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

C27H27FN2O3 — CID 71217218

IUPAC2-[1-[(4-fluorophenyl)methyl]-6-methyl-4-phenylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1nc2c(ccn2Cc2ccc(F)cc2)c(-c2ccccc2)c1C(OC(C)(C)C)C(=O)O
InChIInChI=1S/C27H27FN2O3/c1-17-22(24(26(31)32)33-27(2,3)4)23(19-8-6-5-7-9-19)21-14-15-30(25(21)29-17)16-18-10-12-20(28)13-11-18/h5-15,24H,16H2,1-4H3,(H,31,32)
InChIKeyCPWKWFKHANEEBM-UHFFFAOYSA-N
MW446.52 g/mol
LogP6.14
Rot. Bonds6

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

2-[1-[(4-fluorophenyl)methyl]-6-methyl-4-phenylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 71217218) has the molecular formula C27H27FN2O3 and a molecular weight of 446.52 g/mol. Its IUPAC name is 2-[1-[(4-fluorophenyl)methyl]-6-methyl-4-phenylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name2-[1-[(4-fluorophenyl)methyl]-6-methyl-4-phenylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID71217218
Molecular FormulaC27H27FN2O3
Molecular Weight446.52 g/mol
Exact Mass446.20
IUPAC Name2-[1-[(4-fluorophenyl)methyl]-6-methyl-4-phenylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1nc2c(ccn2Cc2ccc(F)cc2)c(-c2ccccc2)c1C(OC(C)(C)C)C(=O)O
InChIInChI=1S/C27H27FN2O3/c1-17-22(24(26(31)32)33-27(2,3)4)23(19-8-6-5-7-9-19)21-14-15-30(25(21)29-17)16-18-10-12-20(28)13-11-18/h5-15,24H,16H2,1-4H3,(H,31,32)
InChIKeyCPWKWFKHANEEBM-UHFFFAOYSA-N
XLogP6.14
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.52
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(4-fluorophenyl)methyl]-6-methyl-4-phenylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of 2-[1-[(4-fluorophenyl)methyl]-6-methyl-4-phenylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 71217218) is 2-[1-[(4-fluorophenyl)methyl]-6-methyl-4-phenylpyrrolo[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]-6-methyl-4-phenylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for 2-[1-[(4-fluorophenyl)methyl]-6-methyl-4-phenylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1nc2c(ccn2Cc2ccc(F)cc2)c(-c2ccccc2)c1C(OC(C)(C)C)C(=O)O.
What is the InChIKey of 2-[1-[(4-fluorophenyl)methyl]-6-methyl-4-phenylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is CPWKWFKHANEEBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN2O3/c1-17-22(24(26(31)32)33-27(2,3)4)23(19-8-6-5-7-9-19)21-14-15-30(25(21)29-17)16-18-10-12-20(28)13-11-18/h5-15,24H,16H2,1-4H3,(H,31,32).
What are the key properties of 2-[1-[(4-fluorophenyl)methyl]-6-methyl-4-phenylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
2-[1-[(4-fluorophenyl)methyl]-6-methyl-4-phenylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 446.52 g/mol, XLogP of 6.14, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(4-fluorophenyl)methyl]-6-methyl-4-phenylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 71217218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).