2-[[3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-8-(methylamino)-6-[(1-methylcyclopropyl)sulfamoyl]imidazo[1,5-a]pyridin-1-yl]methyl]-3,3,3-trifluoropropanoic acid

C19H19F5N6O4S2 — CID 178165125

About 2-[[3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-8-(methylamino)-6-[(1-methylcyclopropyl)sulfamoyl]imidazo[1,5-a]pyridin-1-yl]methyl]-3,3,3-trifluoropropanoic acid

2-[[3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-8-(methylamino)-6-[(1-methylcyclopropyl)sulfamoyl]imidazo[1,5-a]pyridin-1-yl]methyl]-3,3,3-trifluoropropanoic acid (PubChem CID 178165125) has the molecular formula C19H19F5N6O4S2 and a molecular weight of 554.52 g/mol. Its IUPAC name is 2-[[3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-8-(methylamino)-6-[(1-methylcyclopropyl)sulfamoyl]imidazo[1,5-a]pyridin-1-yl]methyl]-3,3,3-trifluoropropanoic acid.

Molecular Properties

• Compound Name: 2-[[3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-8-(methylamino)-6-[(1-methylcyclopropyl)sulfamoyl]imidazo[1,5-a]pyridin-1-yl]methyl]-3,3,3-trifluoropropanoic acid
• PubChem CID: 178165125
• Molecular Formula: C19H19F5N6O4S2
• Molecular Weight: 554.52 g/mol
• Exact Mass: 554.08
• IUPAC Name: 2-[[3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-8-(methylamino)-6-[(1-methylcyclopropyl)sulfamoyl]imidazo[1,5-a]pyridin-1-yl]methyl]-3,3,3-trifluoropropanoic acid
• SMILES: CNc1cc(S(=O)(=O)NC2(C)CC2)cn2c(-c3nnc(C(F)F)s3)nc(CC(C(=O)O)C(F)(F)F)c12
• InChI: InChI=1S/C19H19F5N6O4S2/c1-18(3-4-18)29-36(33,34)8-5-10(25-2)12-11(6-9(17(31)32)19(22,23)24)26-14(30(12)7-8)16-28-27-15(35-16)13(20)21/h5,7,9,13,25,29H,3-4,6H2,1-2H3,(H,31,32)
• InChIKey: NUGQCIMDALOHEG-UHFFFAOYSA-N
• XLogP: 3.47
• TPSA: 138.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.52
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-8-(methylamino)-6-[(1-methylcyclopropyl)sulfamoyl]imidazo[1,5-a]pyridin-1-yl]methyl]-3,3,3-trifluoropropanoic acid?

The IUPAC name of 2-[[3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-8-(methylamino)-6-[(1-methylcyclopropyl)sulfamoyl]imidazo[1,5-a]pyridin-1-yl]methyl]-3,3,3-trifluoropropanoic acid (CID 178165125) is 2-[[3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-8-(methylamino)-6-[(1-methylcyclopropyl)sulfamoyl]imidazo[1,5-a]pyridin-1-yl]methyl]-3,3,3-trifluoropropanoic acid.

What is the SMILES notation for 2-[[3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-8-(methylamino)-6-[(1-methylcyclopropyl)sulfamoyl]imidazo[1,5-a]pyridin-1-yl]methyl]-3,3,3-trifluoropropanoic acid?

The canonical SMILES for 2-[[3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-8-(methylamino)-6-[(1-methylcyclopropyl)sulfamoyl]imidazo[1,5-a]pyridin-1-yl]methyl]-3,3,3-trifluoropropanoic acid is CNc1cc(S(=O)(=O)NC2(C)CC2)cn2c(-c3nnc(C(F)F)s3)nc(CC(C(=O)O)C(F)(F)F)c12.

What is the InChIKey of 2-[[3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-8-(methylamino)-6-[(1-methylcyclopropyl)sulfamoyl]imidazo[1,5-a]pyridin-1-yl]methyl]-3,3,3-trifluoropropanoic acid?

The InChIKey is NUGQCIMDALOHEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F5N6O4S2/c1-18(3-4-18)29-36(33,34)8-5-10(25-2)12-11(6-9(17(31)32)19(22,23)24)26-14(30(12)7-8)16-28-27-15(35-16)13(20)21/h5,7,9,13,25,29H,3-4,6H2,1-2H3,(H,31,32).

What are the key properties of 2-[[3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-8-(methylamino)-6-[(1-methylcyclopropyl)sulfamoyl]imidazo[1,5-a]pyridin-1-yl]methyl]-3,3,3-trifluoropropanoic acid?

2-[[3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-8-(methylamino)-6-[(1-methylcyclopropyl)sulfamoyl]imidazo[1,5-a]pyridin-1-yl]methyl]-3,3,3-trifluoropropanoic acid has a molecular weight of 554.52 g/mol, XLogP of 3.47, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-8-(methylamino)-6-[(1-methylcyclopropyl)sulfamoyl]imidazo[1,5-a]pyridin-1-yl]methyl]-3,3,3-trifluoropropanoic acid is sourced from PubChem (CID 178165125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).