2-[1-[2-[[1-(cyclopropylmethyl)-4-methylpyrazol-5-yl]methyl]-4-methylphenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid

C26H28N4O2 — CID 71225636

IUPAC2-[1-[2-[[1-(cyclopropylmethyl)-4-methylpyrazol-5-yl]methyl]-4-methylphenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid
SMILESCc1ccc(-n2cc(CC(=O)O)c3ccc(C)nc32)c(Cc2c(C)cnn2CC2CC2)c1
InChIInChI=1S/C26H28N4O2/c1-16-4-9-23(20(10-16)11-24-17(2)13-27-30(24)14-19-6-7-19)29-15-21(12-25(31)32)22-8-5-18(3)28-26(22)29/h4-5,8-10,13,15,19H,6-7,11-12,14H2,1-3H3,(H,31,32)
InChIKeyGDJQVMNEEDRUGT-UHFFFAOYSA-N
MW428.54 g/mol
LogP4.78
Rot. Bonds7

About 2-[1-[2-[[1-(cyclopropylmethyl)-4-methylpyrazol-5-yl]methyl]-4-methylphenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid

2-[1-[2-[[1-(cyclopropylmethyl)-4-methylpyrazol-5-yl]methyl]-4-methylphenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid (PubChem CID 71225636) has the molecular formula C26H28N4O2 and a molecular weight of 428.54 g/mol. Its IUPAC name is 2-[1-[2-[[1-(cyclopropylmethyl)-4-methylpyrazol-5-yl]methyl]-4-methylphenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[2-[[1-(cyclopropylmethyl)-4-methylpyrazol-5-yl]methyl]-4-methylphenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid
PubChem CID71225636
Molecular FormulaC26H28N4O2
Molecular Weight428.54 g/mol
Exact Mass428.22
IUPAC Name2-[1-[2-[[1-(cyclopropylmethyl)-4-methylpyrazol-5-yl]methyl]-4-methylphenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid
SMILESCc1ccc(-n2cc(CC(=O)O)c3ccc(C)nc32)c(Cc2c(C)cnn2CC2CC2)c1
InChIInChI=1S/C26H28N4O2/c1-16-4-9-23(20(10-16)11-24-17(2)13-27-30(24)14-19-6-7-19)29-15-21(12-25(31)32)22-8-5-18(3)28-26(22)29/h4-5,8-10,13,15,19H,6-7,11-12,14H2,1-3H3,(H,31,32)
InChIKeyGDJQVMNEEDRUGT-UHFFFAOYSA-N
XLogP4.78
TPSA72.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.54
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-[[1-(cyclopropylmethyl)-4-methylpyrazol-5-yl]methyl]-4-methylphenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid?
The IUPAC name of 2-[1-[2-[[1-(cyclopropylmethyl)-4-methylpyrazol-5-yl]methyl]-4-methylphenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid (CID 71225636) is 2-[1-[2-[[1-(cyclopropylmethyl)-4-methylpyrazol-5-yl]methyl]-4-methylphenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid.
What is the SMILES notation for 2-[1-[2-[[1-(cyclopropylmethyl)-4-methylpyrazol-5-yl]methyl]-4-methylphenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid?
The canonical SMILES for 2-[1-[2-[[1-(cyclopropylmethyl)-4-methylpyrazol-5-yl]methyl]-4-methylphenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid is Cc1ccc(-n2cc(CC(=O)O)c3ccc(C)nc32)c(Cc2c(C)cnn2CC2CC2)c1.
What is the InChIKey of 2-[1-[2-[[1-(cyclopropylmethyl)-4-methylpyrazol-5-yl]methyl]-4-methylphenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid?
The InChIKey is GDJQVMNEEDRUGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O2/c1-16-4-9-23(20(10-16)11-24-17(2)13-27-30(24)14-19-6-7-19)29-15-21(12-25(31)32)22-8-5-18(3)28-26(22)29/h4-5,8-10,13,15,19H,6-7,11-12,14H2,1-3H3,(H,31,32).
What are the key properties of 2-[1-[2-[[1-(cyclopropylmethyl)-4-methylpyrazol-5-yl]methyl]-4-methylphenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid?
2-[1-[2-[[1-(cyclopropylmethyl)-4-methylpyrazol-5-yl]methyl]-4-methylphenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid has a molecular weight of 428.54 g/mol, XLogP of 4.78, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-[[1-(cyclopropylmethyl)-4-methylpyrazol-5-yl]methyl]-4-methylphenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid is sourced from PubChem (CID 71225636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).