3-[3-deuterio-1-(2-fluoroethyl)azetidin-3-yl]oxy-1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-(1-methylcyclopropyl)-4-[4-(2-methylpropanoyl)piperazin-1-yl]indazole-6-sulfonamide

C27H35F3N8O4S2 — CID 178142915

About 3-[3-deuterio-1-(2-fluoroethyl)azetidin-3-yl]oxy-1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-(1-methylcyclopropyl)-4-[4-(2-methylpropanoyl)piperazin-1-yl]indazole-6-sulfonamide

3-[3-deuterio-1-(2-fluoroethyl)azetidin-3-yl]oxy-1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-(1-methylcyclopropyl)-4-[4-(2-methylpropanoyl)piperazin-1-yl]indazole-6-sulfonamide (PubChem CID 178142915) has the molecular formula C27H35F3N8O4S2 and a molecular weight of 657.76 g/mol. Its IUPAC name is 3-[3-deuterio-1-(2-fluoroethyl)azetidin-3-yl]oxy-1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-(1-methylcyclopropyl)-4-[4-(2-methylpropanoyl)piperazin-1-yl]indazole-6-sulfonamide.

Molecular Properties

• Compound Name: 3-[3-deuterio-1-(2-fluoroethyl)azetidin-3-yl]oxy-1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-(1-methylcyclopropyl)-4-[4-(2-methylpropanoyl)piperazin-1-yl]indazole-6-sulfonamide
• PubChem CID: 178142915
• Molecular Formula: C27H35F3N8O4S2
• Molecular Weight: 657.76 g/mol
• Exact Mass: 657.22
• IUPAC Name: 3-[3-deuterio-1-(2-fluoroethyl)azetidin-3-yl]oxy-1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-(1-methylcyclopropyl)-4-[4-(2-methylpropanoyl)piperazin-1-yl]indazole-6-sulfonamide
• SMILES: [2H]C1(Oc2nn(-c3nnc(C(F)F)s3)c3cc(S(=O)(=O)NC4(C)CC4)cc(N4CCN(C(=O)C(C)C)CC4)c23)CN(CCF)C1
• InChI: InChI=1S/C27H35F3N8O4S2/c1-16(2)25(39)37-10-8-36(9-11-37)19-12-18(44(40,41)34-27(3)4-5-27)13-20-21(19)23(42-17-14-35(15-17)7-6-28)33-38(20)26-32-31-24(43-26)22(29)30/h12-13,16-17,22,34H,4-11,14-15H2,1-3H3/i17D
• InChIKey: QBGGBXKEKDNDBH-OKWSDYJOSA-N
• XLogP: 2.98
• TPSA: 125.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.76
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 3-[3-deuterio-1-(2-fluoroethyl)azetidin-3-yl]oxy-1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-(1-methylcyclopropyl)-4-[4-(2-methylpropanoyl)piperazin-1-yl]indazole-6-sulfonamide?

The IUPAC name of 3-[3-deuterio-1-(2-fluoroethyl)azetidin-3-yl]oxy-1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-(1-methylcyclopropyl)-4-[4-(2-methylpropanoyl)piperazin-1-yl]indazole-6-sulfonamide (CID 178142915) is 3-[3-deuterio-1-(2-fluoroethyl)azetidin-3-yl]oxy-1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-(1-methylcyclopropyl)-4-[4-(2-methylpropanoyl)piperazin-1-yl]indazole-6-sulfonamide.

What is the SMILES notation for 3-[3-deuterio-1-(2-fluoroethyl)azetidin-3-yl]oxy-1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-(1-methylcyclopropyl)-4-[4-(2-methylpropanoyl)piperazin-1-yl]indazole-6-sulfonamide?

The canonical SMILES for 3-[3-deuterio-1-(2-fluoroethyl)azetidin-3-yl]oxy-1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-(1-methylcyclopropyl)-4-[4-(2-methylpropanoyl)piperazin-1-yl]indazole-6-sulfonamide is [2H]C1(Oc2nn(-c3nnc(C(F)F)s3)c3cc(S(=O)(=O)NC4(C)CC4)cc(N4CCN(C(=O)C(C)C)CC4)c23)CN(CCF)C1.

What is the InChIKey of 3-[3-deuterio-1-(2-fluoroethyl)azetidin-3-yl]oxy-1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-(1-methylcyclopropyl)-4-[4-(2-methylpropanoyl)piperazin-1-yl]indazole-6-sulfonamide?

The InChIKey is QBGGBXKEKDNDBH-OKWSDYJOSA-N. The full InChI is InChI=1S/C27H35F3N8O4S2/c1-16(2)25(39)37-10-8-36(9-11-37)19-12-18(44(40,41)34-27(3)4-5-27)13-20-21(19)23(42-17-14-35(15-17)7-6-28)33-38(20)26-32-31-24(43-26)22(29)30/h12-13,16-17,22,34H,4-11,14-15H2,1-3H3/i17D.

What are the key properties of 3-[3-deuterio-1-(2-fluoroethyl)azetidin-3-yl]oxy-1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-(1-methylcyclopropyl)-4-[4-(2-methylpropanoyl)piperazin-1-yl]indazole-6-sulfonamide?

3-[3-deuterio-1-(2-fluoroethyl)azetidin-3-yl]oxy-1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-(1-methylcyclopropyl)-4-[4-(2-methylpropanoyl)piperazin-1-yl]indazole-6-sulfonamide has a molecular weight of 657.76 g/mol, XLogP of 2.98, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-deuterio-1-(2-fluoroethyl)azetidin-3-yl]oxy-1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-(1-methylcyclopropyl)-4-[4-(2-methylpropanoyl)piperazin-1-yl]indazole-6-sulfonamide is sourced from PubChem (CID 178142915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).