1-[2-[(1R,3S,5R)-3-[(2-fluoro-3,3-dimethylbutyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-3-carboxamide

C22H28FN5O3 — CID 72704668

IUPAC1-[2-[(1R,3S,5R)-3-[(2-fluoro-3,3-dimethylbutyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-3-carboxamide
SMILESCC(C)(C)C(F)CNC(=O)[C@@H]1C[C@H]2C[C@H]2N1C(=O)Cn1nc(C(N)=O)c2ccccc21
InChIInChI=1S/C22H28FN5O3/c1-22(2,3)17(23)10-25-21(31)16-9-12-8-15(12)28(16)18(29)11-27-14-7-5-4-6-13(14)19(26-27)20(24)30/h4-7,12,15-17H,8-11H2,1-3H3,(H2,24,30)(H,25,31)/t12-,15-,16+,17?/m1/s1
InChIKeyRTNZALLHHOYHOQ-AJSFGMTHSA-N
MW429.50 g/mol
LogP1.62
Rot. Bonds6

About 1-[2-[(1R,3S,5R)-3-[(2-fluoro-3,3-dimethylbutyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-3-carboxamide

1-[2-[(1R,3S,5R)-3-[(2-fluoro-3,3-dimethylbutyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-3-carboxamide (PubChem CID 72704668) has the molecular formula C22H28FN5O3 and a molecular weight of 429.50 g/mol. Its IUPAC name is 1-[2-[(1R,3S,5R)-3-[(2-fluoro-3,3-dimethylbutyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-3-carboxamide.

Molecular Properties

Compound Name1-[2-[(1R,3S,5R)-3-[(2-fluoro-3,3-dimethylbutyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-3-carboxamide
PubChem CID72704668
Molecular FormulaC22H28FN5O3
Molecular Weight429.50 g/mol
Exact Mass429.22
IUPAC Name1-[2-[(1R,3S,5R)-3-[(2-fluoro-3,3-dimethylbutyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-3-carboxamide
SMILESCC(C)(C)C(F)CNC(=O)[C@@H]1C[C@H]2C[C@H]2N1C(=O)Cn1nc(C(N)=O)c2ccccc21
InChIInChI=1S/C22H28FN5O3/c1-22(2,3)17(23)10-25-21(31)16-9-12-8-15(12)28(16)18(29)11-27-14-7-5-4-6-13(14)19(26-27)20(24)30/h4-7,12,15-17H,8-11H2,1-3H3,(H2,24,30)(H,25,31)/t12-,15-,16+,17?/m1/s1
InChIKeyRTNZALLHHOYHOQ-AJSFGMTHSA-N
XLogP1.62
TPSA110.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.50
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[2-[(1R,3S,5R)-3-[(2-fluoro-3,3-dimethylbutyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(1R,3S,5R)-3-[(2-fluoro-3,3-dimethylbutyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-3-carboxamide?
The IUPAC name of 1-[2-[(1R,3S,5R)-3-[(2-fluoro-3,3-dimethylbutyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-3-carboxamide (CID 72704668) is 1-[2-[(1R,3S,5R)-3-[(2-fluoro-3,3-dimethylbutyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-3-carboxamide.
What is the SMILES notation for 1-[2-[(1R,3S,5R)-3-[(2-fluoro-3,3-dimethylbutyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-3-carboxamide?
The canonical SMILES for 1-[2-[(1R,3S,5R)-3-[(2-fluoro-3,3-dimethylbutyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-3-carboxamide is CC(C)(C)C(F)CNC(=O)[C@@H]1C[C@H]2C[C@H]2N1C(=O)Cn1nc(C(N)=O)c2ccccc21.
What is the InChIKey of 1-[2-[(1R,3S,5R)-3-[(2-fluoro-3,3-dimethylbutyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-3-carboxamide?
The InChIKey is RTNZALLHHOYHOQ-AJSFGMTHSA-N. The full InChI is InChI=1S/C22H28FN5O3/c1-22(2,3)17(23)10-25-21(31)16-9-12-8-15(12)28(16)18(29)11-27-14-7-5-4-6-13(14)19(26-27)20(24)30/h4-7,12,15-17H,8-11H2,1-3H3,(H2,24,30)(H,25,31)/t12-,15-,16+,17?/m1/s1.
What are the key properties of 1-[2-[(1R,3S,5R)-3-[(2-fluoro-3,3-dimethylbutyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-3-carboxamide?
1-[2-[(1R,3S,5R)-3-[(2-fluoro-3,3-dimethylbutyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-3-carboxamide has a molecular weight of 429.50 g/mol, XLogP of 1.62, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(1R,3S,5R)-3-[(2-fluoro-3,3-dimethylbutyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-3-carboxamide is sourced from PubChem (CID 72704668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).