2-[(5-bromopyridine-2-carbonyl)-(3,3-dimethylbutan-2-yl)amino]-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid

C25H23BrF3N3O4 — CID 42597884

IUPAC2-[(5-bromopyridine-2-carbonyl)-(3,3-dimethylbutan-2-yl)amino]-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid
SMILESCC(N(C(=O)c1ccc(Br)cn1)c1ccc(Oc2ncccc2C(F)(F)F)cc1C(=O)O)C(C)(C)C
InChIInChI=1S/C25H23BrF3N3O4/c1-14(24(2,3)4)32(22(33)19-9-7-15(26)13-31-19)20-10-8-16(12-17(20)23(34)35)36-21-18(25(27,28)29)6-5-11-30-21/h5-14H,1-4H3,(H,34,35)
InChIKeyFRVXZQHTLWUHMA-UHFFFAOYSA-N
MW566.37 g/mol
LogP6.83
Rot. Bonds6

About 2-[(5-bromopyridine-2-carbonyl)-(3,3-dimethylbutan-2-yl)amino]-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid

2-[(5-bromopyridine-2-carbonyl)-(3,3-dimethylbutan-2-yl)amino]-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid (PubChem CID 42597884) has the molecular formula C25H23BrF3N3O4 and a molecular weight of 566.37 g/mol. Its IUPAC name is 2-[(5-bromopyridine-2-carbonyl)-(3,3-dimethylbutan-2-yl)amino]-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid.

Molecular Properties

Compound Name2-[(5-bromopyridine-2-carbonyl)-(3,3-dimethylbutan-2-yl)amino]-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid
PubChem CID42597884
Molecular FormulaC25H23BrF3N3O4
Molecular Weight566.37 g/mol
Exact Mass565.08
IUPAC Name2-[(5-bromopyridine-2-carbonyl)-(3,3-dimethylbutan-2-yl)amino]-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid
SMILESCC(N(C(=O)c1ccc(Br)cn1)c1ccc(Oc2ncccc2C(F)(F)F)cc1C(=O)O)C(C)(C)C
InChIInChI=1S/C25H23BrF3N3O4/c1-14(24(2,3)4)32(22(33)19-9-7-15(26)13-31-19)20-10-8-16(12-17(20)23(34)35)36-21-18(25(27,28)29)6-5-11-30-21/h5-14H,1-4H3,(H,34,35)
InChIKeyFRVXZQHTLWUHMA-UHFFFAOYSA-N
XLogP6.83
TPSA92.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.37
LogP ≤ 56.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromopyridine-2-carbonyl)-(3,3-dimethylbutan-2-yl)amino]-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid?
The IUPAC name of 2-[(5-bromopyridine-2-carbonyl)-(3,3-dimethylbutan-2-yl)amino]-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid (CID 42597884) is 2-[(5-bromopyridine-2-carbonyl)-(3,3-dimethylbutan-2-yl)amino]-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid.
What is the SMILES notation for 2-[(5-bromopyridine-2-carbonyl)-(3,3-dimethylbutan-2-yl)amino]-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid?
The canonical SMILES for 2-[(5-bromopyridine-2-carbonyl)-(3,3-dimethylbutan-2-yl)amino]-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid is CC(N(C(=O)c1ccc(Br)cn1)c1ccc(Oc2ncccc2C(F)(F)F)cc1C(=O)O)C(C)(C)C.
What is the InChIKey of 2-[(5-bromopyridine-2-carbonyl)-(3,3-dimethylbutan-2-yl)amino]-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid?
The InChIKey is FRVXZQHTLWUHMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23BrF3N3O4/c1-14(24(2,3)4)32(22(33)19-9-7-15(26)13-31-19)20-10-8-16(12-17(20)23(34)35)36-21-18(25(27,28)29)6-5-11-30-21/h5-14H,1-4H3,(H,34,35).
What are the key properties of 2-[(5-bromopyridine-2-carbonyl)-(3,3-dimethylbutan-2-yl)amino]-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid?
2-[(5-bromopyridine-2-carbonyl)-(3,3-dimethylbutan-2-yl)amino]-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid has a molecular weight of 566.37 g/mol, XLogP of 6.83, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromopyridine-2-carbonyl)-(3,3-dimethylbutan-2-yl)amino]-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid is sourced from PubChem (CID 42597884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).