tert-butyl N-[2-[2-(2-bromoacetyl)-6-(4-fluorophenyl)-4-pyridinyl]propan-2-yl]carbamate;tert-butyl N-[2-[2-chloro-6-(4-fluorophenyl)-4-pyridinyl]propan-2-yl]carbamate;tert-butyl N-[2-[2-(1-ethoxyethenyl)-6-(4-fluorophenyl)-4-pyridinyl]propan-2-yl]carbamate;2-chloro-6-(4-fluorophenyl)pyridine-4-carbonitrile;2-[2-chloro-6-(4-fluorophenyl)-4-pyridinyl]propan-2-amine;2,6-dichloropyridine-4-carbonitrile

C95H97BrCl5F5N12O8 — CID 162249789

IUPACtert-butyl N-[2-[2-(2-bromoacetyl)-6-(4-fluorophenyl)-4-pyridinyl]propan-2-yl]carbamate;tert-butyl N-[2-[2-chloro-6-(4-fluorophenyl)-4-pyridinyl]propan-2-yl]carbamate;tert-butyl N-[2-[2-(1-ethoxyethenyl)-6-(4-fluorophenyl)-4-pyridinyl]propan-2-yl]carbamate;2-chloro-6-(4-fluorophenyl)pyridine-4-carbonitrile;2-[2-chloro-6-(4-fluorophenyl)-4-pyridinyl]propan-2-amine;2,6-dichloropyridine-4-carbonitrile
SMILESC=C(OCC)c1cc(C(C)(C)NC(=O)OC(C)(C)C)cc(-c2ccc(F)cc2)n1.CC(C)(C)OC(=O)NC(C)(C)c1cc(C(=O)CBr)nc(-c2ccc(F)cc2)c1.CC(C)(C)OC(=O)NC(C)(C)c1cc(Cl)nc(-c2ccc(F)cc2)c1.CC(C)(N)c1cc(Cl)nc(-c2ccc(F)cc2)c1.N#Cc1cc(Cl)nc(-c2ccc(F)cc2)c1.N#Cc1cc(Cl)nc(Cl)c1
InChIInChI=1S/C23H29FN2O3.C21H24BrFN2O3.C19H22ClFN2O2.C14H14ClFN2.C12H6ClFN2.C6H2Cl2N2/c1-8-28-15(2)19-13-17(23(6,7)26-21(27)29-22(3,4)5)14-20(25-19)16-9-11-18(24)12-10-16;1-20(2,3)28-19(27)25-21(4,5)14-10-16(13-6-8-15(23)9-7-13)24-17(11-14)18(26)12-22;1-18(2,3)25-17(24)23-19(4,5)13-10-15(22-16(20)11-13)12-6-8-14(21)9-7-12;1-14(2,17)10-7-12(18-13(15)8-10)9-3-5-11(16)6-4-9;13-12-6-8(7-15)5-11(16-12)9-1-3-10(14)4-2-9;7-5-1-4(3-9)2-6(8)10-5/h9-14H,2,8H2,1,3-7H3,(H,26,27);6-11H,12H2,1-5H3,(H,25,27);6-11H,1-5H3,(H,23,24);3-8H,17H2,1-2H3;1-6H;1-2H
InChIKeyZXVGXHSUWYAAJT-UHFFFAOYSA-N
MW1887.06 g/mol
LogP25.59
Rot. Bonds17

About tert-butyl N-[2-[2-(2-bromoacetyl)-6-(4-fluorophenyl)-4-pyridinyl]propan-2-yl]carbamate;tert-butyl N-[2-[2-chloro-6-(4-fluorophenyl)-4-pyridinyl]propan-2-yl]carbamate;tert-butyl N-[2-[2-(1-ethoxyethenyl)-6-(4-fluorophenyl)-4-pyridinyl]propan-2-yl]carbamate;2-chloro-6-(4-fluorophenyl)pyridine-4-carbonitrile;2-[2-chloro-6-(4-fluorophenyl)-4-pyridinyl]propan-2-amine;2,6-dichloropyridine-4-carbonitrile

tert-butyl N-[2-[2-(2-bromoacetyl)-6-(4-fluorophenyl)-4-pyridinyl]propan-2-yl]carbamate;tert-butyl N-[2-[2-chloro-6-(4-fluorophenyl)-4-pyridinyl]propan-2-yl]carbamate;tert-butyl N-[2-[2-(1-ethoxyethenyl)-6-(4-fluorophenyl)-4-pyridinyl]propan-2-yl]carbamate;2-chloro-6-(4-fluorophenyl)pyridine-4-carbonitrile;2-[2-chloro-6-(4-fluorophenyl)-4-pyridinyl]propan-2-amine;2,6-dichloropyridine-4-carbonitrile (PubChem CID 162249789) has the molecular formula C95H97BrCl5F5N12O8 and a molecular weight of 1887.06 g/mol. Its IUPAC name is tert-butyl N-[2-[2-(2-bromoacetyl)-6-(4-fluorophenyl)-4-pyridinyl]propan-2-yl]carbamate;tert-butyl N-[2-[2-chloro-6-(4-fluorophenyl)-4-pyridinyl]propan-2-yl]carbamate;tert-butyl N-[2-[2-(1-ethoxyethenyl)-6-(4-fluorophenyl)-4-pyridinyl]propan-2-yl]carbamate;2-chloro-6-(4-fluorophenyl)pyridine-4-carbonitrile;2-[2-chloro-6-(4-fluorophenyl)-4-pyridinyl]propan-2-amine;2,6-dichloropyridine-4-carbonitrile.

