tert-butyl N-[7-ethyl-2-[(6R)-1-fluorosulfanyl-5,6-dimethyl-4,5,6,7-tetrahydroindazol-3-yl]-3H-benzimidazol-5-yl]-N-methylcarbamate

C24H32FN5O2S — CID 156529888

About tert-butyl N-[7-ethyl-2-[(6R)-1-fluorosulfanyl-5,6-dimethyl-4,5,6,7-tetrahydroindazol-3-yl]-3H-benzimidazol-5-yl]-N-methylcarbamate

tert-butyl N-[7-ethyl-2-[(6R)-1-fluorosulfanyl-5,6-dimethyl-4,5,6,7-tetrahydroindazol-3-yl]-3H-benzimidazol-5-yl]-N-methylcarbamate (PubChem CID 156529888) has the molecular formula C24H32FN5O2S and a molecular weight of 473.62 g/mol. Its IUPAC name is tert-butyl N-[7-ethyl-2-[(6R)-1-fluorosulfanyl-5,6-dimethyl-4,5,6,7-tetrahydroindazol-3-yl]-3H-benzimidazol-5-yl]-N-methylcarbamate.

Molecular Properties

• Compound Name: tert-butyl N-[7-ethyl-2-[(6R)-1-fluorosulfanyl-5,6-dimethyl-4,5,6,7-tetrahydroindazol-3-yl]-3H-benzimidazol-5-yl]-N-methylcarbamate
• PubChem CID: 156529888
• Molecular Formula: C24H32FN5O2S
• Molecular Weight: 473.62 g/mol
• Exact Mass: 473.23
• IUPAC Name: tert-butyl N-[7-ethyl-2-[(6R)-1-fluorosulfanyl-5,6-dimethyl-4,5,6,7-tetrahydroindazol-3-yl]-3H-benzimidazol-5-yl]-N-methylcarbamate
• SMILES: CCc1cc(N(C)C(=O)OC(C)(C)C)cc2[nH]c(-c3nn(SF)c4c3CC(C)[C@H](C)C4)nc12
• InChI: InChI=1S/C24H32FN5O2S/c1-8-15-11-16(29(7)23(31)32-24(4,5)6)12-18-20(15)27-22(26-18)21-17-9-13(2)14(3)10-19(17)30(28-21)33-25/h11-14H,8-10H2,1-7H3,(H,26,27)/t13?,14-/m1/s1
• InChIKey: UUXBJMKIJDJZRH-ARLHGKGLSA-N
• XLogP: 6.11
• TPSA: 76.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.62
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[7-ethyl-2-[(6R)-1-fluorosulfanyl-5,6-dimethyl-4,5,6,7-tetrahydroindazol-3-yl]-3H-benzimidazol-5-yl]-N-methylcarbamate?

The IUPAC name of tert-butyl N-[7-ethyl-2-[(6R)-1-fluorosulfanyl-5,6-dimethyl-4,5,6,7-tetrahydroindazol-3-yl]-3H-benzimidazol-5-yl]-N-methylcarbamate (CID 156529888) is tert-butyl N-[7-ethyl-2-[(6R)-1-fluorosulfanyl-5,6-dimethyl-4,5,6,7-tetrahydroindazol-3-yl]-3H-benzimidazol-5-yl]-N-methylcarbamate.

What is the SMILES notation for tert-butyl N-[7-ethyl-2-[(6R)-1-fluorosulfanyl-5,6-dimethyl-4,5,6,7-tetrahydroindazol-3-yl]-3H-benzimidazol-5-yl]-N-methylcarbamate?

The canonical SMILES for tert-butyl N-[7-ethyl-2-[(6R)-1-fluorosulfanyl-5,6-dimethyl-4,5,6,7-tetrahydroindazol-3-yl]-3H-benzimidazol-5-yl]-N-methylcarbamate is CCc1cc(N(C)C(=O)OC(C)(C)C)cc2[nH]c(-c3nn(SF)c4c3CC(C)[C@H](C)C4)nc12.

What is the InChIKey of tert-butyl N-[7-ethyl-2-[(6R)-1-fluorosulfanyl-5,6-dimethyl-4,5,6,7-tetrahydroindazol-3-yl]-3H-benzimidazol-5-yl]-N-methylcarbamate?

The InChIKey is UUXBJMKIJDJZRH-ARLHGKGLSA-N. The full InChI is InChI=1S/C24H32FN5O2S/c1-8-15-11-16(29(7)23(31)32-24(4,5)6)12-18-20(15)27-22(26-18)21-17-9-13(2)14(3)10-19(17)30(28-21)33-25/h11-14H,8-10H2,1-7H3,(H,26,27)/t13?,14-/m1/s1.

What are the key properties of tert-butyl N-[7-ethyl-2-[(6R)-1-fluorosulfanyl-5,6-dimethyl-4,5,6,7-tetrahydroindazol-3-yl]-3H-benzimidazol-5-yl]-N-methylcarbamate?

tert-butyl N-[7-ethyl-2-[(6R)-1-fluorosulfanyl-5,6-dimethyl-4,5,6,7-tetrahydroindazol-3-yl]-3H-benzimidazol-5-yl]-N-methylcarbamate has a molecular weight of 473.62 g/mol, XLogP of 6.11, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[7-ethyl-2-[(6R)-1-fluorosulfanyl-5,6-dimethyl-4,5,6,7-tetrahydroindazol-3-yl]-3H-benzimidazol-5-yl]-N-methylcarbamate is sourced from PubChem (CID 156529888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).