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

C24H28ClFN2O3 — CID 71576450

IUPAC(2S)-2-[4-(4-chlorophenyl)-1-(2-fluoroethyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1nc2c(c(C)c(C)n2CCF)c(-c2ccc(Cl)cc2)c1[C@H](OC(C)(C)C)C(=O)O
InChIInChI=1S/C24H28ClFN2O3/c1-13-15(3)28(12-11-26)22-18(13)20(16-7-9-17(25)10-8-16)19(14(2)27-22)21(23(29)30)31-24(4,5)6/h7-10,21H,11-12H2,1-6H3,(H,29,30)/t21-/m0/s1
InChIKeyVWXMUDMPBHKDBT-NRFANRHFSA-N
MW446.95 g/mol
LogP6.19
Rot. Bonds6

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

(2S)-2-[4-(4-chlorophenyl)-1-(2-fluoroethyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 71576450) has the molecular formula C24H28ClFN2O3 and a molecular weight of 446.95 g/mol. Its IUPAC name is (2S)-2-[4-(4-chlorophenyl)-1-(2-fluoroethyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name(2S)-2-[4-(4-chlorophenyl)-1-(2-fluoroethyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID71576450
Molecular FormulaC24H28ClFN2O3
Molecular Weight446.95 g/mol
Exact Mass446.18
IUPAC Name(2S)-2-[4-(4-chlorophenyl)-1-(2-fluoroethyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1nc2c(c(C)c(C)n2CCF)c(-c2ccc(Cl)cc2)c1[C@H](OC(C)(C)C)C(=O)O
InChIInChI=1S/C24H28ClFN2O3/c1-13-15(3)28(12-11-26)22-18(13)20(16-7-9-17(25)10-8-16)19(14(2)27-22)21(23(29)30)31-24(4,5)6/h7-10,21H,11-12H2,1-6H3,(H,29,30)/t21-/m0/s1
InChIKeyVWXMUDMPBHKDBT-NRFANRHFSA-N
XLogP6.19
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.95
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[4-(4-chlorophenyl)-1-(2-fluoroethyl)-2,3,6-trimethylpyrrolo[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)-1-(2-fluoroethyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of (2S)-2-[4-(4-chlorophenyl)-1-(2-fluoroethyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 71576450) is (2S)-2-[4-(4-chlorophenyl)-1-(2-fluoroethyl)-2,3,6-trimethylpyrrolo[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)-1-(2-fluoroethyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for (2S)-2-[4-(4-chlorophenyl)-1-(2-fluoroethyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1nc2c(c(C)c(C)n2CCF)c(-c2ccc(Cl)cc2)c1[C@H](OC(C)(C)C)C(=O)O.
What is the InChIKey of (2S)-2-[4-(4-chlorophenyl)-1-(2-fluoroethyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is VWXMUDMPBHKDBT-NRFANRHFSA-N. The full InChI is InChI=1S/C24H28ClFN2O3/c1-13-15(3)28(12-11-26)22-18(13)20(16-7-9-17(25)10-8-16)19(14(2)27-22)21(23(29)30)31-24(4,5)6/h7-10,21H,11-12H2,1-6H3,(H,29,30)/t21-/m0/s1.
What are the key properties of (2S)-2-[4-(4-chlorophenyl)-1-(2-fluoroethyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
(2S)-2-[4-(4-chlorophenyl)-1-(2-fluoroethyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 446.95 g/mol, XLogP of 6.19, 6 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)-1-(2-fluoroethyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 71576450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).