Molecular Properties

Compound Nametert-butyl N-[2-[2-(2-bromoacetyl)-6-(4-fluorophenyl)-4-pyridinyl]propan-2-yl]carbamate;tert-butyl N-[2-[2-chloro-6-(4-fluorophenyl)-4-pyridinyl]propan-2-yl]carbamate;tert-butyl N-[2-[2-(1-ethoxyethenyl)-6-(4-fluorophenyl)-4-pyridinyl]propan-2-yl]carbamate;2-chloro-6-(4-fluorophenyl)pyridine-4-carbonitrile;2-[2-chloro-6-(4-fluorophenyl)-4-pyridinyl]propan-2-amine;2,6-dichloropyridine-4-carbonitrile
PubChem CID162249789
Molecular FormulaC95H97BrCl5F5N12O8
Molecular Weight1887.06 g/mol
Exact Mass1882.51
IUPAC Nametert-butyl N-[2-[2-(2-bromoacetyl)-6-(4-fluorophenyl)-4-pyridinyl]propan-2-yl]carbamate;tert-butyl N-[2-[2-chloro-6-(4-fluorophenyl)-4-pyridinyl]propan-2-yl]carbamate;tert-butyl N-[2-[2-(1-ethoxyethenyl)-6-(4-fluorophenyl)-4-pyridinyl]propan-2-yl]carbamate;2-chloro-6-(4-fluorophenyl)pyridine-4-carbonitrile;2-[2-chloro-6-(4-fluorophenyl)-4-pyridinyl]propan-2-amine;2,6-dichloropyridine-4-carbonitrile
SMILESC=C(OCC)c1cc(C(C)(C)NC(=O)OC(C)(C)C)cc(-c2ccc(F)cc2)n1.CC(C)(C)OC(=O)NC(C)(C)c1cc(C(=O)CBr)nc(-c2ccc(F)cc2)c1.CC(C)(C)OC(=O)NC(C)(C)c1cc(Cl)nc(-c2ccc(F)cc2)c1.CC(C)(N)c1cc(Cl)nc(-c2ccc(F)cc2)c1.N#Cc1cc(Cl)nc(-c2ccc(F)cc2)c1.N#Cc1cc(Cl)nc(Cl)c1
InChIInChI=1S/C23H29FN2O3.C21H24BrFN2O3.C19H22ClFN2O2.C14H14ClFN2.C12H6ClFN2.C6H2Cl2N2/c1-8-28-15(2)19-13-17(23(6,7)26-21(27)29-22(3,4)5)14-20(25-19)16-9-11-18(24)12-10-16;1-20(2,3)28-19(27)25-21(4,5)14-10-16(13-6-8-15(23)9-7-13)24-17(11-14)18(26)12-22;1-18(2,3)25-17(24)23-19(4,5)13-10-15(22-16(20)11-13)12-6-8-14(21)9-7-12;1-14(2,17)10-7-12(18-13(15)8-10)9-3-5-11(16)6-4-9;13-12-6-8(7-15)5-11(16-12)9-1-3-10(14)4-2-9;7-5-1-4(3-9)2-6(8)10-5/h9-14H,2,8H2,1,3-7H3,(H,26,27);6-11H,12H2,1-5H3,(H,25,27);6-11H,1-5H3,(H,23,24);3-8H,17H2,1-2H3;1-6H;1-2H
InChIKeyZXVGXHSUWYAAJT-UHFFFAOYSA-N
XLogP25.59
TPSA292.23 Ų
H-Bond Donors4
H-Bond Acceptors17
Rotatable Bonds17
Heavy Atoms126
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001887.06
LogP ≤ 525.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze tert-butyl N-[2-[2-(2-bromoacetyl)-6-(4-fluorophenyl)-4-pyridinyl]propan-2-yl]carbamate;tert-butyl N-[2-[2-chloro-6-(4-fluorophenyl)-4-pyridinyl]propan-2-yl]carbamate;tert-butyl N-[2-[2-(1-ethoxyethenyl)-6-(4-fluorophenyl)-4-pyridinyl]propan-2-yl]carbamate;2-chloro-6-(4-fluorophenyl)pyridine-4-carbonitrile;2-[2-chloro-6-(4-fluorophenyl)-4-pyridinyl]propan-2-amine;2,6-dichloropyridine-4-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[2-(2-bromoacetyl)-6-(4-fluorophenyl)-4-pyridinyl]propan-2-yl]carbamate;tert-butyl