tert-butyl 3-[3-[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoyl]-2-azabicyclo[2.1.1]hexane-2-carboxylate;2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.1.1]hexane-3-carboxylic acid

C35H41F6N5O7 — CID 158415896

IUPACtert-butyl 3-[3-[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoyl]-2-azabicyclo[2.1.1]hexane-2-carboxylate;2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.1.1]hexane-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N1C2CC(C2)C1C(=O)CCc1cc(-c2cnc(C(F)(F)F)nc2)ncc1C(F)(F)F.CC(C)(C)OC(=O)N1C2CC(C2)C1C(=O)O
InChIInChI=1S/C24H24F6N4O3.C11H17NO4/c1-22(2,3)37-21(36)34-15-6-13(7-15)19(34)18(35)5-4-12-8-17(31-11-16(12)23(25,26)27)14-9-32-20(33-10-14)24(28,29)30;1-11(2,3)16-10(15)12-7-4-6(5-7)8(12)9(13)14/h8-11,13,15,19H,4-7H2,1-3H3;6-8H,4-5H2,1-3H3,(H,13,14)
InChIKeyGZWUHFQSXAXOCA-UHFFFAOYSA-N
MW757.73 g/mol
LogP6.94
Rot. Bonds6

About tert-butyl 3-[3-[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoyl]-2-azabicyclo[2.1.1]hexane-2-carboxylate;2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.1.1]hexane-3-carboxylic acid

tert-butyl 3-[3-[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoyl]-2-azabicyclo[2.1.1]hexane-2-carboxylate;2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.1.1]hexane-3-carboxylic acid (PubChem CID 158415896) has the molecular formula C35H41F6N5O7 and a molecular weight of 757.73 g/mol. Its IUPAC name is tert-butyl 3-[3-[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoyl]-2-azabicyclo[2.1.1]hexane-2-carboxylate;2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.1.1]hexane-3-carboxylic acid.

Molecular Properties

Compound Nametert-butyl 3-[3-[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoyl]-2-azabicyclo[2.1.1]hexane-2-carboxylate;2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.1.1]hexane-3-carboxylic acid
PubChem CID158415896
Molecular FormulaC35H41F6N5O7
Molecular Weight757.73 g/mol
Exact Mass757.29
IUPAC Nametert-butyl 3-[3-[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoyl]-2-azabicyclo[2.1.1]hexane-2-carboxylate;2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.1.1]hexane-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N1C2CC(C2)C1C(=O)CCc1cc(-c2cnc(C(F)(F)F)nc2)ncc1C(F)(F)F.CC(C)(C)OC(=O)N1C2CC(C2)C1C(=O)O
InChIInChI=1S/C24H24F6N4O3.C11H17NO4/c1-22(2,3)37-21(36)34-15-6-13(7-15)19(34)18(35)5-4-12-8-17(31-11-16(12)23(25,26)27)14-9-32-20(33-10-14)24(28,29)30;1-11(2,3)16-10(15)12-7-4-6(5-7)8(12)9(13)14/h8-11,13,15,19H,4-7H2,1-3H3;6-8H,4-5H2,1-3H3,(H,13,14)
InChIKeyGZWUHFQSXAXOCA-UHFFFAOYSA-N
XLogP6.94
TPSA152.12 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500757.73
LogP ≤ 56.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze tert-butyl 3-[3-[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoyl]-2-azabicyclo[2.1.1]hexane-2-carboxylate;2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.1.1]hexane-3-carboxylic acid with MolForge

