5-[[1-[5-(cyclopropylmethoxy)-3-methyl-1-benzofuran-2-yl]-2-methylpropan-2-yl]amino]pyridine-2-carboxylic acid

C23H26N2O4 — CID 68629041

IUPAC5-[[1-[5-(cyclopropylmethoxy)-3-methyl-1-benzofuran-2-yl]-2-methylpropan-2-yl]amino]pyridine-2-carboxylic acid
SMILESCc1c(CC(C)(C)Nc2ccc(C(=O)O)nc2)oc2ccc(OCC3CC3)cc12
InChIInChI=1S/C23H26N2O4/c1-14-18-10-17(28-13-15-4-5-15)7-9-20(18)29-21(14)11-23(2,3)25-16-6-8-19(22(26)27)24-12-16/h6-10,12,15,25H,4-5,11,13H2,1-3H3,(H,26,27)
InChIKeyDJCMRBCUFHGQJJ-UHFFFAOYSA-N
MW394.47 g/mol
LogP5.06
Rot. Bonds8

About 5-[[1-[5-(cyclopropylmethoxy)-3-methyl-1-benzofuran-2-yl]-2-methylpropan-2-yl]amino]pyridine-2-carboxylic acid

5-[[1-[5-(cyclopropylmethoxy)-3-methyl-1-benzofuran-2-yl]-2-methylpropan-2-yl]amino]pyridine-2-carboxylic acid (PubChem CID 68629041) has the molecular formula C23H26N2O4 and a molecular weight of 394.47 g/mol. Its IUPAC name is 5-[[1-[5-(cyclopropylmethoxy)-3-methyl-1-benzofuran-2-yl]-2-methylpropan-2-yl]amino]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name5-[[1-[5-(cyclopropylmethoxy)-3-methyl-1-benzofuran-2-yl]-2-methylpropan-2-yl]amino]pyridine-2-carboxylic acid
PubChem CID68629041
Molecular FormulaC23H26N2O4
Molecular Weight394.47 g/mol
Exact Mass394.19
IUPAC Name5-[[1-[5-(cyclopropylmethoxy)-3-methyl-1-benzofuran-2-yl]-2-methylpropan-2-yl]amino]pyridine-2-carboxylic acid
SMILESCc1c(CC(C)(C)Nc2ccc(C(=O)O)nc2)oc2ccc(OCC3CC3)cc12
InChIInChI=1S/C23H26N2O4/c1-14-18-10-17(28-13-15-4-5-15)7-9-20(18)29-21(14)11-23(2,3)25-16-6-8-19(22(26)27)24-12-16/h6-10,12,15,25H,4-5,11,13H2,1-3H3,(H,26,27)
InChIKeyDJCMRBCUFHGQJJ-UHFFFAOYSA-N
XLogP5.06
TPSA84.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.47
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[[1-[5-(cyclopropylmethoxy)-3-methyl-1-benzofuran-2-yl]-2-methylpropan-2-yl]amino]pyridine-2-carboxylic acid?
The IUPAC name of 5-[[1-[5-(cyclopropylmethoxy)-3-methyl-1-benzofuran-2-yl]-2-methylpropan-2-yl]amino]pyridine-2-carboxylic acid (CID 68629041) is 5-[[1-[5-(cyclopropylmethoxy)-3-methyl-1-benzofuran-2-yl]-2-methylpropan-2-yl]amino]pyridine-2-carboxylic acid.
What is the SMILES notation for 5-[[1-[5-(cyclopropylmethoxy)-3-methyl-1-benzofuran-2-yl]-2-methylpropan-2-yl]amino]pyridine-2-carboxylic acid?
The canonical SMILES for 5-[[1-[5-(cyclopropylmethoxy)-3-methyl-1-benzofuran-2-yl]-2-methylpropan-2-yl]amino]pyridine-2-carboxylic acid is Cc1c(CC(C)(C)Nc2ccc(C(=O)O)nc2)oc2ccc(OCC3CC3)cc12.
What is the InChIKey of 5-[[1-[5-(cyclopropylmethoxy)-3-methyl-1-benzofuran-2-yl]-2-methylpropan-2-yl]amino]pyridine-2-carboxylic acid?
The InChIKey is DJCMRBCUFHGQJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O4/c1-14-18-10-17(28-13-15-4-5-15)7-9-20(18)29-21(14)11-23(2,3)25-16-6-8-19(22(26)27)24-12-16/h6-10,12,15,25H,4-5,11,13H2,1-3H3,(H,26,27).
What are the key properties of 5-[[1-[5-(cyclopropylmethoxy)-3-methyl-1-benzofuran-2-yl]-2-methylpropan-2-yl]amino]pyridine-2-carboxylic acid?
5-[[1-[5-(cyclopropylmethoxy)-3-methyl-1-benzofuran-2-yl]-2-methylpropan-2-yl]amino]pyridine-2-carboxylic acid has a molecular weight of 394.47 g/mol, XLogP of 5.06, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-[5-(cyclopropylmethoxy)-3-methyl-1-benzofuran-2-yl]-2-methylpropan-2-yl]amino]pyridine-2-carboxylic acid is sourced from PubChem (CID 68629041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).