2-[(5-chloropyridine-2-carbonyl)-[(2S)-1-methoxypropan-2-yl]amino]-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid

C26H22ClF3N6O5 — CID 58115789

IUPAC2-[(5-chloropyridine-2-carbonyl)-[(2S)-1-methoxypropan-2-yl]amino]-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid
SMILESCOC[C@H](C)N(C(=O)c1ccc(Cl)cn1)c1ccc(Oc2ncc(Cn3nccn3)cc2C(F)(F)F)cc1C(=O)O
InChIInChI=1S/C26H22ClF3N6O5/c1-15(14-40-2)36(24(37)21-5-3-17(27)12-31-21)22-6-4-18(10-19(22)25(38)39)41-23-20(26(28,29)30)9-16(11-32-23)13-35-33-7-8-34-35/h3-12,15H,13-14H2,1-2H3,(H,38,39)/t15-/m0/s1
InChIKeyXUYQWOQYRNSAHY-HNNXBMFYSA-N
MW590.95 g/mol
LogP4.96
Rot. Bonds10

About 2-[(5-chloropyridine-2-carbonyl)-[(2S)-1-methoxypropan-2-yl]amino]-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid

2-[(5-chloropyridine-2-carbonyl)-[(2S)-1-methoxypropan-2-yl]amino]-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid (PubChem CID 58115789) has the molecular formula C26H22ClF3N6O5 and a molecular weight of 590.95 g/mol. Its IUPAC name is 2-[(5-chloropyridine-2-carbonyl)-[(2S)-1-methoxypropan-2-yl]amino]-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid.

Molecular Properties

Compound Name2-[(5-chloropyridine-2-carbonyl)-[(2S)-1-methoxypropan-2-yl]amino]-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid
PubChem CID58115789
Molecular FormulaC26H22ClF3N6O5
Molecular Weight590.95 g/mol
Exact Mass590.13
IUPAC Name2-[(5-chloropyridine-2-carbonyl)-[(2S)-1-methoxypropan-2-yl]amino]-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid
SMILESCOC[C@H](C)N(C(=O)c1ccc(Cl)cn1)c1ccc(Oc2ncc(Cn3nccn3)cc2C(F)(F)F)cc1C(=O)O
InChIInChI=1S/C26H22ClF3N6O5/c1-15(14-40-2)36(24(37)21-5-3-17(27)12-31-21)22-6-4-18(10-19(22)25(38)39)41-23-20(26(28,29)30)9-16(11-32-23)13-35-33-7-8-34-35/h3-12,15H,13-14H2,1-2H3,(H,38,39)/t15-/m0/s1
InChIKeyXUYQWOQYRNSAHY-HNNXBMFYSA-N
XLogP4.96
TPSA132.56 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.95
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-[(5-chloropyridine-2-carbonyl)-[(2S)-1-methoxypropan-2-yl]amino]-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-chloropyridine-2-carbonyl)-[(2S)-1-methoxypropan-2-yl]amino]-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid?
The IUPAC name of 2-[(5-chloropyridine-2-carbonyl)-[(2S)-1-methoxypropan-2-yl]amino]-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid (CID 58115789) is 2-[(5-chloropyridine-2-carbonyl)-[(2S)-1-methoxypropan-2-yl]amino]-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid.
What is the SMILES notation for 2-[(5-chloropyridine-2-carbonyl)-[(2S)-1-methoxypropan-2-yl]amino]-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid?
The canonical SMILES for 2-[(5-chloropyridine-2-carbonyl)-[(2S)-1-methoxypropan-2-yl]amino]-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid is COC[C@H](C)N(C(=O)c1ccc(Cl)cn1)c1ccc(Oc2ncc(Cn3nccn3)cc2C(F)(F)F)cc1C(=O)O.
What is the InChIKey of 2-[(5-chloropyridine-2-carbonyl)-[(2S)-1-methoxypropan-2-yl]amino]-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid?
The InChIKey is XUYQWOQYRNSAHY-HNNXBMFYSA-N. The full InChI is InChI=1S/C26H22ClF3N6O5/c1-15(14-40-2)36(24(37)21-5-3-17(27)12-31-21)22-6-4-18(10-19(22)25(38)39)41-23-20(26(28,29)30)9-16(11-32-23)13-35-33-7-8-34-35/h3-12,15H,13-14H2,1-2H3,(H,38,39)/t15-/m0/s1.
What are the key properties of 2-[(5-chloropyridine-2-carbonyl)-[(2S)-1-methoxypropan-2-yl]amino]-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid?
2-[(5-chloropyridine-2-carbonyl)-[(2S)-1-methoxypropan-2-yl]amino]-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid has a molecular weight of 590.95 g/mol, XLogP of 4.96, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chloropyridine-2-carbonyl)-[(2S)-1-methoxypropan-2-yl]amino]-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid is sourced from PubChem (CID 58115789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).