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

C28H28ClFN2O3 — CID 71209430

IUPAC2-[4-(4-chloro-2-methylphenyl)-1-[(4-fluorophenyl)methyl]-6-methylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1cc(Cl)ccc1-c1c(C(OC(C)(C)C)C(=O)O)c(C)nc2c1ccn2Cc1ccc(F)cc1
InChIInChI=1S/C28H28ClFN2O3/c1-16-14-19(29)8-11-21(16)24-22-12-13-32(15-18-6-9-20(30)10-7-18)26(22)31-17(2)23(24)25(27(33)34)35-28(3,4)5/h6-14,25H,15H2,1-5H3,(H,33,34)
InChIKeyVLIPTNCTICVGTK-UHFFFAOYSA-N
MW494.99 g/mol
LogP7.10
Rot. Bonds6

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

2-[4-(4-chloro-2-methylphenyl)-1-[(4-fluorophenyl)methyl]-6-methylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 71209430) has the molecular formula C28H28ClFN2O3 and a molecular weight of 494.99 g/mol. Its IUPAC name is 2-[4-(4-chloro-2-methylphenyl)-1-[(4-fluorophenyl)methyl]-6-methylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name2-[4-(4-chloro-2-methylphenyl)-1-[(4-fluorophenyl)methyl]-6-methylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID71209430
Molecular FormulaC28H28ClFN2O3
Molecular Weight494.99 g/mol
Exact Mass494.18
IUPAC Name2-[4-(4-chloro-2-methylphenyl)-1-[(4-fluorophenyl)methyl]-6-methylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1cc(Cl)ccc1-c1c(C(OC(C)(C)C)C(=O)O)c(C)nc2c1ccn2Cc1ccc(F)cc1
InChIInChI=1S/C28H28ClFN2O3/c1-16-14-19(29)8-11-21(16)24-22-12-13-32(15-18-6-9-20(30)10-7-18)26(22)31-17(2)23(24)25(27(33)34)35-28(3,4)5/h6-14,25H,15H2,1-5H3,(H,33,34)
InChIKeyVLIPTNCTICVGTK-UHFFFAOYSA-N
XLogP7.10
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.99
LogP ≤ 57.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[4-(4-chloro-2-methylphenyl)-1-[(4-fluorophenyl)methyl]-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-[4-(4-chloro-2-methylphenyl)-1-[(4-fluorophenyl)methyl]-6-methylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of 2-[4-(4-chloro-2-methylphenyl)-1-[(4-fluorophenyl)methyl]-6-methylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 71209430) is 2-[4-(4-chloro-2-methylphenyl)-1-[(4-fluorophenyl)methyl]-6-methylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for 2-[4-(4-chloro-2-methylphenyl)-1-[(4-fluorophenyl)methyl]-6-methylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for 2-[4-(4-chloro-2-methylphenyl)-1-[(4-fluorophenyl)methyl]-6-methylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1cc(Cl)ccc1-c1c(C(OC(C)(C)C)C(=O)O)c(C)nc2c1ccn2Cc1ccc(F)cc1.
What is the InChIKey of 2-[4-(4-chloro-2-methylphenyl)-1-[(4-fluorophenyl)methyl]-6-methylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is VLIPTNCTICVGTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClFN2O3/c1-16-14-19(29)8-11-21(16)24-22-12-13-32(15-18-6-9-20(30)10-7-18)26(22)31-17(2)23(24)25(27(33)34)35-28(3,4)5/h6-14,25H,15H2,1-5H3,(H,33,34).
What are the key properties of 2-[4-(4-chloro-2-methylphenyl)-1-[(4-fluorophenyl)methyl]-6-methylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
2-[4-(4-chloro-2-methylphenyl)-1-[(4-fluorophenyl)methyl]-6-methylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 494.99 g/mol, XLogP of 7.10, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-chloro-2-methylphenyl)-1-[(4-fluorophenyl)methyl]-6-methylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 71209430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).