tert-butyl N-[2-[6-(3-chloro-4-fluorophenyl)-4-[2-(propan-2-ylamino)propan-2-yl]-2-pyridinyl]-2-hydroxypropyl]carbamate;2-[2-chloro-6-(3-chloro-4-fluorophenyl)-4-pyridinyl]propan-2-amine;2-[2-chloro-6-(3-chloro-4-fluorophenyl)-4-pyridinyl]-N-propan-2-ylpropan-2-amine;2-[4-[4-[6-(3-chloro-4-fluorophenyl)-4-[2-(propan-2-ylamino)propan-2-yl]-2-pyridinyl]-5,5,5-trifluoro-4-hydroxypentanoyl]-2-methoxyphenoxy]acetic acid;2-[2-(3-chloro-4-fluorophenyl)-6-prop-1-en-2-yl-4-pyridinyl]-N-propan-2-ylpropan-2-amine

C107H124Cl7F8N11O9 — CID 162157958

IUPACtert-butyl N-[2-[6-(3-chloro-4-fluorophenyl)-4-[2-(propan-2-ylamino)propan-2-yl]-2-pyridinyl]-2-hydroxypropyl]carbamate;2-[2-chloro-6-(3-chloro-4-fluorophenyl)-4-pyridinyl]propan-2-amine;2-[2-chloro-6-(3-chloro-4-fluorophenyl)-4-pyridinyl]-N-propan-2-ylpropan-2-amine;2-[4-[4-[6-(3-chloro-4-fluorophenyl)-4-[2-(propan-2-ylamino)propan-2-yl]-2-pyridinyl]-5,5,5-trifluoro-4-hydroxypentanoyl]-2-methoxyphenoxy]acetic acid;2-[2-(3-chloro-4-fluorophenyl)-6-prop-1-en-2-yl-4-pyridinyl]-N-propan-2-ylpropan-2-amine
SMILESC=C(C)c1cc(C(C)(C)NC(C)C)cc(-c2ccc(F)c(Cl)c2)n1.CC(C)(N)c1cc(Cl)nc(-c2ccc(F)c(Cl)c2)c1.CC(C)NC(C)(C)c1cc(-c2ccc(F)c(Cl)c2)nc(C(C)(O)CNC(=O)OC(C)(C)C)c1.CC(C)NC(C)(C)c1cc(Cl)nc(-c2ccc(F)c(Cl)c2)c1.COc1cc(C(=O)CCC(O)(c2cc(C(C)(C)NC(C)C)cc(-c3ccc(F)c(Cl)c3)n2)C(F)(F)F)ccc1OCC(=O)O
InChIInChI=1S/C31H33ClF4N2O6.C25H35ClFN3O3.C20H24ClFN2.C17H19Cl2FN2.C14H13Cl2FN2/c1-17(2)38-29(3,4)20-14-23(18-6-8-22(33)21(32)12-18)37-27(15-20)30(42,31(34,35)36)11-10-24(39)19-7-9-25(26(13-19)43-5)44-16-28(40)41;1-15(2)30-24(6,7)17-12-20(16-9-10-19(27)18(26)11-16)29-21(13-17)25(8,32)14-28-22(31)33-23(3,4)5;1-12(2)18-10-15(20(5,6)24-13(3)4)11-19(23-18)14-7-8-17(22)16(21)9-14;1-10(2)22-17(3,4)12-8-15(21-16(19)9-12)11-5-6-14(20)13(18)7-11;1-14(2,18)9-6-12(19-13(16)7-9)8-3-4-11(17)10(15)5-8/h6-9,12-15,17,38,42H,10-11,16H2,1-5H3,(H,40,41);9-13,15,30,32H,14H2,1-8H3,(H,28,31);7-11,13,24H,1H2,2-6H3;5-10,22H,1-4H3;3-7H,18H2,1-2H3
InChIKeyZMBSZUQFWCLDQI-UHFFFAOYSA-N
MW2108.39 g/mol
LogP27.79
Rot. Bonds31

About tert-butyl N-[2-[6-(3-chloro-4-fluorophenyl)-4-[2-(propan-2-ylamino)propan-2-yl]-2-pyridinyl]-2-hydroxypropyl]carbamate;2-[2-chloro-6-(3-chloro-4-fluorophenyl)-4-pyridinyl]propan-2-amine;2-[2-chloro-6-(3-chloro-4-fluorophenyl)-4-pyridinyl]-N-propan-2-ylpropan-2-amine;2-[4-[4-[6-(3-chloro-4-fluorophenyl)-4-[2-(propan-2-ylamino)propan-2-yl]-2-pyridinyl]-5,5,5-trifluoro-4-hydroxypentanoyl]-2-methoxyphenoxy]acetic acid;2-[2-(3-chloro-4-fluorophenyl)-6-prop-1-en-2-yl-4-pyridinyl]-N-propan-2-ylpropan-2-amine

