4-fluoro-2-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-[[5-(pyrrolo[2,3-b]pyridin-1-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid

C36H38F4N4O5 — CID 58115781

About 4-fluoro-2-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-[[5-(pyrrolo[2,3-b]pyridin-1-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid

4-fluoro-2-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-[[5-(pyrrolo[2,3-b]pyridin-1-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid (PubChem CID 58115781) has the molecular formula C36H38F4N4O5 and a molecular weight of 682.72 g/mol. Its IUPAC name is 4-fluoro-2-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-[[5-(pyrrolo[2,3-b]pyridin-1-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid.

Molecular Properties

• Compound Name: 4-fluoro-2-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-[[5-(pyrrolo[2,3-b]pyridin-1-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid
• PubChem CID: 58115781
• Molecular Formula: C36H38F4N4O5
• Molecular Weight: 682.72 g/mol
• Exact Mass: 682.28
• IUPAC Name: 4-fluoro-2-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-[[5-(pyrrolo[2,3-b]pyridin-1-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid
• SMILES: COC1CCC(N(C(=O)C2CCC(C)CC2)c2cc(F)c(Oc3ncc(Cn4ccc5cccnc54)cc3C(F)(F)F)cc2C(=O)O)CC1
• InChI: InChI=1S/C36H38F4N4O5/c1-21-5-7-24(8-6-21)34(45)44(25-9-11-26(48-2)12-10-25)30-18-29(37)31(17-27(30)35(46)47)49-33-28(36(38,39)40)16-22(19-42-33)20-43-15-13-23-4-3-14-41-32(23)43/h3-4,13-19,21,24-26H,5-12,20H2,1-2H3,(H,46,47)
• InChIKey: VCPQVUGZZHPEJX-UHFFFAOYSA-N
• XLogP: 8.24
• TPSA: 106.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.72
LogP ≤ 5	8.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-[[5-(pyrrolo[2,3-b]pyridin-1-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid?

The IUPAC name of 4-fluoro-2-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-[[5-(pyrrolo[2,3-b]pyridin-1-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid (CID 58115781) is 4-fluoro-2-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-[[5-(pyrrolo[2,3-b]pyridin-1-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid.

What is the SMILES notation for 4-fluoro-2-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-[[5-(pyrrolo[2,3-b]pyridin-1-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid?

The canonical SMILES for 4-fluoro-2-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-[[5-(pyrrolo[2,3-b]pyridin-1-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid is COC1CCC(N(C(=O)C2CCC(C)CC2)c2cc(F)c(Oc3ncc(Cn4ccc5cccnc54)cc3C(F)(F)F)cc2C(=O)O)CC1.

What is the InChIKey of 4-fluoro-2-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-[[5-(pyrrolo[2,3-b]pyridin-1-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid?

The InChIKey is VCPQVUGZZHPEJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38F4N4O5/c1-21-5-7-24(8-6-21)34(45)44(25-9-11-26(48-2)12-10-25)30-18-29(37)31(17-27(30)35(46)47)49-33-28(36(38,39)40)16-22(19-42-33)20-43-15-13-23-4-3-14-41-32(23)43/h3-4,13-19,21,24-26H,5-12,20H2,1-2H3,(H,46,47).

What are the key properties of 4-fluoro-2-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-[[5-(pyrrolo[2,3-b]pyridin-1-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid?

4-fluoro-2-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-[[5-(pyrrolo[2,3-b]pyridin-1-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid has a molecular weight of 682.72 g/mol, XLogP of 8.24, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-fluoro-2-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-[[5-(pyrrolo[2,3-b]pyridin-1-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid is sourced from PubChem (CID 58115781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).