N-[2-[2-chloro-6-(4-fluorophenyl)-4-pyridinyl]propan-2-yl]carbamate;tert-butyl N-[2-[2-(1-ethoxyethenyl)-6-(4-fluorophenyl)-4-pyridinyl]propan-2-yl]carbamate;2-chloro-6-(4-fluorophenyl)pyridine-4-carbonitrile;2-[2-chloro-6-(4-fluorophenyl)-4-pyridinyl]propan-2-amine;2,6-dichloropyridine-4-carbonitrile?
The IUPAC name of tert-butyl N-[2-[2-(2-bromoacetyl)-6-(4-fluorophenyl)-4-pyridinyl]propan-2-yl]carbamate;tert-butyl N-[2-[2-chloro-6-(4-fluorophenyl)-4-pyridinyl]propan-2-yl]carbamate;tert-butyl N-[2-[2-(1-ethoxyethenyl)-6-(4-fluorophenyl)-4-pyridinyl]propan-2-yl]carbamate;2-chloro-6-(4-fluorophenyl)pyridine-4-carbonitrile;2-[2-chloro-6-(4-fluorophenyl)-4-pyridinyl]propan-2-amine;2,6-dichloropyridine-4-carbonitrile (CID 162249789) is tert-butyl N-[2-[2-(2-bromoacetyl)-6-(4-fluorophenyl)-4-pyridinyl]propan-2-yl]carbamate;tert-butyl N-[2-[2-chloro-6-(4-fluorophenyl)-4-pyridinyl]propan-2-yl]carbamate;tert-butyl N-[2-[2-(1-ethoxyethenyl)-6-(4-fluorophenyl)-4-pyridinyl]propan-2-yl]carbamate;2-chloro-6-(4-fluorophenyl)pyridine-4-carbonitrile;2-[2-chloro-6-(4-fluorophenyl)-4-pyridinyl]propan-2-amine;2,6-dichloropyridine-4-carbonitrile.
What is the SMILES notation for tert-butyl N-[2-[2-(2-bromoacetyl)-6-(4-fluorophenyl)-4-pyridinyl]propan-2-yl]carbamate;tert-butyl N-[2-[2-chloro-6-(4-fluorophenyl)-4-pyridinyl]propan-2-yl]carbamate;tert-butyl N-[2-[2-(1-ethoxyethenyl)-6-(4-fluorophenyl)-4-pyridinyl]propan-2-yl]carbamate;2-chloro-6-(4-fluorophenyl)pyridine-4-carbonitrile;2-[2-chloro-6-(4-fluorophenyl)-4-pyridinyl]propan-2-amine;2,6-dichloropyridine-4-carbonitrile?
The canonical SMILES for tert-butyl N-[2-[2-(2-bromoacetyl)-6-(4-fluorophenyl)-4-pyridinyl]propan-2-yl]carbamate;tert-butyl N-[2-[2-chloro-6-(4-fluorophenyl)-4-pyridinyl]propan-2-yl]carbamate;tert-butyl N-[2-[2-(1-ethoxyethenyl)-6-(4-fluorophenyl)-4-pyridinyl]propan-2-yl]carbamate;2-chloro-6-(4-fluorophenyl)pyridine-4-carbonitrile;2-[2-chloro-6-(4-fluorophenyl)-4-pyridinyl]propan-2-amine;2,6-dichloropyridine-4-carbonitrile is C=C(OCC)c1cc(C(C)(C)NC(=O)OC(C)(C)C)cc(-c2ccc(F)cc2)n1.CC(C)(C)OC(=O)NC(C)(C)c1cc(C(=O)CBr)nc(-c2ccc(F)cc2)c1.CC(C)(C)OC(=O)NC(C)(C)c1cc(Cl)nc(-c2ccc(F)cc2)c1.CC(C)(N)c1cc(Cl)nc(-c2ccc(F)cc2)c1.N#Cc1cc(Cl)nc(-c2ccc(F)cc2)c1.N#Cc1cc(Cl)nc(Cl)c1.
