2-[(5-chloropyridine-2-carbonyl)-(1,3-dimethoxypropan-2-yl)amino]-5-[[5-ethenyl-3-(trifluoromethyl)-2-pyridinyl]oxy]-4-fluorobenzoic acid

C26H22ClF4N3O6 — CID 58115745

IUPAC2-[(5-chloropyridine-2-carbonyl)-(1,3-dimethoxypropan-2-yl)amino]-5-[[5-ethenyl-3-(trifluoromethyl)-2-pyridinyl]oxy]-4-fluorobenzoic acid
SMILESC=Cc1cnc(Oc2cc(C(=O)O)c(N(C(=O)c3ccc(Cl)cn3)C(COC)COC)cc2F)c(C(F)(F)F)c1
InChIInChI=1S/C26H22ClF4N3O6/c1-4-14-7-18(26(29,30)31)23(33-10-14)40-22-8-17(25(36)37)21(9-19(22)28)34(16(12-38-2)13-39-3)24(35)20-6-5-15(27)11-32-20/h4-11,16H,1,12-13H2,2-3H3,(H,36,37)
InChIKeyAPDXYHJLNIAHEM-UHFFFAOYSA-N
MW583.92 g/mol
LogP5.73
Rot. Bonds11

About 2-[(5-chloropyridine-2-carbonyl)-(1,3-dimethoxypropan-2-yl)amino]-5-[[5-ethenyl-3-(trifluoromethyl)-2-pyridinyl]oxy]-4-fluorobenzoic acid

2-[(5-chloropyridine-2-carbonyl)-(1,3-dimethoxypropan-2-yl)amino]-5-[[5-ethenyl-3-(trifluoromethyl)-2-pyridinyl]oxy]-4-fluorobenzoic acid (PubChem CID 58115745) has the molecular formula C26H22ClF4N3O6 and a molecular weight of 583.92 g/mol. Its IUPAC name is 2-[(5-chloropyridine-2-carbonyl)-(1,3-dimethoxypropan-2-yl)amino]-5-[[5-ethenyl-3-(trifluoromethyl)-2-pyridinyl]oxy]-4-fluorobenzoic acid.

Molecular Properties

Compound Name2-[(5-chloropyridine-2-carbonyl)-(1,3-dimethoxypropan-2-yl)amino]-5-[[5-ethenyl-3-(trifluoromethyl)-2-pyridinyl]oxy]-4-fluorobenzoic acid
PubChem CID58115745
Molecular FormulaC26H22ClF4N3O6
Molecular Weight583.92 g/mol
Exact Mass583.11
IUPAC Name2-[(5-chloropyridine-2-carbonyl)-(1,3-dimethoxypropan-2-yl)amino]-5-[[5-ethenyl-3-(trifluoromethyl)-2-pyridinyl]oxy]-4-fluorobenzoic acid
SMILESC=Cc1cnc(Oc2cc(C(=O)O)c(N(C(=O)c3ccc(Cl)cn3)C(COC)COC)cc2F)c(C(F)(F)F)c1
InChIInChI=1S/C26H22ClF4N3O6/c1-4-14-7-18(26(29,30)31)23(33-10-14)40-22-8-17(25(36)37)21(9-19(22)28)34(16(12-38-2)13-39-3)24(35)20-6-5-15(27)11-32-20/h4-11,16H,1,12-13H2,2-3H3,(H,36,37)
InChIKeyAPDXYHJLNIAHEM-UHFFFAOYSA-N
XLogP5.73
TPSA111.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.92
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-chloropyridine-2-carbonyl)-(1,3-dimethoxypropan-2-yl)amino]-5-[[5-ethenyl-3-(trifluoromethyl)-2-pyridinyl]oxy]-4-fluorobenzoic acid?
The IUPAC name of 2-[(5-chloropyridine-2-carbonyl)-(1,3-dimethoxypropan-2-yl)amino]-5-[[5-ethenyl-3-(trifluoromethyl)-2-pyridinyl]oxy]-4-fluorobenzoic acid (CID 58115745) is 2-[(5-chloropyridine-2-carbonyl)-(1,3-dimethoxypropan-2-yl)amino]-5-[[5-ethenyl-3-(trifluoromethyl)-2-pyridinyl]oxy]-4-fluorobenzoic acid.
What is the SMILES notation for 2-[(5-chloropyridine-2-carbonyl)-(1,3-dimethoxypropan-2-yl)amino]-5-[[5-ethenyl-3-(trifluoromethyl)-2-pyridinyl]oxy]-4-fluorobenzoic acid?
The canonical SMILES for 2-[(5-chloropyridine-2-carbonyl)-(1,3-dimethoxypropan-2-yl)amino]-5-[[5-ethenyl-3-(trifluoromethyl)-2-pyridinyl]oxy]-4-fluorobenzoic acid is C=Cc1cnc(Oc2cc(C(=O)O)c(N(C(=O)c3ccc(Cl)cn3)C(COC)COC)cc2F)c(C(F)(F)F)c1.
What is the InChIKey of 2-[(5-chloropyridine-2-carbonyl)-(1,3-dimethoxypropan-2-yl)amino]-5-[[5-ethenyl-3-(trifluoromethyl)-2-pyridinyl]oxy]-4-fluorobenzoic acid?
The InChIKey is APDXYHJLNIAHEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClF4N3O6/c1-4-14-7-18(26(29,30)31)23(33-10-14)40-22-8-17(25(36)37)21(9-19(22)28)34(16(12-38-2)13-39-3)24(35)20-6-5-15(27)11-32-20/h4-11,16H,1,12-13H2,2-3H3,(H,36,37).
What are the key properties of 2-[(5-chloropyridine-2-carbonyl)-(1,3-dimethoxypropan-2-yl)amino]-5-[[5-ethenyl-3-(trifluoromethyl)-2-pyridinyl]oxy]-4-fluorobenzoic acid?
2-[(5-chloropyridine-2-carbonyl)-(1,3-dimethoxypropan-2-yl)amino]-5-[[5-ethenyl-3-(trifluoromethyl)-2-pyridinyl]oxy]-4-fluorobenzoic acid has a molecular weight of 583.92 g/mol, XLogP of 5.73, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chloropyridine-2-carbonyl)-(1,3-dimethoxypropan-2-yl)amino]-5-[[5-ethenyl-3-(trifluoromethyl)-2-pyridinyl]oxy]-4-fluorobenzoic acid is sourced from PubChem (CID 58115745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).