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

C26H27F2N7O3S2 — CID 168679266

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

N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-methyl-7-[4-(pyrrolidine-1-carbonyl)cyclohexen-1-yl]indazole-5-sulfonamide (PubChem CID 168679266) has the molecular formula C26H27F2N7O3S2 and a molecular weight of 587.68 g/mol. Its IUPAC name is N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-methyl-7-[4-(pyrrolidine-1-carbonyl)cyclohexen-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-(pyrrolidine-1-carbonyl)cyclohexen-1-yl]indazole-5-sulfonamide
• PubChem CID: 168679266
• Molecular Formula: C26H27F2N7O3S2
• Molecular Weight: 587.68 g/mol
• Exact Mass: 587.16
• IUPAC Name: N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-methyl-7-[4-(pyrrolidine-1-carbonyl)cyclohexen-1-yl]indazole-5-sulfonamide
• SMILES: Cn1nc(-c2nnc(C(F)F)s2)c2cc(S(=O)(=O)NC3(C#N)CC3)cc(C3=CCC(C(=O)N4CCCC4)CC3)c21
• InChI: InChI=1S/C26H27F2N7O3S2/c1-34-21-18(15-4-6-16(7-5-15)25(36)35-10-2-3-11-35)12-17(40(37,38)33-26(14-29)8-9-26)13-19(21)20(32-34)23-30-31-24(39-23)22(27)28/h4,12-13,16,22,33H,2-3,5-11H2,1H3
• InChIKey: WAZOFCXZRXGHFE-UHFFFAOYSA-N
• XLogP: 4.17
• TPSA: 133.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.68
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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-(pyrrolidine-1-carbonyl)cyclohexen-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-(pyrrolidine-1-carbonyl)cyclohexen-1-yl]indazole-5-sulfonamide (CID 168679266) is N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-methyl-7-[4-(pyrrolidine-1-carbonyl)cyclohexen-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-(pyrrolidine-1-carbonyl)cyclohexen-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-(pyrrolidine-1-carbonyl)cyclohexen-1-yl]indazole-5-sulfonamide is Cn1nc(-c2nnc(C(F)F)s2)c2cc(S(=O)(=O)NC3(C#N)CC3)cc(C3=CCC(C(=O)N4CCCC4)CC3)c21.

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

The InChIKey is WAZOFCXZRXGHFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F2N7O3S2/c1-34-21-18(15-4-6-16(7-5-15)25(36)35-10-2-3-11-35)12-17(40(37,38)33-26(14-29)8-9-26)13-19(21)20(32-34)23-30-31-24(39-23)22(27)28/h4,12-13,16,22,33H,2-3,5-11H2,1H3.

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

N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-methyl-7-[4-(pyrrolidine-1-carbonyl)cyclohexen-1-yl]indazole-5-sulfonamide has a molecular weight of 587.68 g/mol, XLogP of 4.17, 7 rotatable bonds, 1 hydrogen bond donors, and 9 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-(pyrrolidine-1-carbonyl)cyclohexen-1-yl]indazole-5-sulfonamide is sourced from PubChem (CID 168679266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).