N-(1-cyanocyclopropyl)-1-methyl-7-(6-propan-2-ylsulfonyl-3-pyridinyl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]indazole-5-sulfonamide

C23H20F3N7O4S3 — CID 175681000

About N-(1-cyanocyclopropyl)-1-methyl-7-(6-propan-2-ylsulfonyl-3-pyridinyl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]indazole-5-sulfonamide

N-(1-cyanocyclopropyl)-1-methyl-7-(6-propan-2-ylsulfonyl-3-pyridinyl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]indazole-5-sulfonamide (PubChem CID 175681000) has the molecular formula C23H20F3N7O4S3 and a molecular weight of 611.65 g/mol. Its IUPAC name is N-(1-cyanocyclopropyl)-1-methyl-7-(6-propan-2-ylsulfonyl-3-pyridinyl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]indazole-5-sulfonamide.

Molecular Properties

• Compound Name: N-(1-cyanocyclopropyl)-1-methyl-7-(6-propan-2-ylsulfonyl-3-pyridinyl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]indazole-5-sulfonamide
• PubChem CID: 175681000
• Molecular Formula: C23H20F3N7O4S3
• Molecular Weight: 611.65 g/mol
• Exact Mass: 611.07
• IUPAC Name: N-(1-cyanocyclopropyl)-1-methyl-7-(6-propan-2-ylsulfonyl-3-pyridinyl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]indazole-5-sulfonamide
• SMILES: CC(C)S(=O)(=O)c1ccc(-c2cc(S(=O)(=O)NC3(C#N)CC3)cc3c(-c4nnc(C(F)(F)F)s4)nn(C)c23)cn1
• InChI: InChI=1S/C23H20F3N7O4S3/c1-12(2)39(34,35)17-5-4-13(10-28-17)15-8-14(40(36,37)32-22(11-27)6-7-22)9-16-18(31-33(3)19(15)16)20-29-30-21(38-20)23(24,25)26/h4-5,8-10,12,32H,6-7H2,1-3H3
• InChIKey: JKCLFKOPLKXRMI-UHFFFAOYSA-N
• XLogP: 3.69
• TPSA: 160.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.65
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of N-(1-cyanocyclopropyl)-1-methyl-7-(6-propan-2-ylsulfonyl-3-pyridinyl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]indazole-5-sulfonamide?

The IUPAC name of N-(1-cyanocyclopropyl)-1-methyl-7-(6-propan-2-ylsulfonyl-3-pyridinyl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]indazole-5-sulfonamide (CID 175681000) is N-(1-cyanocyclopropyl)-1-methyl-7-(6-propan-2-ylsulfonyl-3-pyridinyl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]indazole-5-sulfonamide.

What is the SMILES notation for N-(1-cyanocyclopropyl)-1-methyl-7-(6-propan-2-ylsulfonyl-3-pyridinyl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]indazole-5-sulfonamide?

The canonical SMILES for N-(1-cyanocyclopropyl)-1-methyl-7-(6-propan-2-ylsulfonyl-3-pyridinyl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]indazole-5-sulfonamide is CC(C)S(=O)(=O)c1ccc(-c2cc(S(=O)(=O)NC3(C#N)CC3)cc3c(-c4nnc(C(F)(F)F)s4)nn(C)c23)cn1.

What is the InChIKey of N-(1-cyanocyclopropyl)-1-methyl-7-(6-propan-2-ylsulfonyl-3-pyridinyl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]indazole-5-sulfonamide?

The InChIKey is JKCLFKOPLKXRMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3N7O4S3/c1-12(2)39(34,35)17-5-4-13(10-28-17)15-8-14(40(36,37)32-22(11-27)6-7-22)9-16-18(31-33(3)19(15)16)20-29-30-21(38-20)23(24,25)26/h4-5,8-10,12,32H,6-7H2,1-3H3.

What are the key properties of N-(1-cyanocyclopropyl)-1-methyl-7-(6-propan-2-ylsulfonyl-3-pyridinyl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]indazole-5-sulfonamide?

N-(1-cyanocyclopropyl)-1-methyl-7-(6-propan-2-ylsulfonyl-3-pyridinyl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]indazole-5-sulfonamide has a molecular weight of 611.65 g/mol, XLogP of 3.69, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1-cyanocyclopropyl)-1-methyl-7-(6-propan-2-ylsulfonyl-3-pyridinyl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]indazole-5-sulfonamide is sourced from PubChem (CID 175681000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).