2-[(5-chloropyridine-2-carbonyl)-propan-2-ylamino]-5-[[5-(pyrimidin-5-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;methyl 5-[[5-(chloromethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(5-chloropyridine-2-carbonyl)-propan-2-ylamino]benzoate

C51H41Cl3F6N8O8 — CID 158255399

IUPAC2-[(5-chloropyridine-2-carbonyl)-propan-2-ylamino]-5-[[5-(pyrimidin-5-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;methyl 5-[[5-(chloromethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(5-chloropyridine-2-carbonyl)-propan-2-ylamino]benzoate
SMILESCC(C)N(C(=O)c1ccc(Cl)cn1)c1ccc(Oc2ncc(Cc3cncnc3)cc2C(F)(F)F)cc1C(=O)O.COC(=O)c1cc(Oc2ncc(CCl)cc2C(F)(F)F)ccc1N(C(=O)c1ccc(Cl)cn1)C(C)C
InChIInChI=1S/C27H21ClF3N5O4.C24H20Cl2F3N3O4/c1-15(2)36(25(37)22-5-3-18(28)13-34-22)23-6-4-19(9-20(23)26(38)39)40-24-21(27(29,30)31)8-16(12-35-24)7-17-10-32-14-33-11-17;1-13(2)32(22(33)19-6-4-15(26)12-30-19)20-7-5-16(9-17(20)23(34)35-3)36-21-18(24(27,28)29)8-14(10-25)11-31-21/h3-6,8-15H,7H2,1-2H3,(H,38,39);4-9,11-13H,10H2,1-3H3
InChIKeyGHFKCZYTIFTXHL-UHFFFAOYSA-N
MW1114.28 g/mol
LogP12.60
Rot. Bonds15

About 2-[(5-chloropyridine-2-carbonyl)-propan-2-ylamino]-5-[[5-(pyrimidin-5-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;methyl 5-[[5-(chloromethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(5-chloropyridine-2-carbonyl)-propan-2-ylamino]benzoate

2-[(5-chloropyridine-2-carbonyl)-propan-2-ylamino]-5-[[5-(pyrimidin-5-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;methyl 5-[[5-(chloromethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(5-chloropyridine-2-carbonyl)-propan-2-ylamino]benzoate (PubChem CID 158255399) has the molecular formula C51H41Cl3F6N8O8 and a molecular weight of 1114.28 g/mol. Its IUPAC name is 2-[(5-chloropyridine-2-carbonyl)-propan-2-ylamino]-5-[[5-(pyrimidin-5-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;methyl 5-[[5-(chloromethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(5-chloropyridine-2-carbonyl)-propan-2-ylamino]benzoate.

