N-[(2R)-1-amino-1-oxopropan-2-yl]-3-[6-methyl-4-[[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]amino]indazol-1-yl]benzamide

C22H21F6N5O3 — CID 46840169

About N-[(2R)-1-amino-1-oxopropan-2-yl]-3-[6-methyl-4-[[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]amino]indazol-1-yl]benzamide

N-[(2R)-1-amino-1-oxopropan-2-yl]-3-[6-methyl-4-[[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]amino]indazol-1-yl]benzamide (PubChem CID 46840169) has the molecular formula C22H21F6N5O3 and a molecular weight of 517.43 g/mol. Its IUPAC name is N-[(2R)-1-amino-1-oxopropan-2-yl]-3-[6-methyl-4-[[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]amino]indazol-1-yl]benzamide.

Molecular Properties

• Compound Name: N-[(2R)-1-amino-1-oxopropan-2-yl]-3-[6-methyl-4-[[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]amino]indazol-1-yl]benzamide
• PubChem CID: 46840169
• Molecular Formula: C22H21F6N5O3
• Molecular Weight: 517.43 g/mol
• Exact Mass: 517.15
• IUPAC Name: N-[(2R)-1-amino-1-oxopropan-2-yl]-3-[6-methyl-4-[[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]amino]indazol-1-yl]benzamide
• SMILES: Cc1cc(NCC(O)(C(F)(F)F)C(F)(F)F)c2cnn(-c3cccc(C(=O)N[C@H](C)C(N)=O)c3)c2c1
• InChI: InChI=1S/C22H21F6N5O3/c1-11-6-16(30-10-20(36,21(23,24)25)22(26,27)28)15-9-31-33(17(15)7-11)14-5-3-4-13(8-14)19(35)32-12(2)18(29)34/h3-9,12,30,36H,10H2,1-2H3,(H2,29,34)(H,32,35)/t12-/m1/s1
• InChIKey: SDBGIXABAWIVLY-GFCCVEGCSA-N
• XLogP: 3.21
• TPSA: 122.27 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.43
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-amino-1-oxopropan-2-yl]-3-[6-methyl-4-[[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]amino]indazol-1-yl]benzamide?

The IUPAC name of N-[(2R)-1-amino-1-oxopropan-2-yl]-3-[6-methyl-4-[[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]amino]indazol-1-yl]benzamide (CID 46840169) is N-[(2R)-1-amino-1-oxopropan-2-yl]-3-[6-methyl-4-[[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]amino]indazol-1-yl]benzamide.

What is the SMILES notation for N-[(2R)-1-amino-1-oxopropan-2-yl]-3-[6-methyl-4-[[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]amino]indazol-1-yl]benzamide?

The canonical SMILES for N-[(2R)-1-amino-1-oxopropan-2-yl]-3-[6-methyl-4-[[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]amino]indazol-1-yl]benzamide is Cc1cc(NCC(O)(C(F)(F)F)C(F)(F)F)c2cnn(-c3cccc(C(=O)N[C@H](C)C(N)=O)c3)c2c1.

What is the InChIKey of N-[(2R)-1-amino-1-oxopropan-2-yl]-3-[6-methyl-4-[[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]amino]indazol-1-yl]benzamide?

The InChIKey is SDBGIXABAWIVLY-GFCCVEGCSA-N. The full InChI is InChI=1S/C22H21F6N5O3/c1-11-6-16(30-10-20(36,21(23,24)25)22(26,27)28)15-9-31-33(17(15)7-11)14-5-3-4-13(8-14)19(35)32-12(2)18(29)34/h3-9,12,30,36H,10H2,1-2H3,(H2,29,34)(H,32,35)/t12-/m1/s1.

What are the key properties of N-[(2R)-1-amino-1-oxopropan-2-yl]-3-[6-methyl-4-[[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]amino]indazol-1-yl]benzamide?

N-[(2R)-1-amino-1-oxopropan-2-yl]-3-[6-methyl-4-[[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]amino]indazol-1-yl]benzamide has a molecular weight of 517.43 g/mol, XLogP of 3.21, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-1-amino-1-oxopropan-2-yl]-3-[6-methyl-4-[[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]amino]indazol-1-yl]benzamide is sourced from PubChem (CID 46840169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).