2-[(5-chloropyridine-2-carbonyl)-[(2S)-1-methoxypropan-2-yl]amino]-4-fluoro-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid

C26H21ClF4N6O5 — CID 58115886

IUPAC2-[(5-chloropyridine-2-carbonyl)-[(2S)-1-methoxypropan-2-yl]amino]-4-fluoro-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid
SMILESCOC[C@H](C)N(C(=O)c1ccc(Cl)cn1)c1cc(F)c(Oc2ncc(Cn3nccn3)cc2C(F)(F)F)cc1C(=O)O
InChIInChI=1S/C26H21ClF4N6O5/c1-14(13-41-2)37(24(38)20-4-3-16(27)11-32-20)21-9-19(28)22(8-17(21)25(39)40)42-23-18(26(29,30)31)7-15(10-33-23)12-36-34-5-6-35-36/h3-11,14H,12-13H2,1-2H3,(H,39,40)/t14-/m0/s1
InChIKeyHGANUOCRVNQIJW-AWEZNQCLSA-N
MW608.94 g/mol
LogP5.10
Rot. Bonds10

About 2-[(5-chloropyridine-2-carbonyl)-[(2S)-1-methoxypropan-2-yl]amino]-4-fluoro-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid

2-[(5-chloropyridine-2-carbonyl)-[(2S)-1-methoxypropan-2-yl]amino]-4-fluoro-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid (PubChem CID 58115886) has the molecular formula C26H21ClF4N6O5 and a molecular weight of 608.94 g/mol. Its IUPAC name is 2-[(5-chloropyridine-2-carbonyl)-[(2S)-1-methoxypropan-2-yl]amino]-4-fluoro-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]-4-fluoro-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid
PubChem CID58115886
Molecular FormulaC26H21ClF4N6O5
Molecular Weight608.94 g/mol
Exact Mass608.12
IUPAC Name2-[(5-chloropyridine-2-carbonyl)-[(2S)-1-methoxypropan-2-yl]amino]-4-fluoro-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid
SMILESCOC[C@H](C)N(C(=O)c1ccc(Cl)cn1)c1cc(F)c(Oc2ncc(Cn3nccn3)cc2C(F)(F)F)cc1C(=O)O
InChIInChI=1S/C26H21ClF4N6O5/c1-14(13-41-2)37(24(38)20-4-3-16(27)11-32-20)21-9-19(28)22(8-17(21)25(39)40)42-23-18(26(29,30)31)7-15(10-33-23)12-36-34-5-6-35-36/h3-11,14H,12-13H2,1-2H3,(H,39,40)/t14-/m0/s1
InChIKeyHGANUOCRVNQIJW-AWEZNQCLSA-N
XLogP5.10
TPSA132.56 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.94
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-[(5-chloropyridine-2-carbonyl)-[(2S)-1-methoxypropan-2-yl]amino]-4-fluoro-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]-4-fluoro-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]-4-fluoro-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid (CID 58115886) is 2-[(5-chloropyridine-2-carbonyl)-[(2S)-1-methoxypropan-2-yl]amino]-4-fluoro-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]-4-fluoro-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]-4-fluoro-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid is COC[C@H](C)N(C(=O)c1ccc(Cl)cn1)c1cc(F)c(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]-4-fluoro-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid?
The InChIKey is HGANUOCRVNQIJW-AWEZNQCLSA-N. The full InChI is InChI=1S/C26H21ClF4N6O5/c1-14(13-41-2)37(24(38)20-4-3-16(27)11-32-20)21-9-19(28)22(8-17(21)25(39)40)42-23-18(26(29,30)31)7-15(10-33-23)12-36-34-5-6-35-36/h3-11,14H,12-13H2,1-2H3,(H,39,40)/t14-/m0/s1.
What are the key properties of 2-[(5-chloropyridine-2-carbonyl)-[(2S)-1-methoxypropan-2-yl]amino]-4-fluoro-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid?
2-[(5-chloropyridine-2-carbonyl)-[(2S)-1-methoxypropan-2-yl]amino]-4-fluoro-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid has a molecular weight of 608.94 g/mol, XLogP of 5.10, 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]-4-fluoro-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid is sourced from PubChem (CID 58115886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).