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

C23H24ClF3N2O3 — CID 90374010

IUPAC(2S)-2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1nc2c(c(C)c(C)n2C(F)(F)F)c(-c2ccc(Cl)cc2)c1[C@H](OC(C)(C)C)C(=O)O
InChIInChI=1S/C23H24ClF3N2O3/c1-11-13(3)29(23(25,26)27)20-16(11)18(14-7-9-15(24)10-8-14)17(12(2)28-20)19(21(30)31)32-22(4,5)6/h7-10,19H,1-6H3,(H,30,31)/t19-/m0/s1
InChIKeyWNOQUBZVOQZOLG-IBGZPJMESA-N
MW468.90 g/mol
LogP6.70
Rot. Bonds4

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

(2S)-2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 90374010) has the molecular formula C23H24ClF3N2O3 and a molecular weight of 468.90 g/mol. Its IUPAC name is (2S)-2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name(2S)-2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID90374010
Molecular FormulaC23H24ClF3N2O3
Molecular Weight468.90 g/mol
Exact Mass468.14
IUPAC Name(2S)-2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1nc2c(c(C)c(C)n2C(F)(F)F)c(-c2ccc(Cl)cc2)c1[C@H](OC(C)(C)C)C(=O)O
InChIInChI=1S/C23H24ClF3N2O3/c1-11-13(3)29(23(25,26)27)20-16(11)18(14-7-9-15(24)10-8-14)17(12(2)28-20)19(21(30)31)32-22(4,5)6/h7-10,19H,1-6H3,(H,30,31)/t19-/m0/s1
InChIKeyWNOQUBZVOQZOLG-IBGZPJMESA-N
XLogP6.70
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.90
LogP ≤ 56.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-(trifluoromethyl)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 (2S)-2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of (2S)-2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 90374010) is (2S)-2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for (2S)-2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for (2S)-2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1nc2c(c(C)c(C)n2C(F)(F)F)c(-c2ccc(Cl)cc2)c1[C@H](OC(C)(C)C)C(=O)O.
What is the InChIKey of (2S)-2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is WNOQUBZVOQZOLG-IBGZPJMESA-N. The full InChI is InChI=1S/C23H24ClF3N2O3/c1-11-13(3)29(23(25,26)27)20-16(11)18(14-7-9-15(24)10-8-14)17(12(2)28-20)19(21(30)31)32-22(4,5)6/h7-10,19H,1-6H3,(H,30,31)/t19-/m0/s1.
What are the key properties of (2S)-2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
(2S)-2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 468.90 g/mol, XLogP of 6.70, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 90374010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).