2-[1-[(4-fluorophenyl)methyl]-4-(4-methoxy-3-methylphenyl)-6-methylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C29H31FN2O4 — CID 71596967

IUPAC2-[1-[(4-fluorophenyl)methyl]-4-(4-methoxy-3-methylphenyl)-6-methylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCOc1ccc(-c2c(C(OC(C)(C)C)C(=O)O)c(C)nc3c2ccn3Cc2ccc(F)cc2)cc1C
InChIInChI=1S/C29H31FN2O4/c1-17-15-20(9-12-23(17)35-6)25-22-13-14-32(16-19-7-10-21(30)11-8-19)27(22)31-18(2)24(25)26(28(33)34)36-29(3,4)5/h7-15,26H,16H2,1-6H3,(H,33,34)
InChIKeyCMGVCEDHVQCSJP-UHFFFAOYSA-N
MW490.58 g/mol
LogP6.46
Rot. Bonds7

About 2-[1-[(4-fluorophenyl)methyl]-4-(4-methoxy-3-methylphenyl)-6-methylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

2-[1-[(4-fluorophenyl)methyl]-4-(4-methoxy-3-methylphenyl)-6-methylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 71596967) has the molecular formula C29H31FN2O4 and a molecular weight of 490.58 g/mol. Its IUPAC name is 2-[1-[(4-fluorophenyl)methyl]-4-(4-methoxy-3-methylphenyl)-6-methylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name2-[1-[(4-fluorophenyl)methyl]-4-(4-methoxy-3-methylphenyl)-6-methylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID71596967
Molecular FormulaC29H31FN2O4
Molecular Weight490.58 g/mol
Exact Mass490.23
IUPAC Name2-[1-[(4-fluorophenyl)methyl]-4-(4-methoxy-3-methylphenyl)-6-methylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCOc1ccc(-c2c(C(OC(C)(C)C)C(=O)O)c(C)nc3c2ccn3Cc2ccc(F)cc2)cc1C
InChIInChI=1S/C29H31FN2O4/c1-17-15-20(9-12-23(17)35-6)25-22-13-14-32(16-19-7-10-21(30)11-8-19)27(22)31-18(2)24(25)26(28(33)34)36-29(3,4)5/h7-15,26H,16H2,1-6H3,(H,33,34)
InChIKeyCMGVCEDHVQCSJP-UHFFFAOYSA-N
XLogP6.46
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.58
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[1-[(4-fluorophenyl)methyl]-4-(4-methoxy-3-methylphenyl)-6-methylpyrrolo[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-[1-[(4-fluorophenyl)methyl]-4-(4-methoxy-3-methylphenyl)-6-methylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of 2-[1-[(4-fluorophenyl)methyl]-4-(4-methoxy-3-methylphenyl)-6-methylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 71596967) is 2-[1-[(4-fluorophenyl)methyl]-4-(4-methoxy-3-methylphenyl)-6-methylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for 2-[1-[(4-fluorophenyl)methyl]-4-(4-methoxy-3-methylphenyl)-6-methylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for 2-[1-[(4-fluorophenyl)methyl]-4-(4-methoxy-3-methylphenyl)-6-methylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is COc1ccc(-c2c(C(OC(C)(C)C)C(=O)O)c(C)nc3c2ccn3Cc2ccc(F)cc2)cc1C.
What is the InChIKey of 2-[1-[(4-fluorophenyl)methyl]-4-(4-methoxy-3-methylphenyl)-6-methylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is CMGVCEDHVQCSJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31FN2O4/c1-17-15-20(9-12-23(17)35-6)25-22-13-14-32(16-19-7-10-21(30)11-8-19)27(22)31-18(2)24(25)26(28(33)34)36-29(3,4)5/h7-15,26H,16H2,1-6H3,(H,33,34).
What are the key properties of 2-[1-[(4-fluorophenyl)methyl]-4-(4-methoxy-3-methylphenyl)-6-methylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
2-[1-[(4-fluorophenyl)methyl]-4-(4-methoxy-3-methylphenyl)-6-methylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 490.58 g/mol, XLogP of 6.46, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(4-fluorophenyl)methyl]-4-(4-methoxy-3-methylphenyl)-6-methylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 71596967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).