tert-butyl 3-[3-[5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-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

C34H41F4N5O7 — CID 159744723

IUPACtert-butyl 3-[3-[5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-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)c(F)cn1.CC(C)(C)OC(=O)N1C2CC(C2)C1C(=O)O
InChIInChI=1S/C23H24F4N4O3.C11H17NO4/c1-22(2,3)34-21(33)31-15-6-12(7-15)19(31)18(32)5-4-14-8-16(17(24)11-28-14)13-9-29-20(30-10-13)23(25,26)27;1-11(2,3)16-10(15)12-7-4-6(5-7)8(12)9(13)14/h8-12,15,19H,4-7H2,1-3H3;6-8H,4-5H2,1-3H3,(H,13,14)
InChIKeyNCXAUOXXHCGNHD-UHFFFAOYSA-N
MW707.72 g/mol
LogP6.07
Rot. Bonds6

About tert-butyl 3-[3-[5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-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-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-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 159744723) has the molecular formula C34H41F4N5O7 and a molecular weight of 707.72 g/mol. Its IUPAC name is tert-butyl 3-[3-[5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-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-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-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 CID159744723
Molecular FormulaC34H41F4N5O7
Molecular Weight707.72 g/mol
Exact Mass707.29
IUPAC Nametert-butyl 3-[3-[5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-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)c(F)cn1.CC(C)(C)OC(=O)N1C2CC(C2)C1C(=O)O
InChIInChI=1S/C23H24F4N4O3.C11H17NO4/c1-22(2,3)34-21(33)31-15-6-12(7-15)19(31)18(32)5-4-14-8-16(17(24)11-28-14)13-9-29-20(30-10-13)23(25,26)27;1-11(2,3)16-10(15)12-7-4-6(5-7)8(12)9(13)14/h8-12,15,19H,4-7H2,1-3H3;6-8H,4-5H2,1-3H3,(H,13,14)
InChIKeyNCXAUOXXHCGNHD-UHFFFAOYSA-N
XLogP6.07
TPSA152.12 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.72
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze tert-butyl 3-[3-[5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-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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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[3-[5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-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-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-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 159744723) is tert-butyl 3-[3-[5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-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-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-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-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-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)c(F)cn1.CC(C)(C)OC(=O)N1C2CC(C2)C1C(=O)O.
What is the InChIKey of tert-butyl 3-[3-[5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-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 NCXAUOXXHCGNHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F4N4O3.C11H17NO4/c1-22(2,3)34-21(33)31-15-6-12(7-15)19(31)18(32)5-4-14-8-16(17(24)11-28-14)13-9-29-20(30-10-13)23(25,26)27;1-11(2,3)16-10(15)12-7-4-6(5-7)8(12)9(13)14/h8-12,15,19H,4-7H2,1-3H3;6-8H,4-5H2,1-3H3,(H,13,14).
What are the key properties of tert-butyl 3-[3-[5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-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-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-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 707.72 g/mol, XLogP of 6.07, 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-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-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 159744723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).