tert-butyl 6-[2-[7-(1,1-difluoroethyl)-1-methylindazol-3-yl]propan-2-ylcarbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate

C24H32F2N4O3 — CID 123958716

IUPACtert-butyl 6-[2-[7-(1,1-difluoroethyl)-1-methylindazol-3-yl]propan-2-ylcarbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESCn1nc(C(C)(C)NC(=O)C2C3CN(C(=O)OC(C)(C)C)CC32)c2cccc(C(C)(F)F)c21
InChIInChI=1S/C24H32F2N4O3/c1-22(2,3)33-21(32)30-11-14-15(12-30)17(14)20(31)27-23(4,5)19-13-9-8-10-16(24(6,25)26)18(13)29(7)28-19/h8-10,14-15,17H,11-12H2,1-7H3,(H,27,31)
InChIKeyVNXSGFJBAPRKFK-UHFFFAOYSA-N
MW462.54 g/mol
LogP4.15
Rot. Bonds4

About tert-butyl 6-[2-[7-(1,1-difluoroethyl)-1-methylindazol-3-yl]propan-2-ylcarbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate

tert-butyl 6-[2-[7-(1,1-difluoroethyl)-1-methylindazol-3-yl]propan-2-ylcarbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate (PubChem CID 123958716) has the molecular formula C24H32F2N4O3 and a molecular weight of 462.54 g/mol. Its IUPAC name is tert-butyl 6-[2-[7-(1,1-difluoroethyl)-1-methylindazol-3-yl]propan-2-ylcarbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-[2-[7-(1,1-difluoroethyl)-1-methylindazol-3-yl]propan-2-ylcarbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
PubChem CID123958716
Molecular FormulaC24H32F2N4O3
Molecular Weight462.54 g/mol
Exact Mass462.24
IUPAC Nametert-butyl 6-[2-[7-(1,1-difluoroethyl)-1-methylindazol-3-yl]propan-2-ylcarbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESCn1nc(C(C)(C)NC(=O)C2C3CN(C(=O)OC(C)(C)C)CC32)c2cccc(C(C)(F)F)c21
InChIInChI=1S/C24H32F2N4O3/c1-22(2,3)33-21(32)30-11-14-15(12-30)17(14)20(31)27-23(4,5)19-13-9-8-10-16(24(6,25)26)18(13)29(7)28-19/h8-10,14-15,17H,11-12H2,1-7H3,(H,27,31)
InChIKeyVNXSGFJBAPRKFK-UHFFFAOYSA-N
XLogP4.15
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.54
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl 6-[2-[7-(1,1-difluoroethyl)-1-methylindazol-3-yl]propan-2-ylcarbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate with MolForge

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Related Compounds

rac-(1R,5S,6R)-N-(2-(1-methyl-1H-indazol-3-yl)propan-2-yl)-3-azabicyclo(3.1.0)hexane-6-carboxamide
CID 86294248
US10166214, Example 75
CID 86291964
US10166214, Example 105
CID 86292155
US10166214, Example 76
CID 86294660
US10166214, Example 110
CID 117709187
US10166214, Example 74
CID 86291761
US10166214, Example 73
CID 86294657
US10166214, Example 96
CID 117709177
SSTR4 agonist 2
CID 117709183
1-[2-[(1R,3S,5R)-3-(3,3-difluorobutylcarbamoyl)-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-3-carboxamide
CID 72704476
US10166214, Example 97
CID 86292153
US10166214, Example 95
CID 86292159

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[2-[7-(1,1-difluoroethyl)-1-methylindazol-3-yl]propan-2-ylcarbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The IUPAC name of tert-butyl 6-[2-[7-(1,1-difluoroethyl)-1-methylindazol-3-yl]propan-2-ylcarbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate (CID 123958716) is tert-butyl 6-[2-[7-(1,1-difluoroethyl)-1-methylindazol-3-yl]propan-2-ylcarbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate.
What is the SMILES notation for tert-butyl 6-[2-[7-(1,1-difluoroethyl)-1-methylindazol-3-yl]propan-2-ylcarbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The canonical SMILES for tert-butyl 6-[2-[7-(1,1-difluoroethyl)-1-methylindazol-3-yl]propan-2-ylcarbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate is Cn1nc(C(C)(C)NC(=O)C2C3CN(C(=O)OC(C)(C)C)CC32)c2cccc(C(C)(F)F)c21.
What is the InChIKey of tert-butyl 6-[2-[7-(1,1-difluoroethyl)-1-methylindazol-3-yl]propan-2-ylcarbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The InChIKey is VNXSGFJBAPRKFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32F2N4O3/c1-22(2,3)33-21(32)30-11-14-15(12-30)17(14)20(31)27-23(4,5)19-13-9-8-10-16(24(6,25)26)18(13)29(7)28-19/h8-10,14-15,17H,11-12H2,1-7H3,(H,27,31).
What are the key properties of tert-butyl 6-[2-[7-(1,1-difluoroethyl)-1-methylindazol-3-yl]propan-2-ylcarbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
tert-butyl 6-[2-[7-(1,1-difluoroethyl)-1-methylindazol-3-yl]propan-2-ylcarbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate has a molecular weight of 462.54 g/mol, XLogP of 4.15, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[2-[7-(1,1-difluoroethyl)-1-methylindazol-3-yl]propan-2-ylcarbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate is sourced from PubChem (CID 123958716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).