tert-butyl N-[[5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl 3-[5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanoate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;bis([5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methanamine);methane;hydrochloride

C75H96ClF16N15O11 — CID 160830980

IUPACtert-butyl N-[[5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl 3-[5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanoate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;bis([5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methanamine);methane;hydrochloride
SMILESC.C.C.C.C.CC(C)(C)OC(=O)CCc1cc(-c2cnc(C(F)(F)F)nc2)c(F)cn1.CC(C)(C)OC(=O)N(Cc1cc(-c2cnc(C(F)(F)F)nc2)c(F)cn1)C(=O)OC(C)(C)C.CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.Cl.NCc1cc(-c2cnc(C(F)(F)F)nc2)c(F)cn1.NCc1cc(-c2cnc(C(F)(F)F)nc2)c(F)cn1
InChIInChI=1S/C21H24F4N4O4.C17H17F4N3O2.2C11H8F4N4.C10H18O5.5CH4.ClH/c1-19(2,3)32-17(30)29(18(31)33-20(4,5)6)11-13-7-14(15(22)10-26-13)12-8-27-16(28-9-12)21(23,24)25;1-16(2,3)26-14(25)5-4-11-6-12(13(18)9-22-11)10-7-23-15(24-8-10)17(19,20)21;2*12-9-5-17-7(2-16)1-8(9)6-3-18-10(19-4-6)11(13,14)15;1-9(2,3)14-7(11)13-8(12)15-10(4,5)6;;;;;;/h7-10H,11H2,1-6H3;6-9H,4-5H2,1-3H3;2*1,3-5H,2,16H2;1-6H3;5*1H4;1H
InChIKeyJCPJLSWLPDPWGP-UHFFFAOYSA-N
MW1723.11 g/mol
LogP20.13
Rot. Bonds11

About tert-butyl N-[[5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl 3-[5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanoate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;bis([5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methanamine);methane;hydrochloride

tert-butyl N-[[5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl 3-[5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanoate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;bis([5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methanamine);methane;hydrochloride (PubChem CID 160830980) has the molecular formula C75H96ClF16N15O11 and a molecular weight of 1723.11 g/mol. Its IUPAC name is tert-butyl N-[[5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl 3-[5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanoate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;bis([5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methanamine);methane;hydrochloride.

Molecular Properties

Compound Nametert-butyl N-[[5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl 3-[5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanoate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;bis([5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methanamine);methane;hydrochloride
PubChem CID160830980
Molecular FormulaC75H96ClF16N15O11
Molecular Weight1723.11 g/mol
Exact Mass1721.68
IUPAC Nametert-butyl N-[[5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl 3-[5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanoate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;bis([5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methanamine);methane;hydrochloride
SMILESC.C.C.C.C.CC(C)(C)OC(=O)CCc1cc(-c2cnc(C(F)(F)F)nc2)c(F)cn1.CC(C)(C)OC(=O)N(Cc1cc(-c2cnc(C(F)(F)F)nc2)c(F)cn1)C(=O)OC(C)(C)C.CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.Cl.NCc1cc(-c2cnc(C(F)(F)F)nc2)c(F)cn1.NCc1cc(-c2cnc(C(F)(F)F)nc2)c(F)cn1
InChIInChI=1S/C21H24F4N4O4.C17H17F4N3O2.2C11H8F4N4.C10H18O5.5CH4.ClH/c1-19(2,3)32-17(30)29(18(31)33-20(4,5)6)11-13-7-14(15(22)10-26-13)12-8-27-16(28-9-12)21(23,24)25;1-16(2,3)26-14(25)5-4-11-6-12(13(18)9-22-11)10-7-23-15(24-8-10)17(19,20)21;2*12-9-5-17-7(2-16)1-8(9)6-3-18-10(19-4-6)11(13,14)15;1-9(2,3)14-7(11)13-8(12)15-10(4,5)6;;;;;;/h7-10H,11H2,1-6H3;6-9H,4-5H2,1-3H3;2*1,3-5H,2,16H2;1-6H3;5*1H4;1H
InChIKeyJCPJLSWLPDPWGP-UHFFFAOYSA-N
XLogP20.13
TPSA350.69 Ų
H-Bond Donors2
H-Bond Acceptors25
Rotatable Bonds11
Heavy Atoms118
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001723.11
LogP ≤ 520.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze tert-butyl N-[[5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl 3-[5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanoate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;bis([5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methanamine);methane;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl 3-[5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanoate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;bis([5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methanamine);methane;hydrochloride?
The IUPAC name of tert-butyl N-[[5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl 3-[5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanoate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;bis([5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methanamine);methane;hydrochloride (CID 160830980) is tert-butyl N-[[5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl 3-[5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanoate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;bis([5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methanamine);methane;hydrochloride.
What is the SMILES notation for tert-butyl N-[[5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl 3-[5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanoate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;bis([5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methanamine);methane;hydrochloride?
The canonical SMILES for tert-butyl N-[[5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl 3-[5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanoate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;bis([5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methanamine);methane;hydrochloride is C.C.C.C.C.CC(C)(C)OC(=O)CCc1cc(-c2cnc(C(F)(F)F)nc2)c(F)cn1.CC(C)(C)OC(=O)N(Cc1cc(-c2cnc(C(F)(F)F)nc2)c(F)cn1)C(=O)OC(C)(C)C.CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.Cl.NCc1cc(-c2cnc(C(F)(F)F)nc2)c(F)cn1.NCc1cc(-c2cnc(C(F)(F)F)nc2)c(F)cn1.
What is the InChIKey of tert-butyl N-[[5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl 3-[5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanoate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;bis([5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methanamine);methane;hydrochloride?
The InChIKey is JCPJLSWLPDPWGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F4N4O4.C17H17F4N3O2.2C11H8F4N4.C10H18O5.5CH4.ClH/c1-19(2,3)32-17(30)29(18(31)33-20(4,5)6)11-13-7-14(15(22)10-26-13)12-8-27-16(28-9-12)21(23,24)25;1-16(2,3)26-14(25)5-4-11-6-12(13(18)9-22-11)10-7-23-15(24-8-10)17(19,20)21;2*12-9-5-17-7(2-16)1-8(9)6-3-18-10(19-4-6)11(13,14)15;1-9(2,3)14-7(11)13-8(12)15-10(4,5)6;;;;;;/h7-10H,11H2,1-6H3;6-9H,4-5H2,1-3H3;2*1,3-5H,2,16H2;1-6H3;5*1H4;1H.
What are the key properties of tert-butyl N-[[5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl 3-[5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanoate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;bis([5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methanamine);methane;hydrochloride?
tert-butyl N-[[5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl 3-[5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanoate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;bis([5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methanamine);methane;hydrochloride has a molecular weight of 1723.11 g/mol, XLogP of 20.13, 11 rotatable bonds, 2 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl 3-[5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanoate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;bis([5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methanamine);methane;hydrochloride is sourced from PubChem (CID 160830980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).