tert-butyl N-[2-[6-(3-chloro-4-fluorophenyl)-4-[2-(propan-2-ylamino)propan-2-yl]-2-pyridinyl]-2-hydroxypropyl]carbamate;2-[2-chloro-6-(3-chloro-4-fluorophenyl)-4-pyridinyl]propan-2-amine;2-[2-chloro-6-(3-chloro-4-fluorophenyl)-4-pyridinyl]-N-propan-2-ylpropan-2-amine;2-[4-[4-[6-(3-chloro-4-fluorophenyl)-4-[2-(propan-2-ylamino)propan-2-yl]-2-pyridinyl]-5,5,5-trifluoro-4-hydroxypentanoyl]-2-methoxyphenoxy]acetic acid;2-[2-(3-chloro-4-fluorophenyl)-6-prop-1-en-2-yl-4-pyridinyl]-N-propan-2-ylpropan-2-amine (PubChem CID 162157958) has the molecular formula C107H124Cl7F8N11O9 and a molecular weight of 2108.39 g/mol. Its IUPAC name is tert-butyl N-[2-[6-(3-chloro-4-fluorophenyl)-4-[2-(propan-2-ylamino)propan-2-yl]-2-pyridinyl]-2-hydroxypropyl]carbamate;2-[2-chloro-6-(3-chloro-4-fluorophenyl)-4-pyridinyl]propan-2-amine;2-[2-chloro-6-(3-chloro-4-fluorophenyl)-4-pyridinyl]-N-propan-2-ylpropan-2-amine;2-[4-[4-[6-(3-chloro-4-fluorophenyl)-4-[2-(propan-2-ylamino)propan-2-yl]-2-pyridinyl]-5,5,5-trifluoro-4-hydroxypentanoyl]-2-methoxyphenoxy]acetic acid;2-[2-(3-chloro-4-fluorophenyl)-6-prop-1-en-2-yl-4-pyridinyl]-N-propan-2-ylpropan-2-amine.

Molecular Properties

Compound Nametert-butyl N-[2-[6-(3-chloro-4-fluorophenyl)-4-[2-(propan-2-ylamino)propan-2-yl]-2-pyridinyl]-2-hydroxypropyl]carbamate;2-[2-chloro-6-(3-chloro-4-fluorophenyl)-4-pyridinyl]propan-2-amine;2-[2-chloro-6-(3-chloro-4-fluorophenyl)-4-pyridinyl]-N-propan-2-ylpropan-2-amine;2-[4-[4-[6-(3-chloro-4-fluorophenyl)-4-[2-(propan-2-ylamino)propan-2-yl]-2-pyridinyl]-5,5,5-trifluoro-4-hydroxypentanoyl]-2-methoxyphenoxy]acetic acid;2-[2-(3-chloro-4-fluorophenyl)-6-prop-1-en-2-yl-4-pyridinyl]-N-propan-2-ylpropan-2-amine
PubChem CID162157958
Molecular FormulaC107H124Cl7F8N11O9
Molecular Weight2108.39 g/mol
Exact Mass2103.73
IUPAC Nametert-butyl N-[2-[6-(3-chloro-4-fluorophenyl)-4-[2-(propan-2-ylamino)propan-2-yl]-2-pyridinyl]-2-hydroxypropyl]carbamate;2-[2-chloro-6-(3-chloro-4-fluorophenyl)-4-pyridinyl]propan-2-amine;2-[2-chloro-6-(3-chloro-4-fluorophenyl)-4-pyridinyl]-N-propan-2-ylpropan-2-amine;2-[4-[4-[6-(3-chloro-4-fluorophenyl)-4-[2-(propan-2-ylamino)propan-2-yl]-2-pyridinyl]-5,5,5-trifluoro-4-hydroxypentanoyl]-2-methoxyphenoxy]acetic acid;2-[2-(3-chloro-4-fluorophenyl)-6-prop-1-en-2-yl-4-pyridinyl]-N-propan-2-ylpropan-2-amine
