N-[5-(3-amino-1H-indazol-5-yl)-9-(2-chloro-5-fluorophenyl)-11-oxo-1,10-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-7-yl]-3-fluoro-5-(trifluoromethyl)benzamide

C31H20ClF5N6O2 — CID 171577892

About N-[5-(3-amino-1H-indazol-5-yl)-9-(2-chloro-5-fluorophenyl)-11-oxo-1,10-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-7-yl]-3-fluoro-5-(trifluoromethyl)benzamide

N-[5-(3-amino-1H-indazol-5-yl)-9-(2-chloro-5-fluorophenyl)-11-oxo-1,10-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-7-yl]-3-fluoro-5-(trifluoromethyl)benzamide (PubChem CID 171577892) has the molecular formula C31H20ClF5N6O2 and a molecular weight of 638.98 g/mol. Its IUPAC name is N-[5-(3-amino-1H-indazol-5-yl)-9-(2-chloro-5-fluorophenyl)-11-oxo-1,10-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-7-yl]-3-fluoro-5-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[5-(3-amino-1H-indazol-5-yl)-9-(2-chloro-5-fluorophenyl)-11-oxo-1,10-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-7-yl]-3-fluoro-5-(trifluoromethyl)benzamide
• PubChem CID: 171577892
• Molecular Formula: C31H20ClF5N6O2
• Molecular Weight: 638.98 g/mol
• Exact Mass: 638.13
• IUPAC Name: N-[5-(3-amino-1H-indazol-5-yl)-9-(2-chloro-5-fluorophenyl)-11-oxo-1,10-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-7-yl]-3-fluoro-5-(trifluoromethyl)benzamide
• SMILES: Nc1n[nH]c2ccc(-c3cc(NC(=O)c4cc(F)cc(C(F)(F)F)c4)c4c5c3CCN5C(=O)NC4c3cc(F)ccc3Cl)cc12
• InChI: InChI=1S/C31H20ClF5N6O2/c32-22-3-2-16(33)11-20(22)26-25-24(39-29(44)14-7-15(31(35,36)37)10-17(34)8-14)12-19(18-5-6-43(27(18)25)30(45)40-26)13-1-4-23-21(9-13)28(38)42-41-23/h1-4,7-12,26H,5-6H2,(H,39,44)(H,40,45)(H3,38,41,42)
• InChIKey: LBCWADOMQOJMKH-UHFFFAOYSA-N
• XLogP: 7.19
• TPSA: 116.14 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.98
LogP ≤ 5	7.19
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[5-(3-amino-1H-indazol-5-yl)-9-(2-chloro-5-fluorophenyl)-11-oxo-1,10-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-7-yl]-3-fluoro-5-(trifluoromethyl)benzamide?

The IUPAC name of N-[5-(3-amino-1H-indazol-5-yl)-9-(2-chloro-5-fluorophenyl)-11-oxo-1,10-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-7-yl]-3-fluoro-5-(trifluoromethyl)benzamide (CID 171577892) is N-[5-(3-amino-1H-indazol-5-yl)-9-(2-chloro-5-fluorophenyl)-11-oxo-1,10-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-7-yl]-3-fluoro-5-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[5-(3-amino-1H-indazol-5-yl)-9-(2-chloro-5-fluorophenyl)-11-oxo-1,10-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-7-yl]-3-fluoro-5-(trifluoromethyl)benzamide?

The canonical SMILES for N-[5-(3-amino-1H-indazol-5-yl)-9-(2-chloro-5-fluorophenyl)-11-oxo-1,10-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-7-yl]-3-fluoro-5-(trifluoromethyl)benzamide is Nc1n[nH]c2ccc(-c3cc(NC(=O)c4cc(F)cc(C(F)(F)F)c4)c4c5c3CCN5C(=O)NC4c3cc(F)ccc3Cl)cc12.

What is the InChIKey of N-[5-(3-amino-1H-indazol-5-yl)-9-(2-chloro-5-fluorophenyl)-11-oxo-1,10-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-7-yl]-3-fluoro-5-(trifluoromethyl)benzamide?

The InChIKey is LBCWADOMQOJMKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H20ClF5N6O2/c32-22-3-2-16(33)11-20(22)26-25-24(39-29(44)14-7-15(31(35,36)37)10-17(34)8-14)12-19(18-5-6-43(27(18)25)30(45)40-26)13-1-4-23-21(9-13)28(38)42-41-23/h1-4,7-12,26H,5-6H2,(H,39,44)(H,40,45)(H3,38,41,42).

What are the key properties of N-[5-(3-amino-1H-indazol-5-yl)-9-(2-chloro-5-fluorophenyl)-11-oxo-1,10-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-7-yl]-3-fluoro-5-(trifluoromethyl)benzamide?

N-[5-(3-amino-1H-indazol-5-yl)-9-(2-chloro-5-fluorophenyl)-11-oxo-1,10-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-7-yl]-3-fluoro-5-(trifluoromethyl)benzamide has a molecular weight of 638.98 g/mol, XLogP of 7.19, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-(3-amino-1H-indazol-5-yl)-9-(2-chloro-5-fluorophenyl)-11-oxo-1,10-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-7-yl]-3-fluoro-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 171577892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).