2-[4-[[(3,4-difluoro-5-methyl-1H-pyrrol-2-yl)-hydroxymethyl]amino]-3-methoxypiperidin-1-yl]-1,3-thiazole-5-carboxylic acid

C16H20F2N4O4S — CID 143277553

About 2-[4-[[(3,4-difluoro-5-methyl-1H-pyrrol-2-yl)-hydroxymethyl]amino]-3-methoxypiperidin-1-yl]-1,3-thiazole-5-carboxylic acid

2-[4-[[(3,4-difluoro-5-methyl-1H-pyrrol-2-yl)-hydroxymethyl]amino]-3-methoxypiperidin-1-yl]-1,3-thiazole-5-carboxylic acid (PubChem CID 143277553) has the molecular formula C16H20F2N4O4S and a molecular weight of 402.42 g/mol. Its IUPAC name is 2-[4-[[(3,4-difluoro-5-methyl-1H-pyrrol-2-yl)-hydroxymethyl]amino]-3-methoxypiperidin-1-yl]-1,3-thiazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[4-[[(3,4-difluoro-5-methyl-1H-pyrrol-2-yl)-hydroxymethyl]amino]-3-methoxypiperidin-1-yl]-1,3-thiazole-5-carboxylic acid
• PubChem CID: 143277553
• Molecular Formula: C16H20F2N4O4S
• Molecular Weight: 402.42 g/mol
• Exact Mass: 402.12
• IUPAC Name: 2-[4-[[(3,4-difluoro-5-methyl-1H-pyrrol-2-yl)-hydroxymethyl]amino]-3-methoxypiperidin-1-yl]-1,3-thiazole-5-carboxylic acid
• SMILES: COC1CN(c2ncc(C(=O)O)s2)CCC1NC(O)c1[nH]c(C)c(F)c1F
• InChI: InChI=1S/C16H20F2N4O4S/c1-7-11(17)12(18)13(20-7)14(23)21-8-3-4-22(6-9(8)26-2)16-19-5-10(27-16)15(24)25/h5,8-9,14,20-21,23H,3-4,6H2,1-2H3,(H,24,25)
• InChIKey: LODAQCVVCMAGLT-UHFFFAOYSA-N
• XLogP: 1.63
• TPSA: 110.71 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	402.42
LogP ≤ 5	1.63
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(3,4-difluoro-5-methyl-1H-pyrrol-2-yl)-hydroxymethyl]amino]-3-methoxypiperidin-1-yl]-1,3-thiazole-5-carboxylic acid?

The IUPAC name of 2-[4-[[(3,4-difluoro-5-methyl-1H-pyrrol-2-yl)-hydroxymethyl]amino]-3-methoxypiperidin-1-yl]-1,3-thiazole-5-carboxylic acid (CID 143277553) is 2-[4-[[(3,4-difluoro-5-methyl-1H-pyrrol-2-yl)-hydroxymethyl]amino]-3-methoxypiperidin-1-yl]-1,3-thiazole-5-carboxylic acid.

What is the SMILES notation for 2-[4-[[(3,4-difluoro-5-methyl-1H-pyrrol-2-yl)-hydroxymethyl]amino]-3-methoxypiperidin-1-yl]-1,3-thiazole-5-carboxylic acid?

The canonical SMILES for 2-[4-[[(3,4-difluoro-5-methyl-1H-pyrrol-2-yl)-hydroxymethyl]amino]-3-methoxypiperidin-1-yl]-1,3-thiazole-5-carboxylic acid is COC1CN(c2ncc(C(=O)O)s2)CCC1NC(O)c1[nH]c(C)c(F)c1F.

What is the InChIKey of 2-[4-[[(3,4-difluoro-5-methyl-1H-pyrrol-2-yl)-hydroxymethyl]amino]-3-methoxypiperidin-1-yl]-1,3-thiazole-5-carboxylic acid?

The InChIKey is LODAQCVVCMAGLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F2N4O4S/c1-7-11(17)12(18)13(20-7)14(23)21-8-3-4-22(6-9(8)26-2)16-19-5-10(27-16)15(24)25/h5,8-9,14,20-21,23H,3-4,6H2,1-2H3,(H,24,25).

What are the key properties of 2-[4-[[(3,4-difluoro-5-methyl-1H-pyrrol-2-yl)-hydroxymethyl]amino]-3-methoxypiperidin-1-yl]-1,3-thiazole-5-carboxylic acid?

2-[4-[[(3,4-difluoro-5-methyl-1H-pyrrol-2-yl)-hydroxymethyl]amino]-3-methoxypiperidin-1-yl]-1,3-thiazole-5-carboxylic acid has a molecular weight of 402.42 g/mol, XLogP of 1.63, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[(3,4-difluoro-5-methyl-1H-pyrrol-2-yl)-hydroxymethyl]amino]-3-methoxypiperidin-1-yl]-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 143277553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).