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Related Compounds

tert-butyl (2S,3R,5S)-5-[3-[5-bromo-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoyl]-3-fluoro-2-methylpyrrolidine-1-carboxylate
CID 159558982
tert-butyl (1S,2S)-2-[3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate;[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methanamine;(1S,2S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
CID 158016679
tert-butyl (2R,3R,5R)-3-fluoro-2-methyl-5-[[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methylcarbamoyl]pyrrolidine-1-carboxylate
CID 134249005
(3S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.1.1]hexane-3-carboxylic acid
CID 130774390
tert-butyl (2S,5R)-2-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methylcarbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 139563945
tert-butyl 2-[[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methylcarbamoyl]-5-methylpyrrolidine-1-carboxylate
CID 139563867
tert-butyl 2,5-dimethylpyrrolidine-1-carboxylate;N-[[5-cyclopropyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]formamide
CID 145136444
[5-bromo-6-cyclopropyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methanamine;tert-butyl (2S,3R,5S)-5-[3-[5-bromo-6-cyclopropyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanoyl]-3-fluoro-2-methylpyrrolidine-1-carboxylate;(2S,4R,5S)-4-fluoro-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 159858460
1-[(1S,5R)-3-(4-fluorophenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one
CID 161485775
3-(3-bromo-5-fluorophenyl)-1-[2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexan-3-yl]propan-1-one;tert-butyl 3-[3-(3-bromo-5-fluorophenyl)propanoyl]-2-azabicyclo[2.1.1]hexane-2-carboxylate
CID 159058925
tert-butyl N-[[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[(2,5-dichloro-4-pyridinyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 158489182
tert-butyl (2S,3R,5S)-5-[3-[5-chloro-2-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-4-pyridinyl]propanoyl]-3-fluoro-2-methylpyrrolidine-1-carboxylate
CID 158083850

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[3-[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoyl]-2-azabicyclo[2.1.1]hexane-2-carboxylate;2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.1.1]hexane-3-carboxylic acid?
The IUPAC name of tert-butyl 3-[3-[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoyl]-2-azabicyclo[2.1.1]hexane-2-carboxylate;2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.1.1]hexane-3-carboxylic acid (CID 158415896) is tert-butyl 3-[3-[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoyl]-2-azabicyclo[2.1.1]hexane-2-carboxylate;2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.1.1]hexane-3-carboxylic acid.
What is the SMILES notation for tert-butyl 3-[3-[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoyl]-2-azabicyclo[2.1.1]hexane-2-carboxylate;2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.1.1]hexane-3-carboxylic acid?
The canonical SMILES for tert-butyl 3-[3-[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoyl]-2-azabicyclo[2.1.1]hexane-2-carboxylate;2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.1.1]hexane-3-carboxylic acid is CC(C)(C)OC(=O)N1C2CC(C2)C1C(=O)CCc1cc(-c2cnc(C(F)(F)F)nc2)ncc1C(F)(F)F.CC(C)(C)OC(=O)N1C2CC(C2)C1C(=O)O.
What is the InChIKey of tert-butyl 3-[3-[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoyl]-2-azabicyclo[2.1.1]hexane-2-carboxylate;2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.1.1]hexane-3-carboxylic acid?
The InChIKey is GZWUHFQSXAXOCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F6N4O3.C11H17NO4/c1-22(2,3)37-21(36)34-15-6-13(7-15)19(34)18(35)5-4-12-8-17(31-11-16(12)23(25,26)27)14-9-32-20(33-10-14)24(28,29)30;1-11(2,3)16-10(15)12-7-4-6(5-7)8(12)9(13)14/h8-11,13,15,19H,4-7H2,1-3H3;6-8H,4-5H2,1-3H3,(H,13,14).
What are the key properties of tert-butyl 3-[3-[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoyl]-2-azabicyclo[2.1.1]hexane-2-carboxylate;2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.1.1]hexane-3-carboxylic acid?
tert-butyl 3-[3-[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoyl]-2-azabicyclo[2.1.1]hexane-2-carboxylate;2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.1.1]hexane-3-carboxylic acid has a molecular weight of 757.73 g/mol, XLogP of 6.94, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[3-[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoyl]-2-azabicyclo[2.1.1]hexane-2-carboxylate;2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.1.1]hexane-3-carboxylic acid is sourced from PubChem (CID 158415896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).