1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-3-[(2R,3S)-2-ethylazetidin-3-yl]oxy-N-(1-methylcyclopropyl)-4-[4-(2-methylpropanoyl)piperazin-1-yl]indazole-6-sulfonamide

C27H36F2N8O4S2 — CID 178142908

About 1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-3-[(2R,3S)-2-ethylazetidin-3-yl]oxy-N-(1-methylcyclopropyl)-4-[4-(2-methylpropanoyl)piperazin-1-yl]indazole-6-sulfonamide

1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-3-[(2R,3S)-2-ethylazetidin-3-yl]oxy-N-(1-methylcyclopropyl)-4-[4-(2-methylpropanoyl)piperazin-1-yl]indazole-6-sulfonamide (PubChem CID 178142908) has the molecular formula C27H36F2N8O4S2 and a molecular weight of 638.77 g/mol. Its IUPAC name is 1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-3-[(2R,3S)-2-ethylazetidin-3-yl]oxy-N-(1-methylcyclopropyl)-4-[4-(2-methylpropanoyl)piperazin-1-yl]indazole-6-sulfonamide.

Molecular Properties

• Compound Name: 1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-3-[(2R,3S)-2-ethylazetidin-3-yl]oxy-N-(1-methylcyclopropyl)-4-[4-(2-methylpropanoyl)piperazin-1-yl]indazole-6-sulfonamide
• PubChem CID: 178142908
• Molecular Formula: C27H36F2N8O4S2
• Molecular Weight: 638.77 g/mol
• Exact Mass: 638.23
• IUPAC Name: 1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-3-[(2R,3S)-2-ethylazetidin-3-yl]oxy-N-(1-methylcyclopropyl)-4-[4-(2-methylpropanoyl)piperazin-1-yl]indazole-6-sulfonamide
• SMILES: CC[C@H]1NC[C@@H]1Oc1nn(-c2nnc(C(F)F)s2)c2cc(S(=O)(=O)NC3(C)CC3)cc(N3CCN(C(=O)C(C)C)CC3)c12
• InChI: InChI=1S/C27H36F2N8O4S2/c1-5-17-20(14-30-17)41-23-21-18(35-8-10-36(11-9-35)25(38)15(2)3)12-16(43(39,40)34-27(4)6-7-27)13-19(21)37(33-23)26-32-31-24(42-26)22(28)29/h12-13,15,17,20,22,30,34H,5-11,14H2,1-4H3/t17-,20+/m1/s1
• InChIKey: FRRKUNZHADSAPY-XLIONFOSSA-N
• XLogP: 3.08
• TPSA: 134.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.77
LogP ≤ 5	3.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of 1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-3-[(2R,3S)-2-ethylazetidin-3-yl]oxy-N-(1-methylcyclopropyl)-4-[4-(2-methylpropanoyl)piperazin-1-yl]indazole-6-sulfonamide (CID 178142908) is 1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-3-[(2R,3S)-2-ethylazetidin-3-yl]oxy-N-(1-methylcyclopropyl)-4-[4-(2-methylpropanoyl)piperazin-1-yl]indazole-6-sulfonamide.

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

The canonical SMILES for 1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-3-[(2R,3S)-2-ethylazetidin-3-yl]oxy-N-(1-methylcyclopropyl)-4-[4-(2-methylpropanoyl)piperazin-1-yl]indazole-6-sulfonamide is CC[C@H]1NC[C@@H]1Oc1nn(-c2nnc(C(F)F)s2)c2cc(S(=O)(=O)NC3(C)CC3)cc(N3CCN(C(=O)C(C)C)CC3)c12.

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

The InChIKey is FRRKUNZHADSAPY-XLIONFOSSA-N. The full InChI is InChI=1S/C27H36F2N8O4S2/c1-5-17-20(14-30-17)41-23-21-18(35-8-10-36(11-9-35)25(38)15(2)3)12-16(43(39,40)34-27(4)6-7-27)13-19(21)37(33-23)26-32-31-24(42-26)22(28)29/h12-13,15,17,20,22,30,34H,5-11,14H2,1-4H3/t17-,20+/m1/s1.

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

1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-3-[(2R,3S)-2-ethylazetidin-3-yl]oxy-N-(1-methylcyclopropyl)-4-[4-(2-methylpropanoyl)piperazin-1-yl]indazole-6-sulfonamide has a molecular weight of 638.77 g/mol, XLogP of 3.08, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-3-[(2R,3S)-2-ethylazetidin-3-yl]oxy-N-(1-methylcyclopropyl)-4-[4-(2-methylpropanoyl)piperazin-1-yl]indazole-6-sulfonamide is sourced from PubChem (CID 178142908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).