tert-butyl (1R,3S,5R)-5-methyl-3-[[3-methyl-6-(trifluoromethyl)pyrazin-2-yl]carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate

C18H23F3N4O3 — CID 176786593

IUPACtert-butyl (1R,3S,5R)-5-methyl-3-[[3-methyl-6-(trifluoromethyl)pyrazin-2-yl]carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
SMILESCc1ncc(C(F)(F)F)nc1NC(=O)[C@@H]1C[C@@]2(C)C[C@H]2N1C(=O)OC(C)(C)C
InChIInChI=1S/C18H23F3N4O3/c1-9-13(23-11(8-22-9)18(19,20)21)24-14(26)10-6-17(5)7-12(17)25(10)15(27)28-16(2,3)4/h8,10,12H,6-7H2,1-5H3,(H,23,24,26)/t10-,12+,17-/m0/s1
InChIKeyMEPUNXJOKILXGL-BFCNOCSMSA-N
MW400.40 g/mol
LogP3.53
Rot. Bonds2

About tert-butyl (1R,3S,5R)-5-methyl-3-[[3-methyl-6-(trifluoromethyl)pyrazin-2-yl]carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate

tert-butyl (1R,3S,5R)-5-methyl-3-[[3-methyl-6-(trifluoromethyl)pyrazin-2-yl]carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate (PubChem CID 176786593) has the molecular formula C18H23F3N4O3 and a molecular weight of 400.40 g/mol. Its IUPAC name is tert-butyl (1R,3S,5R)-5-methyl-3-[[3-methyl-6-(trifluoromethyl)pyrazin-2-yl]carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,3S,5R)-5-methyl-3-[[3-methyl-6-(trifluoromethyl)pyrazin-2-yl]carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
PubChem CID176786593
Molecular FormulaC18H23F3N4O3
Molecular Weight400.40 g/mol
Exact Mass400.17
IUPAC Nametert-butyl (1R,3S,5R)-5-methyl-3-[[3-methyl-6-(trifluoromethyl)pyrazin-2-yl]carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
SMILESCc1ncc(C(F)(F)F)nc1NC(=O)[C@@H]1C[C@@]2(C)C[C@H]2N1C(=O)OC(C)(C)C
InChIInChI=1S/C18H23F3N4O3/c1-9-13(23-11(8-22-9)18(19,20)21)24-14(26)10-6-17(5)7-12(17)25(10)15(27)28-16(2,3)4/h8,10,12H,6-7H2,1-5H3,(H,23,24,26)/t10-,12+,17-/m0/s1
InChIKeyMEPUNXJOKILXGL-BFCNOCSMSA-N
XLogP3.53
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.40
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl (1R,3S,5R)-5-methyl-3-[[3-methyl-6-(trifluoromethyl)pyrazin-2-yl]carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 3-[[6-bromo-3-(methoxymethyl)-2-pyridinyl]carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 135317983
tert-butyl (1R,3S,5R)-5-[[[(2R)-2-methylhex-5-enoyl]amino]methyl]-3-[[3-methyl-6-(trifluoromethyl)-2-pyridinyl]carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 162768781
2-O-tert-butyl 3-O-methyl (1S,3S,5S)-5-methyl-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate;2-O-tert-butyl 3-O-methyl (1R,3S,5R)-5-methyl-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate;methane
CID 158948654
(1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-5-methyl-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 157473741
tert-butyl (4R)-4-fluoro-4-(fluoromethyl)-2-[[3-isocyano-6-(trifluoromethyl)-2-pyridinyl]carbamoyl]pyrrolidine-1-carboxylate
CID 176786709
tert-butyl (1R,3S,5S)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-5-(1,3-oxazol-5-yl)-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 142420370
tert-butyl (3S,5S)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-5-(1,3-oxazol-5-yl)-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 147143409
3-[(6-chloro-3-methyl-2-pyridinyl)carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexane-2-carboxylic acid
CID 166772329
tert-butyl (1R,5R)-3-[2-[6-bromo-5-fluoro-3-(methylsulfanylmethyl)-2-pyridinyl]acetyl]-5-methyl-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 162208050
tert-butyl (4R)-2-[[3-cyano-6-(trifluoromethyl)-2-pyridinyl]carbamoyl]-4-fluoro-4-(fluoromethyl)pyrrolidine-1-carboxylate
CID 156837451
2-O-tert-butyl 3-O-methyl (1R,3S,5R)-5-(trideuteriomethyl)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate
CID 172839315
tert-butyl (3S)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-5-(methylsulfonyloxymethyl)-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 126670752

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,3S,5R)-5-methyl-3-[[3-methyl-6-(trifluoromethyl)pyrazin-2-yl]carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate?
The IUPAC name of tert-butyl (1R,3S,5R)-5-methyl-3-[[3-methyl-6-(trifluoromethyl)pyrazin-2-yl]carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate (CID 176786593) is tert-butyl (1R,3S,5R)-5-methyl-3-[[3-methyl-6-(trifluoromethyl)pyrazin-2-yl]carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate.
What is the SMILES notation for tert-butyl (1R,3S,5R)-5-methyl-3-[[3-methyl-6-(trifluoromethyl)pyrazin-2-yl]carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate?
The canonical SMILES for tert-butyl (1R,3S,5R)-5-methyl-3-[[3-methyl-6-(trifluoromethyl)pyrazin-2-yl]carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate is Cc1ncc(C(F)(F)F)nc1NC(=O)[C@@H]1C[C@@]2(C)C[C@H]2N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (1R,3S,5R)-5-methyl-3-[[3-methyl-6-(trifluoromethyl)pyrazin-2-yl]carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate?
The InChIKey is MEPUNXJOKILXGL-BFCNOCSMSA-N. The full InChI is InChI=1S/C18H23F3N4O3/c1-9-13(23-11(8-22-9)18(19,20)21)24-14(26)10-6-17(5)7-12(17)25(10)15(27)28-16(2,3)4/h8,10,12H,6-7H2,1-5H3,(H,23,24,26)/t10-,12+,17-/m0/s1.
What are the key properties of tert-butyl (1R,3S,5R)-5-methyl-3-[[3-methyl-6-(trifluoromethyl)pyrazin-2-yl]carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate?
tert-butyl (1R,3S,5R)-5-methyl-3-[[3-methyl-6-(trifluoromethyl)pyrazin-2-yl]carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate has a molecular weight of 400.40 g/mol, XLogP of 3.53, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,3S,5R)-5-methyl-3-[[3-methyl-6-(trifluoromethyl)pyrazin-2-yl]carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate is sourced from PubChem (CID 176786593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).