3-[5-(1-cyanocyclopropyl)-1,3,4-thiadiazol-2-yl]-8-[4-(3-fluoroazetidine-1-carbonyl)piperazin-1-yl]-N-[1-(fluoromethyl)cyclopropyl]imidazo[1,5-a]pyridine-6-sulfonamide

C25H27F2N9O3S2 — CID 177049498

About 3-[5-(1-cyanocyclopropyl)-1,3,4-thiadiazol-2-yl]-8-[4-(3-fluoroazetidine-1-carbonyl)piperazin-1-yl]-N-[1-(fluoromethyl)cyclopropyl]imidazo[1,5-a]pyridine-6-sulfonamide

3-[5-(1-cyanocyclopropyl)-1,3,4-thiadiazol-2-yl]-8-[4-(3-fluoroazetidine-1-carbonyl)piperazin-1-yl]-N-[1-(fluoromethyl)cyclopropyl]imidazo[1,5-a]pyridine-6-sulfonamide (PubChem CID 177049498) has the molecular formula C25H27F2N9O3S2 and a molecular weight of 603.68 g/mol. Its IUPAC name is 3-[5-(1-cyanocyclopropyl)-1,3,4-thiadiazol-2-yl]-8-[4-(3-fluoroazetidine-1-carbonyl)piperazin-1-yl]-N-[1-(fluoromethyl)cyclopropyl]imidazo[1,5-a]pyridine-6-sulfonamide.

Molecular Properties

• Compound Name: 3-[5-(1-cyanocyclopropyl)-1,3,4-thiadiazol-2-yl]-8-[4-(3-fluoroazetidine-1-carbonyl)piperazin-1-yl]-N-[1-(fluoromethyl)cyclopropyl]imidazo[1,5-a]pyridine-6-sulfonamide
• PubChem CID: 177049498
• Molecular Formula: C25H27F2N9O3S2
• Molecular Weight: 603.68 g/mol
• Exact Mass: 603.16
• IUPAC Name: 3-[5-(1-cyanocyclopropyl)-1,3,4-thiadiazol-2-yl]-8-[4-(3-fluoroazetidine-1-carbonyl)piperazin-1-yl]-N-[1-(fluoromethyl)cyclopropyl]imidazo[1,5-a]pyridine-6-sulfonamide
• SMILES: N#CC1(c2nnc(-c3ncc4c(N5CCN(C(=O)N6CC(F)C6)CC5)cc(S(=O)(=O)NC5(CF)CC5)cn34)s2)CC1
• InChI: InChI=1S/C25H27F2N9O3S2/c26-14-25(3-4-25)32-41(38,39)17-9-18(33-5-7-34(8-6-33)23(37)35-11-16(27)12-35)19-10-29-20(36(19)13-17)21-30-31-22(40-21)24(15-28)1-2-24/h9-10,13,16,32H,1-8,11-12,14H2
• InChIKey: LLSKJZRYJMILBV-UHFFFAOYSA-N
• XLogP: 2.08
• TPSA: 139.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	603.68
LogP ≤ 5	2.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-[5-(1-cyanocyclopropyl)-1,3,4-thiadiazol-2-yl]-8-[4-(3-fluoroazetidine-1-carbonyl)piperazin-1-yl]-N-[1-(fluoromethyl)cyclopropyl]imidazo[1,5-a]pyridine-6-sulfonamide?

The IUPAC name of 3-[5-(1-cyanocyclopropyl)-1,3,4-thiadiazol-2-yl]-8-[4-(3-fluoroazetidine-1-carbonyl)piperazin-1-yl]-N-[1-(fluoromethyl)cyclopropyl]imidazo[1,5-a]pyridine-6-sulfonamide (CID 177049498) is 3-[5-(1-cyanocyclopropyl)-1,3,4-thiadiazol-2-yl]-8-[4-(3-fluoroazetidine-1-carbonyl)piperazin-1-yl]-N-[1-(fluoromethyl)cyclopropyl]imidazo[1,5-a]pyridine-6-sulfonamide.

What is the SMILES notation for 3-[5-(1-cyanocyclopropyl)-1,3,4-thiadiazol-2-yl]-8-[4-(3-fluoroazetidine-1-carbonyl)piperazin-1-yl]-N-[1-(fluoromethyl)cyclopropyl]imidazo[1,5-a]pyridine-6-sulfonamide?

The canonical SMILES for 3-[5-(1-cyanocyclopropyl)-1,3,4-thiadiazol-2-yl]-8-[4-(3-fluoroazetidine-1-carbonyl)piperazin-1-yl]-N-[1-(fluoromethyl)cyclopropyl]imidazo[1,5-a]pyridine-6-sulfonamide is N#CC1(c2nnc(-c3ncc4c(N5CCN(C(=O)N6CC(F)C6)CC5)cc(S(=O)(=O)NC5(CF)CC5)cn34)s2)CC1.

What is the InChIKey of 3-[5-(1-cyanocyclopropyl)-1,3,4-thiadiazol-2-yl]-8-[4-(3-fluoroazetidine-1-carbonyl)piperazin-1-yl]-N-[1-(fluoromethyl)cyclopropyl]imidazo[1,5-a]pyridine-6-sulfonamide?

The InChIKey is LLSKJZRYJMILBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F2N9O3S2/c26-14-25(3-4-25)32-41(38,39)17-9-18(33-5-7-34(8-6-33)23(37)35-11-16(27)12-35)19-10-29-20(36(19)13-17)21-30-31-22(40-21)24(15-28)1-2-24/h9-10,13,16,32H,1-8,11-12,14H2.

What are the key properties of 3-[5-(1-cyanocyclopropyl)-1,3,4-thiadiazol-2-yl]-8-[4-(3-fluoroazetidine-1-carbonyl)piperazin-1-yl]-N-[1-(fluoromethyl)cyclopropyl]imidazo[1,5-a]pyridine-6-sulfonamide?

3-[5-(1-cyanocyclopropyl)-1,3,4-thiadiazol-2-yl]-8-[4-(3-fluoroazetidine-1-carbonyl)piperazin-1-yl]-N-[1-(fluoromethyl)cyclopropyl]imidazo[1,5-a]pyridine-6-sulfonamide has a molecular weight of 603.68 g/mol, XLogP of 2.08, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-(1-cyanocyclopropyl)-1,3,4-thiadiazol-2-yl]-8-[4-(3-fluoroazetidine-1-carbonyl)piperazin-1-yl]-N-[1-(fluoromethyl)cyclopropyl]imidazo[1,5-a]pyridine-6-sulfonamide is sourced from PubChem (CID 177049498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).