17-6-4-15(5-7-17)21(29)30)27(10-14)12-18-13-31-22(25-18)26-8-2-3-16(23)11-26/h4-7,9-10,13,16H,2-3,8,11-12H2,1H3,(H,24,28)(H,29,30)
InChIKeyBRPFIFBQKXYBDF-UHFFFAOYSA-N
XLogP4.19
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 ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-[[2-(3-fluoropiperidin-1-yl)-1,3-thiazol-4-yl]methyl]-4-methylpyrrole-2-carbonyl]amino]benzoic acid?
The IUPAC name of 4-[[1-[[2-(3-fluoropiperidin-1-yl)-1,3-thiazol-4-yl]methyl]-4-methylpyrrole-2-carbonyl]amino]benzoic acid (CID 142463508) is 4-[[1-[[2-(3-fluoropiperidin-1-yl)-1,3-thiazol-4-yl]methyl]-4-methylpyrrole-2-carbonyl]amino]benzoic acid.
What is the SMILES notation for 4-[[1-[[2-(3-fluoropiperidin-1-yl)-1,3-thiazol-4-yl]methyl]-4-methylpyrrole-2-carbonyl]amino]benzoic acid?
The canonical SMILES for 4-[[1-[[2-(3-fluoropiperidin-1-yl)-1,3-thiazol-4-yl]methyl]-4-methylpyrrole-2-carbonyl]amino]benzoic acid is Cc1cc(C(=O)Nc2ccc(C(=O)O)cc2)n(Cc2csc(N3CCCC(F)C3)n2)c1.
What is the InChIKey of 4-[[1-[[2-(3-fluoropiperidin-1-yl)-1,3-thiazol-4-yl]methyl]-4-methylpyrrole-2-carbonyl]amino]benzoic acid?
The InChIKey is BRPFIFBQKXYBDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN4O3S/c1-14-9-19(20(28)24-17-6-4-15(5-7-17)21(29)30)27(10-14)12-18-13-31-22(25-18)26-8-2-3-16(23)11-26/h4-7,9-10,13,16H,2-3,8,11-12H2,1H3,(H,24,28)(H,29,30).
What are the key properties of 4-[[1-[[2-(3-fluoropiperidin-1-yl)-1,3-thiazol-4-yl]methyl]-4-methylpyrrole-2-carbonyl]amino]benzoic acid?
4-[[1-[[2-(3-fluoropiperidin-1-yl)-1,3-thiazol-4-yl]methyl]-4-methylpyrrole-2-carbonyl]amino]benzoic acid has a molecular weight of 442.52 g/mol, XLogP of 4.19, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[[2-(3-fluoropiperidin-1-yl)-1,3-thiazol-4-yl]methyl]-4-methylpyrrole-2-carbonyl]amino]benzoic acid is sourced from PubChem (CID 142463508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).