2-[1-[2-[(2-benzylpyrazol-3-yl)methyl]-4-methylphenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid

C28H26N4O2 — CID 71226159

IUPAC2-[1-[2-[(2-benzylpyrazol-3-yl)methyl]-4-methylphenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid
SMILESCc1ccc(-n2cc(CC(=O)O)c3ccc(C)nc32)c(Cc2ccnn2Cc2ccccc2)c1
InChIInChI=1S/C28H26N4O2/c1-19-8-11-26(31-18-23(16-27(33)34)25-10-9-20(2)30-28(25)31)22(14-19)15-24-12-13-29-32(24)17-21-6-4-3-5-7-21/h3-14,18H,15-17H2,1-2H3,(H,33,34)
InChIKeyBTFPEUMPTHNIMV-UHFFFAOYSA-N
MW450.54 g/mol
LogP5.11
Rot. Bonds7

About 2-[1-[2-[(2-benzylpyrazol-3-yl)methyl]-4-methylphenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid

2-[1-[2-[(2-benzylpyrazol-3-yl)methyl]-4-methylphenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid (PubChem CID 71226159) has the molecular formula C28H26N4O2 and a molecular weight of 450.54 g/mol. Its IUPAC name is 2-[1-[2-[(2-benzylpyrazol-3-yl)methyl]-4-methylphenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[2-[(2-benzylpyrazol-3-yl)methyl]-4-methylphenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid
PubChem CID71226159
Molecular FormulaC28H26N4O2
Molecular Weight450.54 g/mol
Exact Mass450.21
IUPAC Name2-[1-[2-[(2-benzylpyrazol-3-yl)methyl]-4-methylphenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid
SMILESCc1ccc(-n2cc(CC(=O)O)c3ccc(C)nc32)c(Cc2ccnn2Cc2ccccc2)c1
InChIInChI=1S/C28H26N4O2/c1-19-8-11-26(31-18-23(16-27(33)34)25-10-9-20(2)30-28(25)31)22(14-19)15-24-12-13-29-32(24)17-21-6-4-3-5-7-21/h3-14,18H,15-17H2,1-2H3,(H,33,34)
InChIKeyBTFPEUMPTHNIMV-UHFFFAOYSA-N
XLogP5.11
TPSA72.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.54
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-[(2-benzylpyrazol-3-yl)methyl]-4-methylphenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid?
The IUPAC name of 2-[1-[2-[(2-benzylpyrazol-3-yl)methyl]-4-methylphenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid (CID 71226159) is 2-[1-[2-[(2-benzylpyrazol-3-yl)methyl]-4-methylphenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid.
What is the SMILES notation for 2-[1-[2-[(2-benzylpyrazol-3-yl)methyl]-4-methylphenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid?
The canonical SMILES for 2-[1-[2-[(2-benzylpyrazol-3-yl)methyl]-4-methylphenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid is Cc1ccc(-n2cc(CC(=O)O)c3ccc(C)nc32)c(Cc2ccnn2Cc2ccccc2)c1.
What is the InChIKey of 2-[1-[2-[(2-benzylpyrazol-3-yl)methyl]-4-methylphenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid?
The InChIKey is BTFPEUMPTHNIMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N4O2/c1-19-8-11-26(31-18-23(16-27(33)34)25-10-9-20(2)30-28(25)31)22(14-19)15-24-12-13-29-32(24)17-21-6-4-3-5-7-21/h3-14,18H,15-17H2,1-2H3,(H,33,34).
What are the key properties of 2-[1-[2-[(2-benzylpyrazol-3-yl)methyl]-4-methylphenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid?
2-[1-[2-[(2-benzylpyrazol-3-yl)methyl]-4-methylphenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid has a molecular weight of 450.54 g/mol, XLogP of 5.11, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-[(2-benzylpyrazol-3-yl)methyl]-4-methylphenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid is sourced from PubChem (CID 71226159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).