(2S)-2-[1-[(1R)-1-(4-fluorophenyl)ethyl]-6-methyl-4-(4-methylphenyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C29H31FN2O3 — CID 71208953

IUPAC(2S)-2-[1-[(1R)-1-(4-fluorophenyl)ethyl]-6-methyl-4-(4-methylphenyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1ccc(-c2c([C@H](OC(C)(C)C)C(=O)O)c(C)nc3c2ccn3[C@H](C)c2ccc(F)cc2)cc1
InChIInChI=1S/C29H31FN2O3/c1-17-7-9-21(10-8-17)25-23-15-16-32(19(3)20-11-13-22(30)14-12-20)27(23)31-18(2)24(25)26(28(33)34)35-29(4,5)6/h7-16,19,26H,1-6H3,(H,33,34)/t19-,26+/m1/s1
InChIKeyFIUUYMOZRBRNIH-BCHFMIIMSA-N
MW474.58 g/mol
LogP7.01
Rot. Bonds6

About (2S)-2-[1-[(1R)-1-(4-fluorophenyl)ethyl]-6-methyl-4-(4-methylphenyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

(2S)-2-[1-[(1R)-1-(4-fluorophenyl)ethyl]-6-methyl-4-(4-methylphenyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 71208953) has the molecular formula C29H31FN2O3 and a molecular weight of 474.58 g/mol. Its IUPAC name is (2S)-2-[1-[(1R)-1-(4-fluorophenyl)ethyl]-6-methyl-4-(4-methylphenyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name(2S)-2-[1-[(1R)-1-(4-fluorophenyl)ethyl]-6-methyl-4-(4-methylphenyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID71208953
Molecular FormulaC29H31FN2O3
Molecular Weight474.58 g/mol
Exact Mass474.23
IUPAC Name(2S)-2-[1-[(1R)-1-(4-fluorophenyl)ethyl]-6-methyl-4-(4-methylphenyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1ccc(-c2c([C@H](OC(C)(C)C)C(=O)O)c(C)nc3c2ccn3[C@H](C)c2ccc(F)cc2)cc1
InChIInChI=1S/C29H31FN2O3/c1-17-7-9-21(10-8-17)25-23-15-16-32(19(3)20-11-13-22(30)14-12-20)27(23)31-18(2)24(25)26(28(33)34)35-29(4,5)6/h7-16,19,26H,1-6H3,(H,33,34)/t19-,26+/m1/s1
InChIKeyFIUUYMOZRBRNIH-BCHFMIIMSA-N
XLogP7.01
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.58
LogP ≤ 57.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[1-[(1R)-1-(4-fluorophenyl)ethyl]-6-methyl-4-(4-methylphenyl)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-[1-[(1R)-1-(4-fluorophenyl)ethyl]-6-methyl-4-(4-methylphenyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of (2S)-2-[1-[(1R)-1-(4-fluorophenyl)ethyl]-6-methyl-4-(4-methylphenyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 71208953) is (2S)-2-[1-[(1R)-1-(4-fluorophenyl)ethyl]-6-methyl-4-(4-methylphenyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for (2S)-2-[1-[(1R)-1-(4-fluorophenyl)ethyl]-6-methyl-4-(4-methylphenyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for (2S)-2-[1-[(1R)-1-(4-fluorophenyl)ethyl]-6-methyl-4-(4-methylphenyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1ccc(-c2c([C@H](OC(C)(C)C)C(=O)O)c(C)nc3c2ccn3[C@H](C)c2ccc(F)cc2)cc1.
What is the InChIKey of (2S)-2-[1-[(1R)-1-(4-fluorophenyl)ethyl]-6-methyl-4-(4-methylphenyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is FIUUYMOZRBRNIH-BCHFMIIMSA-N. The full InChI is InChI=1S/C29H31FN2O3/c1-17-7-9-21(10-8-17)25-23-15-16-32(19(3)20-11-13-22(30)14-12-20)27(23)31-18(2)24(25)26(28(33)34)35-29(4,5)6/h7-16,19,26H,1-6H3,(H,33,34)/t19-,26+/m1/s1.
What are the key properties of (2S)-2-[1-[(1R)-1-(4-fluorophenyl)ethyl]-6-methyl-4-(4-methylphenyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
(2S)-2-[1-[(1R)-1-(4-fluorophenyl)ethyl]-6-methyl-4-(4-methylphenyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 474.58 g/mol, XLogP of 7.01, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[1-[(1R)-1-(4-fluorophenyl)ethyl]-6-methyl-4-(4-methylphenyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 71208953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).