1-[2-[(1R,3S)-3-[(3,3-dimethyl-2-oxobutyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-3-carboxamide

C22H27N5O4 — CID 163942175

About 1-[2-[(1R,3S)-3-[(3,3-dimethyl-2-oxobutyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-3-carboxamide

1-[2-[(1R,3S)-3-[(3,3-dimethyl-2-oxobutyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-3-carboxamide (PubChem CID 163942175) has the molecular formula C22H27N5O4 and a molecular weight of 425.49 g/mol. Its IUPAC name is 1-[2-[(1R,3S)-3-[(3,3-dimethyl-2-oxobutyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-3-carboxamide.

Molecular Properties

• Compound Name: 1-[2-[(1R,3S)-3-[(3,3-dimethyl-2-oxobutyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-3-carboxamide
• PubChem CID: 163942175
• Molecular Formula: C22H27N5O4
• Molecular Weight: 425.49 g/mol
• Exact Mass: 425.21
• IUPAC Name: 1-[2-[(1R,3S)-3-[(3,3-dimethyl-2-oxobutyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-3-carboxamide
• SMILES: CC(C)(C)C(=O)CNC(=O)[C@@H]1CC2C[C@H]2N1C(=O)Cn1nc(C(N)=O)c2ccccc21
• InChI: InChI=1S/C22H27N5O4/c1-22(2,3)17(28)10-24-21(31)16-9-12-8-15(12)27(16)18(29)11-26-14-7-5-4-6-13(14)19(25-26)20(23)30/h4-7,12,15-16H,8-11H2,1-3H3,(H2,23,30)(H,24,31)/t12?,15-,16+/m1/s1
• InChIKey: RRYMSQLTJZIHFM-AGIABQAESA-N
• XLogP: 0.86
• TPSA: 127.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	425.49
LogP ≤ 5	0.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(1R,3S)-3-[(3,3-dimethyl-2-oxobutyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-3-carboxamide?

The IUPAC name of 1-[2-[(1R,3S)-3-[(3,3-dimethyl-2-oxobutyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-3-carboxamide (CID 163942175) is 1-[2-[(1R,3S)-3-[(3,3-dimethyl-2-oxobutyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-3-carboxamide.

What is the SMILES notation for 1-[2-[(1R,3S)-3-[(3,3-dimethyl-2-oxobutyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-3-carboxamide?

The canonical SMILES for 1-[2-[(1R,3S)-3-[(3,3-dimethyl-2-oxobutyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-3-carboxamide is CC(C)(C)C(=O)CNC(=O)[C@@H]1CC2C[C@H]2N1C(=O)Cn1nc(C(N)=O)c2ccccc21.

What is the InChIKey of 1-[2-[(1R,3S)-3-[(3,3-dimethyl-2-oxobutyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-3-carboxamide?

The InChIKey is RRYMSQLTJZIHFM-AGIABQAESA-N. The full InChI is InChI=1S/C22H27N5O4/c1-22(2,3)17(28)10-24-21(31)16-9-12-8-15(12)27(16)18(29)11-26-14-7-5-4-6-13(14)19(25-26)20(23)30/h4-7,12,15-16H,8-11H2,1-3H3,(H2,23,30)(H,24,31)/t12?,15-,16+/m1/s1.

What are the key properties of 1-[2-[(1R,3S)-3-[(3,3-dimethyl-2-oxobutyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-3-carboxamide?

1-[2-[(1R,3S)-3-[(3,3-dimethyl-2-oxobutyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-3-carboxamide has a molecular weight of 425.49 g/mol, XLogP of 0.86, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[(1R,3S)-3-[(3,3-dimethyl-2-oxobutyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-3-carboxamide is sourced from PubChem (CID 163942175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).