1-[(1R,3S,5R)-2-[2-[3-acetyl-5-(pyrimidin-2-ylmethoxy)indazol-1-yl]acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-2-[(1R,3S)-3-(trifluoromethyl)cyclohexyl]ethanone

C30H32F3N5O4 — CID 159189687

About 1-[(1R,3S,5R)-2-[2-[3-acetyl-5-(pyrimidin-2-ylmethoxy)indazol-1-yl]acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-2-[(1R,3S)-3-(trifluoromethyl)cyclohexyl]ethanone

1-[(1R,3S,5R)-2-[2-[3-acetyl-5-(pyrimidin-2-ylmethoxy)indazol-1-yl]acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-2-[(1R,3S)-3-(trifluoromethyl)cyclohexyl]ethanone (PubChem CID 159189687) has the molecular formula C30H32F3N5O4 and a molecular weight of 583.61 g/mol. Its IUPAC name is 1-[(1R,3S,5R)-2-[2-[3-acetyl-5-(pyrimidin-2-ylmethoxy)indazol-1-yl]acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-2-[(1R,3S)-3-(trifluoromethyl)cyclohexyl]ethanone.

Molecular Properties

• Compound Name: 1-[(1R,3S,5R)-2-[2-[3-acetyl-5-(pyrimidin-2-ylmethoxy)indazol-1-yl]acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-2-[(1R,3S)-3-(trifluoromethyl)cyclohexyl]ethanone
• PubChem CID: 159189687
• Molecular Formula: C30H32F3N5O4
• Molecular Weight: 583.61 g/mol
• Exact Mass: 583.24
• IUPAC Name: 1-[(1R,3S,5R)-2-[2-[3-acetyl-5-(pyrimidin-2-ylmethoxy)indazol-1-yl]acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-2-[(1R,3S)-3-(trifluoromethyl)cyclohexyl]ethanone
• SMILES: CC(=O)c1nn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)C[C@@H]2CCC[C@H](C(F)(F)F)C2)c2ccc(OCc3ncccn3)cc12
• InChI: InChI=1S/C30H32F3N5O4/c1-17(39)29-22-14-21(42-16-27-34-8-3-9-35-27)6-7-23(22)37(36-29)15-28(41)38-24-12-19(24)13-25(38)26(40)11-18-4-2-5-20(10-18)30(31,32)33/h3,6-9,14,18-20,24-25H,2,4-5,10-13,15-16H2,1H3/t18-,19-,20+,24-,25+/m1/s1
• InChIKey: KNXUYHXECDCACG-PTZQKGNCSA-N
• XLogP: 4.93
• TPSA: 107.28 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.61
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,3S,5R)-2-[2-[3-acetyl-5-(pyrimidin-2-ylmethoxy)indazol-1-yl]acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-2-[(1R,3S)-3-(trifluoromethyl)cyclohexyl]ethanone?

The IUPAC name of 1-[(1R,3S,5R)-2-[2-[3-acetyl-5-(pyrimidin-2-ylmethoxy)indazol-1-yl]acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-2-[(1R,3S)-3-(trifluoromethyl)cyclohexyl]ethanone (CID 159189687) is 1-[(1R,3S,5R)-2-[2-[3-acetyl-5-(pyrimidin-2-ylmethoxy)indazol-1-yl]acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-2-[(1R,3S)-3-(trifluoromethyl)cyclohexyl]ethanone.

What is the SMILES notation for 1-[(1R,3S,5R)-2-[2-[3-acetyl-5-(pyrimidin-2-ylmethoxy)indazol-1-yl]acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-2-[(1R,3S)-3-(trifluoromethyl)cyclohexyl]ethanone?

The canonical SMILES for 1-[(1R,3S,5R)-2-[2-[3-acetyl-5-(pyrimidin-2-ylmethoxy)indazol-1-yl]acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-2-[(1R,3S)-3-(trifluoromethyl)cyclohexyl]ethanone is CC(=O)c1nn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)C[C@@H]2CCC[C@H](C(F)(F)F)C2)c2ccc(OCc3ncccn3)cc12.

What is the InChIKey of 1-[(1R,3S,5R)-2-[2-[3-acetyl-5-(pyrimidin-2-ylmethoxy)indazol-1-yl]acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-2-[(1R,3S)-3-(trifluoromethyl)cyclohexyl]ethanone?

The InChIKey is KNXUYHXECDCACG-PTZQKGNCSA-N. The full InChI is InChI=1S/C30H32F3N5O4/c1-17(39)29-22-14-21(42-16-27-34-8-3-9-35-27)6-7-23(22)37(36-29)15-28(41)38-24-12-19(24)13-25(38)26(40)11-18-4-2-5-20(10-18)30(31,32)33/h3,6-9,14,18-20,24-25H,2,4-5,10-13,15-16H2,1H3/t18-,19-,20+,24-,25+/m1/s1.

What are the key properties of 1-[(1R,3S,5R)-2-[2-[3-acetyl-5-(pyrimidin-2-ylmethoxy)indazol-1-yl]acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-2-[(1R,3S)-3-(trifluoromethyl)cyclohexyl]ethanone?

1-[(1R,3S,5R)-2-[2-[3-acetyl-5-(pyrimidin-2-ylmethoxy)indazol-1-yl]acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-2-[(1R,3S)-3-(trifluoromethyl)cyclohexyl]ethanone has a molecular weight of 583.61 g/mol, XLogP of 4.93, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1R,3S,5R)-2-[2-[3-acetyl-5-(pyrimidin-2-ylmethoxy)indazol-1-yl]acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-2-[(1R,3S)-3-(trifluoromethyl)cyclohexyl]ethanone is sourced from PubChem (CID 159189687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).