Molecular Properties

Compound Name2-[(5-chloropyridine-2-carbonyl)-propan-2-ylamino]-5-[[5-(pyrimidin-5-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;methyl 5-[[5-(chloromethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(5-chloropyridine-2-carbonyl)-propan-2-ylamino]benzoate
PubChem CID158255399
Molecular FormulaC51H41Cl3F6N8O8
Molecular Weight1114.28 g/mol
Exact Mass1112.20
IUPAC Name2-[(5-chloropyridine-2-carbonyl)-propan-2-ylamino]-5-[[5-(pyrimidin-5-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;methyl 5-[[5-(chloromethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(5-chloropyridine-2-carbonyl)-propan-2-ylamino]benzoate
SMILESCC(C)N(C(=O)c1ccc(Cl)cn1)c1ccc(Oc2ncc(Cc3cncnc3)cc2C(F)(F)F)cc1C(=O)O.COC(=O)c1cc(Oc2ncc(CCl)cc2C(F)(F)F)ccc1N(C(=O)c1ccc(Cl)cn1)C(C)C
InChIInChI=1S/C27H21ClF3N5O4.C24H20Cl2F3N3O4/c1-15(2)36(25(37)22-5-3-18(28)13-34-22)23-6-4-19(9-20(23)26(38)39)40-24-21(27(29,30)31)8-16(12-35-24)7-17-10-32-14-33-11-17;1-13(2)32(22(33)19-6-4-15(26)12-30-19)20-7-5-16(9-17(20)23(34)35-3)36-21-18(24(27,28)29)8-14(10-25)11-31-21/h3-6,8-15H,7H2,1-2H3,(H,38,39);4-9,11-13H,10H2,1-3H3
InChIKeyGHFKCZYTIFTXHL-UHFFFAOYSA-N
XLogP12.60
TPSA200.02 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds15
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001114.28
LogP ≤ 512.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 2-[(5-chloropyridine-2-carbonyl)-propan-2-ylamino]-5-[[5-(pyrimidin-5-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;methyl 5-[[5-(chloromethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(5-chloropyridine-2-carbonyl)-propan-2-ylamino]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-chloropyridine-2-carbonyl)-propan-2-ylamino]-5-[[5-(pyrimidin-5-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;methyl 5-[[5-(chloromethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(5-chloropyridine-2-carbonyl)-propan-2-ylamino]benzoate?
The IUPAC name of 2-[(5-chloropyridine-2-carbonyl)-propan-2-ylamino]-5-[[5-(pyrimidin-5-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;methyl 5-[[5-(chloromethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(5-chloropyridine-2-carbonyl)-propan-2-ylamino]benzoate (CID 158255399) is 2-[(5-chloropyridine-2-carbonyl)-propan-2-ylamino]-5-[[5-(pyrimidin-5-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;methyl 5-[[5-(chloromethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(5-chloropyridine-2-carbonyl)-propan-2-ylamino]benzoate.
What is the SMILES notation for 2-[(5-chloropyridine-2-carbonyl)-propan-2-ylamino]-5-[[5-(pyrimidin-5-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;methyl 5-[[5-(chloromethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(5-chloropyridine-2-carbonyl)-propan-2-ylamino]benzoate?
The canonical SMILES for 2-[(5-chloropyridine-2-carbonyl)-propan-2-ylamino]-5-[[5-(pyrimidin-5-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;methyl 5-[[5-(chloromethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(5-chloropyridine-2-carbonyl)-propan-2-ylamino]benzoate is CC(C)N(C(=O)c1ccc(Cl)cn1)c1ccc(Oc2ncc(Cc3cncnc3)cc2C(F)(F)F)cc1C(=O)O.COC(=O)c1cc(Oc2ncc(CCl)cc2C(F)(F)F)ccc1N(C(=O)c1ccc(Cl)cn1)C(C)C.
What is the InChIKey of 2-[(5-chloropyridine-2-carbonyl)-propan-2-ylamino]-5-[[5-(pyrimidin-5-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;methyl 5-[[5-(chloromethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(5-chloropyridine-2-carbonyl)-propan-2-ylamino]benzoate?
The InChIKey is GHFKCZYTIFTXHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21ClF3N5O4.C24H20Cl2F3N3O4/c1-15(2)36(25(37)22-5-3-18(28)13-34-22)23-6-4-19(9-20(23)26(38)39)40-24-21(27(29,30)31)8-16(12-35-24)7-17-10-32-14-33-11-17;1-13(2)32(22(33)19-6-4-15(26)12-30-19)20-7-5-16(9-17(20)23(34)35-3)36-21-18(24(27,28)29)8-14(10-25)11-31-21/h3-6,8-15H,7H2,1-2H3,(H,38,39);4-9,11-13H,10H2,1-3H3.
What are the key properties of 2-[(5-chloropyridine-2-carbonyl)-propan-2-ylamino]-5-[[5-(pyrimidin-5-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;methyl 5-[[5-(chloromethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(5-chloropyridine-2-carbonyl)-propan-2-ylamino]benzoate?
2-[(5-chloropyridine-2-carbonyl)-propan-2-ylamino]-5-[[5-(pyrimidin-5-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;methyl 5-[[5-(chloromethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(5-chloropyridine-2-carbonyl)-propan-2-ylamino]benzoate has a molecular weight of 1114.28 g/mol, XLogP of 12.60, 15 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chloropyridine-2-carbonyl)-propan-2-ylamino]-5-[[5-(pyrimidin-5-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;methyl 5-[[5-(chloromethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(5-chloropyridine-2-carbonyl)-propan-2-ylamino]benzoate is sourced from PubChem (CID 158255399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).