(2S)-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 71576501

IUPAC(2S)-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
SMILESCc1nc2c(c(C)c(C)n2CC(F)(F)F)c(-c2ccc(Cl)cc2)c1[C@H](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)/t20-/m0/s1
InChIKeyMECAETZJAZWZQF-FQEVSTJZSA-N
MW482.93 g/mol
LogP6.79
Rot. Bonds5

About (2S)-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

(2S)-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 71576501) has the molecular formula C24H26ClF3N2O3 and a molecular weight of 482.93 g/mol. Its IUPAC name is (2S)-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 Name(2S)-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 CID71576501
Molecular FormulaC24H26ClF3N2O3
Molecular Weight482.93 g/mol
Exact Mass482.16
IUPAC Name(2S)-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
SMILESCc1nc2c(c(C)c(C)n2CC(F)(F)F)c(-c2ccc(Cl)cc2)c1[C@H](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)/t20-/m0/s1
InChIKeyMECAETZJAZWZQF-FQEVSTJZSA-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 (2S)-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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Related Compounds

CID 142435949
CID 142435949
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CID 68295463
CID 68295463
CID 71208953
CID 71208953
CID 71208980
CID 71208980
CID 71209010
CID 71209010
CID 71209012
CID 71209012
CID 71209036
CID 71209036
CID 71209074
CID 71209074
CID 71209116
CID 71209116
CID 71209118
CID 71209118
CID 71209144
CID 71209144

Frequently Asked Questions

What is the IUPAC name of (2S)-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 (2S)-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 71576501) is (2S)-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 (2S)-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 (2S)-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)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-(2,2,2-trifluoroethyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is MECAETZJAZWZQF-FQEVSTJZSA-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)/t20-/m0/s1.
What are the key properties of (2S)-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?
(2S)-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 (2S)-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 71576501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).