1-bromo-8-chloro-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-[1-(trideuteriomethyl)cyclopropyl]imidazo[1,5-a]pyridine-6-sulfonamide

C14H11BrClF2N5O2S2 — CID 170700073

About 1-bromo-8-chloro-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-[1-(trideuteriomethyl)cyclopropyl]imidazo[1,5-a]pyridine-6-sulfonamide

1-bromo-8-chloro-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-[1-(trideuteriomethyl)cyclopropyl]imidazo[1,5-a]pyridine-6-sulfonamide (PubChem CID 170700073) has the molecular formula C14H11BrClF2N5O2S2 and a molecular weight of 501.78 g/mol. Its IUPAC name is 1-bromo-8-chloro-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-[1-(trideuteriomethyl)cyclopropyl]imidazo[1,5-a]pyridine-6-sulfonamide.

Molecular Properties

• Compound Name: 1-bromo-8-chloro-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-[1-(trideuteriomethyl)cyclopropyl]imidazo[1,5-a]pyridine-6-sulfonamide
• PubChem CID: 170700073
• Molecular Formula: C14H11BrClF2N5O2S2
• Molecular Weight: 501.78 g/mol
• Exact Mass: 499.94
• IUPAC Name: 1-bromo-8-chloro-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-[1-(trideuteriomethyl)cyclopropyl]imidazo[1,5-a]pyridine-6-sulfonamide
• SMILES: [2H]C([2H])([2H])C1(NS(=O)(=O)c2cc(Cl)c3c(Br)nc(-c4nnc(C(F)F)s4)n3c2)CC1
• InChI: InChI=1S/C14H11BrClF2N5O2S2/c1-14(2-3-14)22-27(24,25)6-4-7(16)8-9(15)19-11(23(8)5-6)13-21-20-12(26-13)10(17)18/h4-5,10,22H,2-3H2,1H3/i1D3
• InChIKey: PTNKALZQPSZAAT-FIBGUPNXSA-N
• XLogP: 4.04
• TPSA: 89.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.78
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-bromo-8-chloro-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-[1-(trideuteriomethyl)cyclopropyl]imidazo[1,5-a]pyridine-6-sulfonamide?

The IUPAC name of 1-bromo-8-chloro-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-[1-(trideuteriomethyl)cyclopropyl]imidazo[1,5-a]pyridine-6-sulfonamide (CID 170700073) is 1-bromo-8-chloro-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-[1-(trideuteriomethyl)cyclopropyl]imidazo[1,5-a]pyridine-6-sulfonamide.

What is the SMILES notation for 1-bromo-8-chloro-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-[1-(trideuteriomethyl)cyclopropyl]imidazo[1,5-a]pyridine-6-sulfonamide?

The canonical SMILES for 1-bromo-8-chloro-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-[1-(trideuteriomethyl)cyclopropyl]imidazo[1,5-a]pyridine-6-sulfonamide is [2H]C([2H])([2H])C1(NS(=O)(=O)c2cc(Cl)c3c(Br)nc(-c4nnc(C(F)F)s4)n3c2)CC1.

What is the InChIKey of 1-bromo-8-chloro-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-[1-(trideuteriomethyl)cyclopropyl]imidazo[1,5-a]pyridine-6-sulfonamide?

The InChIKey is PTNKALZQPSZAAT-FIBGUPNXSA-N. The full InChI is InChI=1S/C14H11BrClF2N5O2S2/c1-14(2-3-14)22-27(24,25)6-4-7(16)8-9(15)19-11(23(8)5-6)13-21-20-12(26-13)10(17)18/h4-5,10,22H,2-3H2,1H3/i1D3.

What are the key properties of 1-bromo-8-chloro-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-[1-(trideuteriomethyl)cyclopropyl]imidazo[1,5-a]pyridine-6-sulfonamide?

1-bromo-8-chloro-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-[1-(trideuteriomethyl)cyclopropyl]imidazo[1,5-a]pyridine-6-sulfonamide has a molecular weight of 501.78 g/mol, XLogP of 4.04, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-bromo-8-chloro-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-[1-(trideuteriomethyl)cyclopropyl]imidazo[1,5-a]pyridine-6-sulfonamide is sourced from PubChem (CID 170700073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).