1-(4-fluorophenyl)-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]-3-[3-(2,2,2-trifluoroethoxy)phenyl]indazole-6-carboxamide

C27H23F4N3O4S — CID 162678366

About 1-(4-fluorophenyl)-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]-3-[3-(2,2,2-trifluoroethoxy)phenyl]indazole-6-carboxamide

1-(4-fluorophenyl)-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]-3-[3-(2,2,2-trifluoroethoxy)phenyl]indazole-6-carboxamide (PubChem CID 162678366) has the molecular formula C27H23F4N3O4S and a molecular weight of 561.56 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]-3-[3-(2,2,2-trifluoroethoxy)phenyl]indazole-6-carboxamide.

Molecular Properties

• Compound Name: 1-(4-fluorophenyl)-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]-3-[3-(2,2,2-trifluoroethoxy)phenyl]indazole-6-carboxamide
• PubChem CID: 162678366
• Molecular Formula: C27H23F4N3O4S
• Molecular Weight: 561.56 g/mol
• Exact Mass: 561.13
• IUPAC Name: 1-(4-fluorophenyl)-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]-3-[3-(2,2,2-trifluoroethoxy)phenyl]indazole-6-carboxamide
• SMILES: C[C@@]1(NC(=O)c2ccc3c(-c4cccc(OCC(F)(F)F)c4)nn(-c4ccc(F)cc4)c3c2)CCS(=O)(=O)C1
• InChI: InChI=1S/C27H23F4N3O4S/c1-26(11-12-39(36,37)16-26)32-25(35)18-5-10-22-23(14-18)34(20-8-6-19(28)7-9-20)33-24(22)17-3-2-4-21(13-17)38-15-27(29,30)31/h2-10,13-14H,11-12,15-16H2,1H3,(H,32,35)/t26-/m1/s1
• InChIKey: LQSNPFYFXAWOOH-AREMUKBSSA-N
• XLogP: 5.08
• TPSA: 90.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.56
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]-3-[3-(2,2,2-trifluoroethoxy)phenyl]indazole-6-carboxamide?

The IUPAC name of 1-(4-fluorophenyl)-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]-3-[3-(2,2,2-trifluoroethoxy)phenyl]indazole-6-carboxamide (CID 162678366) is 1-(4-fluorophenyl)-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]-3-[3-(2,2,2-trifluoroethoxy)phenyl]indazole-6-carboxamide.

What is the SMILES notation for 1-(4-fluorophenyl)-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]-3-[3-(2,2,2-trifluoroethoxy)phenyl]indazole-6-carboxamide?

The canonical SMILES for 1-(4-fluorophenyl)-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]-3-[3-(2,2,2-trifluoroethoxy)phenyl]indazole-6-carboxamide is C[C@@]1(NC(=O)c2ccc3c(-c4cccc(OCC(F)(F)F)c4)nn(-c4ccc(F)cc4)c3c2)CCS(=O)(=O)C1.

What is the InChIKey of 1-(4-fluorophenyl)-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]-3-[3-(2,2,2-trifluoroethoxy)phenyl]indazole-6-carboxamide?

The InChIKey is LQSNPFYFXAWOOH-AREMUKBSSA-N. The full InChI is InChI=1S/C27H23F4N3O4S/c1-26(11-12-39(36,37)16-26)32-25(35)18-5-10-22-23(14-18)34(20-8-6-19(28)7-9-20)33-24(22)17-3-2-4-21(13-17)38-15-27(29,30)31/h2-10,13-14H,11-12,15-16H2,1H3,(H,32,35)/t26-/m1/s1.

What are the key properties of 1-(4-fluorophenyl)-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]-3-[3-(2,2,2-trifluoroethoxy)phenyl]indazole-6-carboxamide?

1-(4-fluorophenyl)-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]-3-[3-(2,2,2-trifluoroethoxy)phenyl]indazole-6-carboxamide has a molecular weight of 561.56 g/mol, XLogP of 5.08, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-fluorophenyl)-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]-3-[3-(2,2,2-trifluoroethoxy)phenyl]indazole-6-carboxamide is sourced from PubChem (CID 162678366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).