4-[[4-chloro-2-[3-[[1,3]dioxolo[4,5-b]pyridin-6-yl(methyl)carbamoyl]phenyl]-5-(trifluoromethyl)pyrazol-3-yl]methoxy]benzoic acid

C26H18ClF3N4O6 — CID 135330927

About 4-[[4-chloro-2-[3-[[1,3]dioxolo[4,5-b]pyridin-6-yl(methyl)carbamoyl]phenyl]-5-(trifluoromethyl)pyrazol-3-yl]methoxy]benzoic acid

4-[[4-chloro-2-[3-[[1,3]dioxolo[4,5-b]pyridin-6-yl(methyl)carbamoyl]phenyl]-5-(trifluoromethyl)pyrazol-3-yl]methoxy]benzoic acid (PubChem CID 135330927) has the molecular formula C26H18ClF3N4O6 and a molecular weight of 574.90 g/mol. Its IUPAC name is 4-[[4-chloro-2-[3-[[1,3]dioxolo[4,5-b]pyridin-6-yl(methyl)carbamoyl]phenyl]-5-(trifluoromethyl)pyrazol-3-yl]methoxy]benzoic acid.

Molecular Properties

• Compound Name: 4-[[4-chloro-2-[3-[[1,3]dioxolo[4,5-b]pyridin-6-yl(methyl)carbamoyl]phenyl]-5-(trifluoromethyl)pyrazol-3-yl]methoxy]benzoic acid
• PubChem CID: 135330927
• Molecular Formula: C26H18ClF3N4O6
• Molecular Weight: 574.90 g/mol
• Exact Mass: 574.09
• IUPAC Name: 4-[[4-chloro-2-[3-[[1,3]dioxolo[4,5-b]pyridin-6-yl(methyl)carbamoyl]phenyl]-5-(trifluoromethyl)pyrazol-3-yl]methoxy]benzoic acid
• SMILES: CN(C(=O)c1cccc(-n2nc(C(F)(F)F)c(Cl)c2COc2ccc(C(=O)O)cc2)c1)c1cnc2c(c1)OCO2
• InChI: InChI=1S/C26H18ClF3N4O6/c1-33(17-10-20-23(31-11-17)40-13-39-20)24(35)15-3-2-4-16(9-15)34-19(21(27)22(32-34)26(28,29)30)12-38-18-7-5-14(6-8-18)25(36)37/h2-11H,12-13H2,1H3,(H,36,37)
• InChIKey: XZZSNRPUSSRRLI-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 116.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.90
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[[4-chloro-2-[3-[[1,3]dioxolo[4,5-b]pyridin-6-yl(methyl)carbamoyl]phenyl]-5-(trifluoromethyl)pyrazol-3-yl]methoxy]benzoic acid?

The IUPAC name of 4-[[4-chloro-2-[3-[[1,3]dioxolo[4,5-b]pyridin-6-yl(methyl)carbamoyl]phenyl]-5-(trifluoromethyl)pyrazol-3-yl]methoxy]benzoic acid (CID 135330927) is 4-[[4-chloro-2-[3-[[1,3]dioxolo[4,5-b]pyridin-6-yl(methyl)carbamoyl]phenyl]-5-(trifluoromethyl)pyrazol-3-yl]methoxy]benzoic acid.

What is the SMILES notation for 4-[[4-chloro-2-[3-[[1,3]dioxolo[4,5-b]pyridin-6-yl(methyl)carbamoyl]phenyl]-5-(trifluoromethyl)pyrazol-3-yl]methoxy]benzoic acid?

The canonical SMILES for 4-[[4-chloro-2-[3-[[1,3]dioxolo[4,5-b]pyridin-6-yl(methyl)carbamoyl]phenyl]-5-(trifluoromethyl)pyrazol-3-yl]methoxy]benzoic acid is CN(C(=O)c1cccc(-n2nc(C(F)(F)F)c(Cl)c2COc2ccc(C(=O)O)cc2)c1)c1cnc2c(c1)OCO2.

What is the InChIKey of 4-[[4-chloro-2-[3-[[1,3]dioxolo[4,5-b]pyridin-6-yl(methyl)carbamoyl]phenyl]-5-(trifluoromethyl)pyrazol-3-yl]methoxy]benzoic acid?

The InChIKey is XZZSNRPUSSRRLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18ClF3N4O6/c1-33(17-10-20-23(31-11-17)40-13-39-20)24(35)15-3-2-4-16(9-15)34-19(21(27)22(32-34)26(28,29)30)12-38-18-7-5-14(6-8-18)25(36)37/h2-11H,12-13H2,1H3,(H,36,37).

What are the key properties of 4-[[4-chloro-2-[3-[[1,3]dioxolo[4,5-b]pyridin-6-yl(methyl)carbamoyl]phenyl]-5-(trifluoromethyl)pyrazol-3-yl]methoxy]benzoic acid?

4-[[4-chloro-2-[3-[[1,3]dioxolo[4,5-b]pyridin-6-yl(methyl)carbamoyl]phenyl]-5-(trifluoromethyl)pyrazol-3-yl]methoxy]benzoic acid has a molecular weight of 574.90 g/mol, XLogP of 5.22, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-chloro-2-[3-[[1,3]dioxolo[4,5-b]pyridin-6-yl(methyl)carbamoyl]phenyl]-5-(trifluoromethyl)pyrazol-3-yl]methoxy]benzoic acid is sourced from PubChem (CID 135330927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).