2-[(5-chloropyridine-2-carbonyl)-(1,3-dimethoxypropan-2-yl)amino]-4-fluoro-5-[[5-[2-(triazol-2-yl)ethyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid

C28H25ClF4N6O6 — CID 58115787

IUPAC2-[(5-chloropyridine-2-carbonyl)-(1,3-dimethoxypropan-2-yl)amino]-4-fluoro-5-[[5-[2-(triazol-2-yl)ethyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid
SMILESCOCC(COC)N(C(=O)c1ccc(Cl)cn1)c1cc(F)c(Oc2ncc(CCn3nccn3)cc2C(F)(F)F)cc1C(=O)O
InChIInChI=1S/C28H25ClF4N6O6/c1-43-14-18(15-44-2)39(26(40)22-4-3-17(29)13-34-22)23-11-21(30)24(10-19(23)27(41)42)45-25-20(28(31,32)33)9-16(12-35-25)5-8-38-36-6-7-37-38/h3-4,6-7,9-13,18H,5,8,14-15H2,1-2H3,(H,41,42)
InChIKeyJEUZQNMVZWSTPR-UHFFFAOYSA-N
MW652.99 g/mol
LogP4.92
Rot. Bonds13

About 2-[(5-chloropyridine-2-carbonyl)-(1,3-dimethoxypropan-2-yl)amino]-4-fluoro-5-[[5-[2-(triazol-2-yl)ethyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid

2-[(5-chloropyridine-2-carbonyl)-(1,3-dimethoxypropan-2-yl)amino]-4-fluoro-5-[[5-[2-(triazol-2-yl)ethyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid (PubChem CID 58115787) has the molecular formula C28H25ClF4N6O6 and a molecular weight of 652.99 g/mol. Its IUPAC name is 2-[(5-chloropyridine-2-carbonyl)-(1,3-dimethoxypropan-2-yl)amino]-4-fluoro-5-[[5-[2-(triazol-2-yl)ethyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid.

Molecular Properties

Compound Name2-[(5-chloropyridine-2-carbonyl)-(1,3-dimethoxypropan-2-yl)amino]-4-fluoro-5-[[5-[2-(triazol-2-yl)ethyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid
PubChem CID58115787
Molecular FormulaC28H25ClF4N6O6
Molecular Weight652.99 g/mol
Exact Mass652.15
IUPAC Name2-[(5-chloropyridine-2-carbonyl)-(1,3-dimethoxypropan-2-yl)amino]-4-fluoro-5-[[5-[2-(triazol-2-yl)ethyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid
SMILESCOCC(COC)N(C(=O)c1ccc(Cl)cn1)c1cc(F)c(Oc2ncc(CCn3nccn3)cc2C(F)(F)F)cc1C(=O)O
InChIInChI=1S/C28H25ClF4N6O6/c1-43-14-18(15-44-2)39(26(40)22-4-3-17(29)13-34-22)23-11-21(30)24(10-19(23)27(41)42)45-25-20(28(31,32)33)9-16(12-35-25)5-8-38-36-6-7-37-38/h3-4,6-7,9-13,18H,5,8,14-15H2,1-2H3,(H,41,42)
InChIKeyJEUZQNMVZWSTPR-UHFFFAOYSA-N
XLogP4.92
TPSA141.79 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500652.99
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 2-[(5-chloropyridine-2-carbonyl)-(1,3-dimethoxypropan-2-yl)amino]-4-fluoro-5-[[5-[2-(triazol-2-yl)ethyl]-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)-(1,3-dimethoxypropan-2-yl)amino]-4-fluoro-5-[[5-[2-(triazol-2-yl)ethyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid?
The IUPAC name of 2-[(5-chloropyridine-2-carbonyl)-(1,3-dimethoxypropan-2-yl)amino]-4-fluoro-5-[[5-[2-(triazol-2-yl)ethyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid (CID 58115787) is 2-[(5-chloropyridine-2-carbonyl)-(1,3-dimethoxypropan-2-yl)amino]-4-fluoro-5-[[5-[2-(triazol-2-yl)ethyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid.
What is the SMILES notation for 2-[(5-chloropyridine-2-carbonyl)-(1,3-dimethoxypropan-2-yl)amino]-4-fluoro-5-[[5-[2-(triazol-2-yl)ethyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid?
The canonical SMILES for 2-[(5-chloropyridine-2-carbonyl)-(1,3-dimethoxypropan-2-yl)amino]-4-fluoro-5-[[5-[2-(triazol-2-yl)ethyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid is COCC(COC)N(C(=O)c1ccc(Cl)cn1)c1cc(F)c(Oc2ncc(CCn3nccn3)cc2C(F)(F)F)cc1C(=O)O.
What is the InChIKey of 2-[(5-chloropyridine-2-carbonyl)-(1,3-dimethoxypropan-2-yl)amino]-4-fluoro-5-[[5-[2-(triazol-2-yl)ethyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid?
The InChIKey is JEUZQNMVZWSTPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25ClF4N6O6/c1-43-14-18(15-44-2)39(26(40)22-4-3-17(29)13-34-22)23-11-21(30)24(10-19(23)27(41)42)45-25-20(28(31,32)33)9-16(12-35-25)5-8-38-36-6-7-37-38/h3-4,6-7,9-13,18H,5,8,14-15H2,1-2H3,(H,41,42).
What are the key properties of 2-[(5-chloropyridine-2-carbonyl)-(1,3-dimethoxypropan-2-yl)amino]-4-fluoro-5-[[5-[2-(triazol-2-yl)ethyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid?
2-[(5-chloropyridine-2-carbonyl)-(1,3-dimethoxypropan-2-yl)amino]-4-fluoro-5-[[5-[2-(triazol-2-yl)ethyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid has a molecular weight of 652.99 g/mol, XLogP of 4.92, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chloropyridine-2-carbonyl)-(1,3-dimethoxypropan-2-yl)amino]-4-fluoro-5-[[5-[2-(triazol-2-yl)ethyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid is sourced from PubChem (CID 58115787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).