methyl 2-[(5-chloropyridine-2-carbonyl)-propan-2-ylamino]-4-fluoro-5-[[5-(hydroxymethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate

C24H20ClF4N3O5 — CID 59418588

IUPACmethyl 2-[(5-chloropyridine-2-carbonyl)-propan-2-ylamino]-4-fluoro-5-[[5-(hydroxymethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate
SMILESCOC(=O)c1cc(Oc2ncc(CO)cc2C(F)(F)F)c(F)cc1N(C(=O)c1ccc(Cl)cn1)C(C)C
InChIInChI=1S/C24H20ClF4N3O5/c1-12(2)32(22(34)18-5-4-14(25)10-30-18)19-8-17(26)20(7-15(19)23(35)36-3)37-21-16(24(27,28)29)6-13(11-33)9-31-21/h4-10,12,33H,11H2,1-3H3
InChIKeyFYTIUVUZKDVKJA-UHFFFAOYSA-N
MW541.89 g/mol
LogP5.41
Rot. Bonds7

About methyl 2-[(5-chloropyridine-2-carbonyl)-propan-2-ylamino]-4-fluoro-5-[[5-(hydroxymethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate

methyl 2-[(5-chloropyridine-2-carbonyl)-propan-2-ylamino]-4-fluoro-5-[[5-(hydroxymethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate (PubChem CID 59418588) has the molecular formula C24H20ClF4N3O5 and a molecular weight of 541.89 g/mol. Its IUPAC name is methyl 2-[(5-chloropyridine-2-carbonyl)-propan-2-ylamino]-4-fluoro-5-[[5-(hydroxymethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate.

Molecular Properties

Compound Namemethyl 2-[(5-chloropyridine-2-carbonyl)-propan-2-ylamino]-4-fluoro-5-[[5-(hydroxymethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate
PubChem CID59418588
Molecular FormulaC24H20ClF4N3O5
Molecular Weight541.89 g/mol
Exact Mass541.10
IUPAC Namemethyl 2-[(5-chloropyridine-2-carbonyl)-propan-2-ylamino]-4-fluoro-5-[[5-(hydroxymethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate
SMILESCOC(=O)c1cc(Oc2ncc(CO)cc2C(F)(F)F)c(F)cc1N(C(=O)c1ccc(Cl)cn1)C(C)C
InChIInChI=1S/C24H20ClF4N3O5/c1-12(2)32(22(34)18-5-4-14(25)10-30-18)19-8-17(26)20(7-15(19)23(35)36-3)37-21-16(24(27,28)29)6-13(11-33)9-31-21/h4-10,12,33H,11H2,1-3H3
InChIKeyFYTIUVUZKDVKJA-UHFFFAOYSA-N
XLogP5.41
TPSA101.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.89
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(5-chloropyridine-2-carbonyl)-propan-2-ylamino]-4-fluoro-5-[[5-(hydroxymethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate?
The IUPAC name of methyl 2-[(5-chloropyridine-2-carbonyl)-propan-2-ylamino]-4-fluoro-5-[[5-(hydroxymethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate (CID 59418588) is methyl 2-[(5-chloropyridine-2-carbonyl)-propan-2-ylamino]-4-fluoro-5-[[5-(hydroxymethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate.
What is the SMILES notation for methyl 2-[(5-chloropyridine-2-carbonyl)-propan-2-ylamino]-4-fluoro-5-[[5-(hydroxymethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate?
The canonical SMILES for methyl 2-[(5-chloropyridine-2-carbonyl)-propan-2-ylamino]-4-fluoro-5-[[5-(hydroxymethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate is COC(=O)c1cc(Oc2ncc(CO)cc2C(F)(F)F)c(F)cc1N(C(=O)c1ccc(Cl)cn1)C(C)C.
What is the InChIKey of methyl 2-[(5-chloropyridine-2-carbonyl)-propan-2-ylamino]-4-fluoro-5-[[5-(hydroxymethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate?
The InChIKey is FYTIUVUZKDVKJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClF4N3O5/c1-12(2)32(22(34)18-5-4-14(25)10-30-18)19-8-17(26)20(7-15(19)23(35)36-3)37-21-16(24(27,28)29)6-13(11-33)9-31-21/h4-10,12,33H,11H2,1-3H3.
What are the key properties of methyl 2-[(5-chloropyridine-2-carbonyl)-propan-2-ylamino]-4-fluoro-5-[[5-(hydroxymethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate?
methyl 2-[(5-chloropyridine-2-carbonyl)-propan-2-ylamino]-4-fluoro-5-[[5-(hydroxymethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate has a molecular weight of 541.89 g/mol, XLogP of 5.41, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(5-chloropyridine-2-carbonyl)-propan-2-ylamino]-4-fluoro-5-[[5-(hydroxymethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate is sourced from PubChem (CID 59418588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).