SMILESC=C(C)c1cc(C(C)(C)NC(C)C)cc(-c2ccc(F)c(Cl)c2)n1.CC(C)(N)c1cc(Cl)nc(-c2ccc(F)c(Cl)c2)c1.CC(C)NC(C)(C)c1cc(-c2ccc(F)c(Cl)c2)nc(C(C)(O)CNC(=O)OC(C)(C)C)c1.CC(C)NC(C)(C)c1cc(Cl)nc(-c2ccc(F)c(Cl)c2)c1.COc1cc(C(=O)CCC(O)(c2cc(C(C)(C)NC(C)C)cc(-c3ccc(F)c(Cl)c3)n2)C(F)(F)F)ccc1OCC(=O)O
InChIInChI=1S/C31H33ClF4N2O6.C25H35ClFN3O3.C20H24ClFN2.C17H19Cl2FN2.C14H13Cl2FN2/c1-17(2)38-29(3,4)20-14-23(18-6-8-22(33)21(32)12-18)37-27(15-20)30(42,31(34,35)36)11-10-24(39)19-7-9-25(26(13-19)43-5)44-16-28(40)41;1-15(2)30-24(6,7)17-12-20(16-9-10-19(27)18(26)11-16)29-21(13-17)25(8,32)14-28-22(31)33-23(3,4)5;1-12(2)18-10-15(20(5,6)24-13(3)4)11-19(23-18)14-7-8-17(22)16(21)9-14;1-10(2)22-17(3,4)12-8-15(21-16(19)9-12)11-5-6-14(20)13(18)7-11;1-14(2,18)9-6-12(19-13(16)7-9)8-3-4-11(17)10(15)5-8/h6-9,12-15,17,38,42H,10-11,16H2,1-5H3,(H,40,41);9-13,15,30,32H,14H2,1-8H3,(H,28,31);7-11,13,24H,1H2,2-6H3;5-10,22H,1-4H3;3-7H,18H2,1-2H3
InChIKeyZMBSZUQFWCLDQI-UHFFFAOYSA-N
XLogP27.79
TPSA290.21 Ų
H-Bond Donors9
H-Bond Acceptors18
Rotatable Bonds31
Heavy Atoms142
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002108.39
LogP ≤ 527.79
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze tert-butyl N-[2-[6-(3-chloro-4-fluorophenyl)-4-[2-(propan-2-ylamino)propan-2-yl]-2-pyridinyl]-2-hydroxypropyl]carbamate;2-[2-chloro-6-(3-chloro-4-fluorophenyl)-4-pyridinyl]propan-2-amine;2-[2-chloro-6-(3-chloro-4-fluorophenyl)-4-pyridinyl]-N-propan-2-ylpropan-2-amine;2-[4-[4-[6-(3-chloro-4-fluorophenyl)-4-[2-(propan-2-ylamino)propan-2-yl]-2-pyridinyl]-5,5,5-trifluoro-4-hydroxypentanoyl]-2-methoxyphenoxy]acetic acid;2-[2-(3-chloro-4-fluorophenyl)-6-prop-1-en-2-yl-4-pyridinyl]-N-propan-2-ylpropan-2-amine with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[6-(3-chloro-4-fluorophenyl)-4-[2-(propan-2-ylamino)propan-2-yl]-2-pyridinyl]-2-hydroxypropyl]carbamate;2-[2-chloro-6-(3-chloro-4-fluorophenyl)-4-pyridinyl]propan-2-amine;2-[2-chloro-6-(3-chloro-4-fluorophenyl)-4-pyridinyl]-N-propan-2-ylpropan-2-amine;2-[4-[4-[6-(3-chloro-4-fluorophenyl)-4-[2-(propan-2-ylamino)propan-2-yl]-2-pyridinyl]-5,5,5-trifluoro-4-hydroxypentanoyl]-2-methoxyphenoxy]acetic acid;2-[2-(3-chloro-4-fluorophenyl)-6-prop-1-en-2-yl-4-pyridinyl]-N-propan-2-ylpropan-2-amine?
