N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-methyl-7-[4-(pyridine-2-carbonyl)piperazin-1-yl]indazole-5-sulfonamide

C25H23F2N9O3S2 — CID 168679176

About N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-methyl-7-[4-(pyridine-2-carbonyl)piperazin-1-yl]indazole-5-sulfonamide

N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-methyl-7-[4-(pyridine-2-carbonyl)piperazin-1-yl]indazole-5-sulfonamide (PubChem CID 168679176) has the molecular formula C25H23F2N9O3S2 and a molecular weight of 599.65 g/mol. Its IUPAC name is N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-methyl-7-[4-(pyridine-2-carbonyl)piperazin-1-yl]indazole-5-sulfonamide.

Molecular Properties

• Compound Name: N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-methyl-7-[4-(pyridine-2-carbonyl)piperazin-1-yl]indazole-5-sulfonamide
• PubChem CID: 168679176
• Molecular Formula: C25H23F2N9O3S2
• Molecular Weight: 599.65 g/mol
• Exact Mass: 599.13
• IUPAC Name: N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-methyl-7-[4-(pyridine-2-carbonyl)piperazin-1-yl]indazole-5-sulfonamide
• SMILES: Cn1nc(-c2nnc(C(F)F)s2)c2cc(S(=O)(=O)NC3(C#N)CC3)cc(N3CCN(C(=O)c4ccccn4)CC3)c21
• InChI: InChI=1S/C25H23F2N9O3S2/c1-34-20-16(19(32-34)22-30-31-23(40-22)21(26)27)12-15(41(38,39)33-25(14-28)5-6-25)13-18(20)35-8-10-36(11-9-35)24(37)17-4-2-3-7-29-17/h2-4,7,12-13,21,33H,5-6,8-11H2,1H3
• InChIKey: FXAKCNAWJBVIOZ-UHFFFAOYSA-N
• XLogP: 2.72
• TPSA: 150.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.65
LogP ≤ 5	2.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-methyl-7-[4-(pyridine-2-carbonyl)piperazin-1-yl]indazole-5-sulfonamide?

The IUPAC name of N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-methyl-7-[4-(pyridine-2-carbonyl)piperazin-1-yl]indazole-5-sulfonamide (CID 168679176) is N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-methyl-7-[4-(pyridine-2-carbonyl)piperazin-1-yl]indazole-5-sulfonamide.

What is the SMILES notation for N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-methyl-7-[4-(pyridine-2-carbonyl)piperazin-1-yl]indazole-5-sulfonamide?

The canonical SMILES for N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-methyl-7-[4-(pyridine-2-carbonyl)piperazin-1-yl]indazole-5-sulfonamide is Cn1nc(-c2nnc(C(F)F)s2)c2cc(S(=O)(=O)NC3(C#N)CC3)cc(N3CCN(C(=O)c4ccccn4)CC3)c21.

What is the InChIKey of N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-methyl-7-[4-(pyridine-2-carbonyl)piperazin-1-yl]indazole-5-sulfonamide?

The InChIKey is FXAKCNAWJBVIOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F2N9O3S2/c1-34-20-16(19(32-34)22-30-31-23(40-22)21(26)27)12-15(41(38,39)33-25(14-28)5-6-25)13-18(20)35-8-10-36(11-9-35)24(37)17-4-2-3-7-29-17/h2-4,7,12-13,21,33H,5-6,8-11H2,1H3.

What are the key properties of N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-methyl-7-[4-(pyridine-2-carbonyl)piperazin-1-yl]indazole-5-sulfonamide?

N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-methyl-7-[4-(pyridine-2-carbonyl)piperazin-1-yl]indazole-5-sulfonamide has a molecular weight of 599.65 g/mol, XLogP of 2.72, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-methyl-7-[4-(pyridine-2-carbonyl)piperazin-1-yl]indazole-5-sulfonamide is sourced from PubChem (CID 168679176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).