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

C35H37F3N4O5 — CID 146819107

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

2-[(4-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-[[5-(pyrrolo[2,3-b]pyridin-1-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid (PubChem CID 146819107) has the molecular formula C35H37F3N4O5 and a molecular weight of 650.70 g/mol. Its IUPAC name is 2-[(4-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-[[5-(pyrrolo[2,3-b]pyridin-1-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid.

Molecular Properties

• Compound Name: 2-[(4-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-[[5-(pyrrolo[2,3-b]pyridin-1-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid
• PubChem CID: 146819107
• Molecular Formula: C35H37F3N4O5
• Molecular Weight: 650.70 g/mol
• Exact Mass: 650.27
• IUPAC Name: 2-[(4-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-[[5-(pyrrolo[2,3-b]pyridin-1-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid
• SMILES: CC1CCC(C(=O)N(c2ccc(Oc3ncc(Cn4ccc5cccnc54)cc3C(F)(F)F)cc2C(=O)O)C2CCC(O)CC2)CC1
• InChI: InChI=1S/C35H37F3N4O5/c1-21-4-6-24(7-5-21)33(44)42(25-8-10-26(43)11-9-25)30-13-12-27(18-28(30)34(45)46)47-32-29(35(36,37)38)17-22(19-40-32)20-41-16-14-23-3-2-15-39-31(23)41/h2-3,12-19,21,24-26,43H,4-11,20H2,1H3,(H,45,46)
• InChIKey: SBRKFJJTAJPNGF-UHFFFAOYSA-N
• XLogP: 7.45
• TPSA: 117.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.70
LogP ≤ 5	7.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-[(4-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-[[5-(pyrrolo[2,3-b]pyridin-1-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid (CID 146819107) is 2-[(4-hydroxycyclohexyl)-(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 2-[(4-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-[[5-(pyrrolo[2,3-b]pyridin-1-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid?

The canonical SMILES for 2-[(4-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-[[5-(pyrrolo[2,3-b]pyridin-1-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid is CC1CCC(C(=O)N(c2ccc(Oc3ncc(Cn4ccc5cccnc54)cc3C(F)(F)F)cc2C(=O)O)C2CCC(O)CC2)CC1.

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

The InChIKey is SBRKFJJTAJPNGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37F3N4O5/c1-21-4-6-24(7-5-21)33(44)42(25-8-10-26(43)11-9-25)30-13-12-27(18-28(30)34(45)46)47-32-29(35(36,37)38)17-22(19-40-32)20-41-16-14-23-3-2-15-39-31(23)41/h2-3,12-19,21,24-26,43H,4-11,20H2,1H3,(H,45,46).

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

2-[(4-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-[[5-(pyrrolo[2,3-b]pyridin-1-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid has a molecular weight of 650.70 g/mol, XLogP of 7.45, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-[[5-(pyrrolo[2,3-b]pyridin-1-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid is sourced from PubChem (CID 146819107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).