The IUPAC name of tert-butyl N-[2-[6-(3-chloro-4-fluorophenyl)-4-[2-(propan-2-ylamino)propan-2-yl]-2-pyridinyl]-2-hydroxypropyl]carbamate;2-[2-chloro-6-(3-chloro-4-fluorophenyl)-4-pyridinyl]propan-2-amine;2-[2-chloro-6-(3-chloro-4-fluorophenyl)-4-pyridinyl]-N-propan-2-ylpropan-2-amine;2-[4-[4-[6-(3-chloro-4-fluorophenyl)-4-[2-(propan-2-ylamino)propan-2-yl]-2-pyridinyl]-5,5,5-trifluoro-4-hydroxypentanoyl]-2-methoxyphenoxy]acetic acid;2-[2-(3-chloro-4-fluorophenyl)-6-prop-1-en-2-yl-4-pyridinyl]-N-propan-2-ylpropan-2-amine (CID 162157958) is tert-butyl N-[2-[6-(3-chloro-4-fluorophenyl)-4-[2-(propan-2-ylamino)propan-2-yl]-2-pyridinyl]-2-hydroxypropyl]carbamate;2-[2-chloro-6-(3-chloro-4-fluorophenyl)-4-pyridinyl]propan-2-amine;2-[2-chloro-6-(3-chloro-4-fluorophenyl)-4-pyridinyl]-N-propan-2-ylpropan-2-amine;2-[4-[4-[6-(3-chloro-4-fluorophenyl)-4-[2-(propan-2-ylamino)propan-2-yl]-2-pyridinyl]-5,5,5-trifluoro-4-hydroxypentanoyl]-2-methoxyphenoxy]acetic acid;2-[2-(3-chloro-4-fluorophenyl)-6-prop-1-en-2-yl-4-pyridinyl]-N-propan-2-ylpropan-2-amine.
What is the SMILES notation for tert-butyl N-[2-[6-(3-chloro-4-fluorophenyl)-4-[2-(propan-2-ylamino)propan-2-yl]-2-pyridinyl]-2-hydroxypropyl]carbamate;2-[2-chloro-6-(3-chloro-4-fluorophenyl)-4-pyridinyl]propan-2-amine;2-[2-chloro-6-(3-chloro-4-fluorophenyl)-4-pyridinyl]-N-propan-2-ylpropan-2-amine;2-[4-[4-[6-(3-chloro-4-fluorophenyl)-4-[2-(propan-2-ylamino)propan-2-yl]-2-pyridinyl]-5,5,5-trifluoro-4-hydroxypentanoyl]-2-methoxyphenoxy]acetic acid;2-[2-(3-chloro-4-fluorophenyl)-6-prop-1-en-2-yl-4-pyridinyl]-N-propan-2-ylpropan-2-amine?
The canonical SMILES for tert-butyl N-[2-[6-(3-chloro-4-fluorophenyl)-4-[2-(propan-2-ylamino)propan-2-yl]-2-pyridinyl]-2-hydroxypropyl]carbamate;2-[2-chloro-6-(3-chloro-4-fluorophenyl)-4-pyridinyl]propan-2-amine;2-[2-chloro-6-(3-chloro-4-fluorophenyl)-4-pyridinyl]-N-propan-2-ylpropan-2-amine;2-[4-[4-[6-(3-chloro-4-fluorophenyl)-4-[2-(propan-2-ylamino)propan-2-yl]-2-pyridinyl]-5,5,5-trifluoro-4-hydroxypentanoyl]-2-methoxyphenoxy]acetic acid;2-[2-(3-chloro-4-fluorophenyl)-6-prop-1-en-2-yl-4-pyridinyl]-N-propan-2-ylpropan-2-amine is C=C(C)c1cc(C(C)(C)NC(C)C)cc(-c2ccc(F)c(Cl)c2)n1.CC(C)(N)c1cc(Cl)nc(-c2ccc(F)c(Cl)c2)c1.CC(C)NC(C)(C)c1cc(-c2ccc(F)c(Cl)c2)nc(C(C)(O)CNC(=O)OC(C)(C)C)c1.CC(C)NC(C)(C)c1cc(Cl)nc(-c2ccc(F)c(Cl)c2)c1.COc1cc(C(=O)CCC(O)(c2cc(C(C)(C)NC(C)C)cc(-c3ccc(F)c(Cl)c3)n2)C(F)(F)F)ccc1OCC(=O)O.
What is the InChIKey of tert-butyl N-[2-[6-(3-chloro-4-fluorophenyl)-4-[2-(propan-2-ylamino)propan-2-yl]-2-pyridinyl]-2-hydroxypropyl]carbamate;2-[2-chloro-6-(3-chloro-4-fluorophenyl)-4-pyridinyl]propan-2-amine;2-[2-chloro-6-(3-chloro-4-fluorophenyl)-4-pyridinyl]-N-propan-2-ylpropan-2-amine;2-[4-[4-[6-(3-chloro-4-fluorophenyl)-4-[2-(propan-2-ylamino)propan-2-yl]-2-pyridinyl]-5,5,5-trifluoro-4-hydroxypentanoyl]-2-methoxyphenoxy]acetic acid;2-[2-(3-chloro-4-fluorophenyl)-6-prop-1-en-2-yl-4-pyridinyl]-N-propan-2-ylpropan-2-amine?
The InChIKey is ZMBSZUQFWCLDQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33ClF4N2O6.C25H35ClFN3O3.C20H24ClFN2.C17H19Cl2FN2.C14H13Cl2FN2/c1-17(2)38-29(3,4)20-14-23(18-6-8-22(33)21(32)12-18)37-27(15-20)30(42,31(34,35)36)11-10-24(39)19-7-9-25(26(13-19)43-5)44-16-28(40)41;1-15(2)30-24(6,7)17-12-20(16-9-10-19(27)18(26)11-16)29-21(13-17)25(8,32)14-28-22(31)33-23(3,4)5;1-12(2)18-10-15(20(5,6)24-13(3)4)11-19(23-18)14-7-8-17(22)16(21)9-14;1-10(2)22-17(3,4)12-8-15(21-16(19)9-12)11-5-6-14(20)13(18)7-11;1-14(2,18)9-6-12(19-13(16)7-9)8-3-4-11(17)10(15)5-8/h6-9,12-15,17,38,42H,10-11,16H2,1-5H3,(H,40,41);9-13,15,30,32H,14H2,1-8H3,(H,28,31);7-11,13,24H,1H2,2-6H3;5-10,22H,1-4H3;3-7H,18H2,1-2H3.
What are the key properties of tert-butyl N-[2-[6-(3-chloro-4-fluorophenyl)-4-[2-(propan-2-ylamino)propan-2-yl]-2-pyridinyl]-2-hydroxypropyl]carbamate;2-[2-chloro-6-(3-chloro-4-fluorophenyl)-4-pyridinyl]propan-2-amine;2-[2-chloro-6-(3-chloro-4-fluorophenyl)-4-pyridinyl]-N-propan-2-ylpropan-2-amine;2-[4-[4-[6-(3-chloro-4-fluorophenyl)-4-[2-(propan-2-ylamino)propan-2-yl]-2-pyridinyl]-5,5,5-trifluoro-4-hydroxypentanoyl]-2-methoxyphenoxy]acetic acid;2-[2-(3-chloro-4-fluorophenyl)-6-prop-1-en-2-yl-4-pyridinyl]-N-propan-2-ylpropan-2-amine?
tert-butyl N-[2-[6-(3-chloro-4-fluorophenyl)-4-[2-(propan-2-ylamino)propan-2-yl]-2-pyridinyl]-2-hydroxypropyl]carbamate;2-[2-chloro-6-(3-chloro-4-fluorophenyl)-4-pyridinyl]propan-2-amine;2-[2-chloro-6-(3-chloro-4-fluorophenyl)-4-pyridinyl]-N-propan-2-ylpropan-2-amine;2-[4-[4-[6-(3-chloro-4-fluorophenyl)-4-[2-(propan-2-ylamino)propan-2-yl]-2-pyridinyl]-5,5,5-trifluoro-4-hydroxypentanoyl]-2-methoxyphenoxy]acetic acid;2-[2-(3-chloro-4-fluorophenyl)-6-prop-1-en-2-yl-4-pyridinyl]-N-propan-2-ylpropan-2-amine has a molecular weight of 2108.39 g/mol, XLogP of 27.79, 31 rotatable bonds, 9 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[6-(3-chloro-4-fluorophenyl)-4-[2-(propan-2-ylamino)propan-2-yl]-2-pyridinyl]-2-hydroxypropyl]carbamate;2-[2-chloro-6-(3-chloro-4-fluorophenyl)-4-pyridinyl]propan-2-amine;2-[2-chloro-6-(3-chloro-4-fluorophenyl)-4-pyridinyl]-N-propan-2-ylpropan-2-amine;2-[4-[4-[6-(3-chloro-4-fluorophenyl)-4-[2-(propan-2-ylamino)propan-2-yl]-2-pyridinyl]-5,5,5-trifluoro-4-hydroxypentanoyl]-2-methoxyphenoxy]acetic acid;2-[2-(3-chloro-4-fluorophenyl)-6-prop-1-en-2-yl-4-pyridinyl]-N-propan-2-ylpropan-2-amine is sourced from PubChem (CID 162157958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).