2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-(2,2,2-trifluoroethyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C24H26ClF3N2O3 — CID 78118527

IUPAC2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-(2,2,2-trifluoroethyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1nc2c(c(C)c(C)n2CC(F)(F)F)c(-c2ccc(Cl)cc2)c1C(OC(C)(C)C)C(=O)O
InChIInChI=1S/C24H26ClF3N2O3/c1-12-14(3)30(11-24(26,27)28)21-17(12)19(15-7-9-16(25)10-8-15)18(13(2)29-21)20(22(31)32)33-23(4,5)6/h7-10,20H,11H2,1-6H3,(H,31,32)
InChIKeyMECAETZJAZWZQF-UHFFFAOYSA-N
MW482.93 g/mol
LogP6.79
Rot. Bonds5

About 2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-(2,2,2-trifluoroethyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-(2,2,2-trifluoroethyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 78118527) has the molecular formula C24H26ClF3N2O3 and a molecular weight of 482.93 g/mol. Its IUPAC name is 2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-(2,2,2-trifluoroethyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-(2,2,2-trifluoroethyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID78118527
Molecular FormulaC24H26ClF3N2O3
Molecular Weight482.93 g/mol
Exact Mass482.16
IUPAC Name2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-(2,2,2-trifluoroethyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1nc2c(c(C)c(C)n2CC(F)(F)F)c(-c2ccc(Cl)cc2)c1C(OC(C)(C)C)C(=O)O
InChIInChI=1S/C24H26ClF3N2O3/c1-12-14(3)30(11-24(26,27)28)21-17(12)19(15-7-9-16(25)10-8-15)18(13(2)29-21)20(22(31)32)33-23(4,5)6/h7-10,20H,11H2,1-6H3,(H,31,32)
InChIKeyMECAETZJAZWZQF-UHFFFAOYSA-N
XLogP6.79
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.93
LogP ≤ 56.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-(2,2,2-trifluoroethyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-(2,2,2-trifluoroethyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of 2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-(2,2,2-trifluoroethyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 78118527) is 2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-(2,2,2-trifluoroethyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for 2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-(2,2,2-trifluoroethyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for 2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-(2,2,2-trifluoroethyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1nc2c(c(C)c(C)n2CC(F)(F)F)c(-c2ccc(Cl)cc2)c1C(OC(C)(C)C)C(=O)O.
What is the InChIKey of 2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-(2,2,2-trifluoroethyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is MECAETZJAZWZQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClF3N2O3/c1-12-14(3)30(11-24(26,27)28)21-17(12)19(15-7-9-16(25)10-8-15)18(13(2)29-21)20(22(31)32)33-23(4,5)6/h7-10,20H,11H2,1-6H3,(H,31,32).
What are the key properties of 2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-(2,2,2-trifluoroethyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-(2,2,2-trifluoroethyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 482.93 g/mol, XLogP of 6.79, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-(2,2,2-trifluoroethyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 78118527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).