What is the InChIKey of tert-butyl N-[2-[2-(2-bromoacetyl)-6-(4-fluorophenyl)-4-pyridinyl]propan-2-yl]carbamate;tert-butyl N-[2-[2-chloro-6-(4-fluorophenyl)-4-pyridinyl]propan-2-yl]carbamate;tert-butyl N-[2-[2-(1-ethoxyethenyl)-6-(4-fluorophenyl)-4-pyridinyl]propan-2-yl]carbamate;2-chloro-6-(4-fluorophenyl)pyridine-4-carbonitrile;2-[2-chloro-6-(4-fluorophenyl)-4-pyridinyl]propan-2-amine;2,6-dichloropyridine-4-carbonitrile?
The InChIKey is ZXVGXHSUWYAAJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29FN2O3.C21H24BrFN2O3.C19H22ClFN2O2.C14H14ClFN2.C12H6ClFN2.C6H2Cl2N2/c1-8-28-15(2)19-13-17(23(6,7)26-21(27)29-22(3,4)5)14-20(25-19)16-9-11-18(24)12-10-16;1-20(2,3)28-19(27)25-21(4,5)14-10-16(13-6-8-15(23)9-7-13)24-17(11-14)18(26)12-22;1-18(2,3)25-17(24)23-19(4,5)13-10-15(22-16(20)11-13)12-6-8-14(21)9-7-12;1-14(2,17)10-7-12(18-13(15)8-10)9-3-5-11(16)6-4-9;13-12-6-8(7-15)5-11(16-12)9-1-3-10(14)4-2-9;7-5-1-4(3-9)2-6(8)10-5/h9-14H,2,8H2,1,3-7H3,(H,26,27);6-11H,12H2,1-5H3,(H,25,27);6-11H,1-5H3,(H,23,24);3-8H,17H2,1-2H3;1-6H;1-2H.
What are the key properties of tert-butyl N-[2-[2-(2-bromoacetyl)-6-(4-fluorophenyl)-4-pyridinyl]propan-2-yl]carbamate;tert-butyl N-[2-[2-chloro-6-(4-fluorophenyl)-4-pyridinyl]propan-2-yl]carbamate;tert-butyl N-[2-[2-(1-ethoxyethenyl)-6-(4-fluorophenyl)-4-pyridinyl]propan-2-yl]carbamate;2-chloro-6-(4-fluorophenyl)pyridine-4-carbonitrile;2-[2-chloro-6-(4-fluorophenyl)-4-pyridinyl]propan-2-amine;2,6-dichloropyridine-4-carbonitrile?
tert-butyl N-[2-[2-(2-bromoacetyl)-6-(4-fluorophenyl)-4-pyridinyl]propan-2-yl]carbamate;tert-butyl N-[2-[2-chloro-6-(4-fluorophenyl)-4-pyridinyl]propan-2-yl]carbamate;tert-butyl N-[2-[2-(1-ethoxyethenyl)-6-(4-fluorophenyl)-4-pyridinyl]propan-2-yl]carbamate;2-chloro-6-(4-fluorophenyl)pyridine-4-carbonitrile;2-[2-chloro-6-(4-fluorophenyl)-4-pyridinyl]propan-2-amine;2,6-dichloropyridine-4-carbonitrile has a molecular weight of 1887.06 g/mol, XLogP of 25.59, 17 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[2-(2-bromoacetyl)-6-(4-fluorophenyl)-4-pyridinyl]propan-2-yl]carbamate;tert-butyl N-[2-[2-chloro-6-(4-fluorophenyl)-4-pyridinyl]propan-2-yl]carbamate;tert-butyl N-[2-[2-(1-ethoxyethenyl)-6-(4-fluorophenyl)-4-pyridinyl]propan-2-yl]carbamate;2-chloro-6-(4-fluorophenyl)pyridine-4-carbonitrile;2-[2-chloro-6-(4-fluorophenyl)-4-pyridinyl]propan-2-amine;2,6-dichloropyridine-4-carbonitrile is sourced from PubChem (CID 162249789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).