tert-butyl 6-[2-(4-fluoro-1-methylindazol-3-yl)propan-2-ylcarbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate

C22H29FN4O3 — CID 123301214

IUPACtert-butyl 6-[2-(4-fluoro-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)c2c(F)cccc21
InChIInChI=1S/C22H29FN4O3/c1-21(2,3)30-20(29)27-10-12-13(11-27)16(12)19(28)24-22(4,5)18-17-14(23)8-7-9-15(17)26(6)25-18/h7-9,12-13,16H,10-11H2,1-6H3,(H,24,28)
InChIKeyYFTRARPTIIMKOV-UHFFFAOYSA-N
MW416.50 g/mol
LogP3.18
Rot. Bonds3

About tert-butyl 6-[2-(4-fluoro-1-methylindazol-3-yl)propan-2-ylcarbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate

tert-butyl 6-[2-(4-fluoro-1-methylindazol-3-yl)propan-2-ylcarbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate (PubChem CID 123301214) has the molecular formula C22H29FN4O3 and a molecular weight of 416.50 g/mol. Its IUPAC name is tert-butyl 6-[2-(4-fluoro-1-methylindazol-3-yl)propan-2-ylcarbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-[2-(4-fluoro-1-methylindazol-3-yl)propan-2-ylcarbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
PubChem CID123301214
Molecular FormulaC22H29FN4O3
Molecular Weight416.50 g/mol
Exact Mass416.22
IUPAC Nametert-butyl 6-[2-(4-fluoro-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)c2c(F)cccc21
InChIInChI=1S/C22H29FN4O3/c1-21(2,3)30-20(29)27-10-12-13(11-27)16(12)19(28)24-22(4,5)18-17-14(23)8-7-9-15(17)26(6)25-18/h7-9,12-13,16H,10-11H2,1-6H3,(H,24,28)
InChIKeyYFTRARPTIIMKOV-UHFFFAOYSA-N
XLogP3.18
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl 6-[2-(4-fluoro-1-methylindazol-3-yl)propan-2-ylcarbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate with MolForge

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Related Compounds

tert-butyl 6-[2-(7-fluoro-1,2-benzoxazol-3-yl)propan-2-ylcarbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 123406803
tert-butyl 6-[2-(7-chloro-1,2-benzoxazol-3-yl)propan-2-ylcarbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 123607747
tert-butyl (5S)-6-[2-(1,2-benzoxazol-3-yl)propan-2-ylcarbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 134398383
tert-butyl 6-[2-(2,7-dimethylindazol-3-yl)propan-2-ylcarbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 123287825
tert-butyl 6-[2-(1-methylimidazo[1,5-a]pyridin-3-yl)propan-2-ylcarbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 123719543
tert-butyl (1R,5S)-6-[[1-(2,3-difluorophenyl)-2-methyl-1-nitrosopropan-2-yl]carbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 123287300
tert-butyl 6-(2-imidazo[1,2-a]pyridin-3-ylpropan-2-ylcarbamoyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 123975122
tert-butyl (1S,5R)-6-(2-quinazolin-5-ylpropan-2-ylcarbamoyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 134392756
tert-butyl 6-[2-(8-methylimidazo[1,5-a]pyridin-3-yl)propan-2-ylcarbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 123686398
(1R,5S)-N-[2-(1-methylindazol-3-yl)propan-2-yl]-3-azabicyclo[3.1.0]hexane-6-carboxamide
CID 86294248
tert-butyl (1R,5S)-6-[2-(1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),8,10-tetraen-2-yl)propan-2-ylcarbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 166949784
tert-butyl 3-[1-[2-(1-bicyclo[1.1.1]pentanylamino)-2-oxoethyl]-4-fluoroindazol-3-yl]azetidine-1-carboxylate
CID 171636755

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[2-(4-fluoro-1-methylindazol-3-yl)propan-2-ylcarbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The IUPAC name of tert-butyl 6-[2-(4-fluoro-1-methylindazol-3-yl)propan-2-ylcarbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate (CID 123301214) is tert-butyl 6-[2-(4-fluoro-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-(4-fluoro-1-methylindazol-3-yl)propan-2-ylcarbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The canonical SMILES for tert-butyl 6-[2-(4-fluoro-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)c2c(F)cccc21.
What is the InChIKey of tert-butyl 6-[2-(4-fluoro-1-methylindazol-3-yl)propan-2-ylcarbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The InChIKey is YFTRARPTIIMKOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29FN4O3/c1-21(2,3)30-20(29)27-10-12-13(11-27)16(12)19(28)24-22(4,5)18-17-14(23)8-7-9-15(17)26(6)25-18/h7-9,12-13,16H,10-11H2,1-6H3,(H,24,28).
What are the key properties of tert-butyl 6-[2-(4-fluoro-1-methylindazol-3-yl)propan-2-ylcarbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
tert-butyl 6-[2-(4-fluoro-1-methylindazol-3-yl)propan-2-ylcarbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate has a molecular weight of 416.50 g/mol, XLogP of 3.18, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[2-(4-fluoro-1-methylindazol-3-yl)propan-2-ylcarbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate is sourced from PubChem (CID 123301214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).