2-chloro-3-[6-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-8-(1,1,3-trifluoropropan-2-yloxy)isoquinolin-1-yl]oxy-4-fluorobenzoic acid

C31H25ClF4N4O6 — CID 175345899

About 2-chloro-3-[6-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-8-(1,1,3-trifluoropropan-2-yloxy)isoquinolin-1-yl]oxy-4-fluorobenzoic acid

2-chloro-3-[6-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-8-(1,1,3-trifluoropropan-2-yloxy)isoquinolin-1-yl]oxy-4-fluorobenzoic acid (PubChem CID 175345899) has the molecular formula C31H25ClF4N4O6 and a molecular weight of 661.01 g/mol. Its IUPAC name is 2-chloro-3-[6-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-8-(1,1,3-trifluoropropan-2-yloxy)isoquinolin-1-yl]oxy-4-fluorobenzoic acid.

Molecular Properties

• Compound Name: 2-chloro-3-[6-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-8-(1,1,3-trifluoropropan-2-yloxy)isoquinolin-1-yl]oxy-4-fluorobenzoic acid
• PubChem CID: 175345899
• Molecular Formula: C31H25ClF4N4O6
• Molecular Weight: 661.01 g/mol
• Exact Mass: 660.14
• IUPAC Name: 2-chloro-3-[6-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-8-(1,1,3-trifluoropropan-2-yloxy)isoquinolin-1-yl]oxy-4-fluorobenzoic acid
• SMILES: CCn1c(COCc2ccccc2)nn(-c2cc(OC(CF)C(F)F)c3c(Oc4c(F)ccc(C(=O)O)c4Cl)nccc3c2)c1=O
• InChI: InChI=1S/C31H25ClF4N4O6/c1-2-39-24(16-44-15-17-6-4-3-5-7-17)38-40(31(39)43)19-12-18-10-11-37-29(25(18)22(13-19)45-23(14-33)28(35)36)46-27-21(34)9-8-20(26(27)32)30(41)42/h3-13,23,28H,2,14-16H2,1H3,(H,41,42)
• InChIKey: ALZFHMWYLNHWKD-UHFFFAOYSA-N
• XLogP: 6.58
• TPSA: 117.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	661.01
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-[6-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-8-(1,1,3-trifluoropropan-2-yloxy)isoquinolin-1-yl]oxy-4-fluorobenzoic acid?

The IUPAC name of 2-chloro-3-[6-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-8-(1,1,3-trifluoropropan-2-yloxy)isoquinolin-1-yl]oxy-4-fluorobenzoic acid (CID 175345899) is 2-chloro-3-[6-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-8-(1,1,3-trifluoropropan-2-yloxy)isoquinolin-1-yl]oxy-4-fluorobenzoic acid.

What is the SMILES notation for 2-chloro-3-[6-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-8-(1,1,3-trifluoropropan-2-yloxy)isoquinolin-1-yl]oxy-4-fluorobenzoic acid?

The canonical SMILES for 2-chloro-3-[6-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-8-(1,1,3-trifluoropropan-2-yloxy)isoquinolin-1-yl]oxy-4-fluorobenzoic acid is CCn1c(COCc2ccccc2)nn(-c2cc(OC(CF)C(F)F)c3c(Oc4c(F)ccc(C(=O)O)c4Cl)nccc3c2)c1=O.

What is the InChIKey of 2-chloro-3-[6-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-8-(1,1,3-trifluoropropan-2-yloxy)isoquinolin-1-yl]oxy-4-fluorobenzoic acid?

The InChIKey is ALZFHMWYLNHWKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25ClF4N4O6/c1-2-39-24(16-44-15-17-6-4-3-5-7-17)38-40(31(39)43)19-12-18-10-11-37-29(25(18)22(13-19)45-23(14-33)28(35)36)46-27-21(34)9-8-20(26(27)32)30(41)42/h3-13,23,28H,2,14-16H2,1H3,(H,41,42).

What are the key properties of 2-chloro-3-[6-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-8-(1,1,3-trifluoropropan-2-yloxy)isoquinolin-1-yl]oxy-4-fluorobenzoic acid?

2-chloro-3-[6-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-8-(1,1,3-trifluoropropan-2-yloxy)isoquinolin-1-yl]oxy-4-fluorobenzoic acid has a molecular weight of 661.01 g/mol, XLogP of 6.58, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-3-[6-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-8-(1,1,3-trifluoropropan-2-yloxy)isoquinolin-1-yl]oxy-4-fluorobenzoic acid is sourced from PubChem (CID 175345899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).