2-[[4-[5-[[1-(2,2-difluoroethyl)pyrrolidin-3-yl]amino]-5-oxopentyl]triazol-1-yl]methyl]-1,3-thiazole-4-carboxylic acid

C18H24F2N6O3S — CID 166325859

About 2-[[4-[5-[[1-(2,2-difluoroethyl)pyrrolidin-3-yl]amino]-5-oxopentyl]triazol-1-yl]methyl]-1,3-thiazole-4-carboxylic acid

2-[[4-[5-[[1-(2,2-difluoroethyl)pyrrolidin-3-yl]amino]-5-oxopentyl]triazol-1-yl]methyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 166325859) has the molecular formula C18H24F2N6O3S and a molecular weight of 442.49 g/mol. Its IUPAC name is 2-[[4-[5-[[1-(2,2-difluoroethyl)pyrrolidin-3-yl]amino]-5-oxopentyl]triazol-1-yl]methyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[4-[5-[[1-(2,2-difluoroethyl)pyrrolidin-3-yl]amino]-5-oxopentyl]triazol-1-yl]methyl]-1,3-thiazole-4-carboxylic acid
• PubChem CID: 166325859
• Molecular Formula: C18H24F2N6O3S
• Molecular Weight: 442.49 g/mol
• Exact Mass: 442.16
• IUPAC Name: 2-[[4-[5-[[1-(2,2-difluoroethyl)pyrrolidin-3-yl]amino]-5-oxopentyl]triazol-1-yl]methyl]-1,3-thiazole-4-carboxylic acid
• SMILES: O=C(CCCCc1cn(Cc2nc(C(=O)O)cs2)nn1)NC1CCN(CC(F)F)C1
• InChI: InChI=1S/C18H24F2N6O3S/c19-15(20)9-25-6-5-12(7-25)21-16(27)4-2-1-3-13-8-26(24-23-13)10-17-22-14(11-30-17)18(28)29/h8,11-12,15H,1-7,9-10H2,(H,21,27)(H,28,29)
• InChIKey: BTOORZAEGRBJDS-UHFFFAOYSA-N
• XLogP: 1.65
• TPSA: 113.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	442.49
LogP ≤ 5	1.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[5-[[1-(2,2-difluoroethyl)pyrrolidin-3-yl]amino]-5-oxopentyl]triazol-1-yl]methyl]-1,3-thiazole-4-carboxylic acid?

The IUPAC name of 2-[[4-[5-[[1-(2,2-difluoroethyl)pyrrolidin-3-yl]amino]-5-oxopentyl]triazol-1-yl]methyl]-1,3-thiazole-4-carboxylic acid (CID 166325859) is 2-[[4-[5-[[1-(2,2-difluoroethyl)pyrrolidin-3-yl]amino]-5-oxopentyl]triazol-1-yl]methyl]-1,3-thiazole-4-carboxylic acid.

What is the SMILES notation for 2-[[4-[5-[[1-(2,2-difluoroethyl)pyrrolidin-3-yl]amino]-5-oxopentyl]triazol-1-yl]methyl]-1,3-thiazole-4-carboxylic acid?

The canonical SMILES for 2-[[4-[5-[[1-(2,2-difluoroethyl)pyrrolidin-3-yl]amino]-5-oxopentyl]triazol-1-yl]methyl]-1,3-thiazole-4-carboxylic acid is O=C(CCCCc1cn(Cc2nc(C(=O)O)cs2)nn1)NC1CCN(CC(F)F)C1.

What is the InChIKey of 2-[[4-[5-[[1-(2,2-difluoroethyl)pyrrolidin-3-yl]amino]-5-oxopentyl]triazol-1-yl]methyl]-1,3-thiazole-4-carboxylic acid?

The InChIKey is BTOORZAEGRBJDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24F2N6O3S/c19-15(20)9-25-6-5-12(7-25)21-16(27)4-2-1-3-13-8-26(24-23-13)10-17-22-14(11-30-17)18(28)29/h8,11-12,15H,1-7,9-10H2,(H,21,27)(H,28,29).

What are the key properties of 2-[[4-[5-[[1-(2,2-difluoroethyl)pyrrolidin-3-yl]amino]-5-oxopentyl]triazol-1-yl]methyl]-1,3-thiazole-4-carboxylic acid?

2-[[4-[5-[[1-(2,2-difluoroethyl)pyrrolidin-3-yl]amino]-5-oxopentyl]triazol-1-yl]methyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 442.49 g/mol, XLogP of 1.65, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[5-[[1-(2,2-difluoroethyl)pyrrolidin-3-yl]amino]-5-oxopentyl]triazol-1-yl]methyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 166325859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).