6-[5-[1-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yl)ethyl]-1H-pyrrol-2-yl]pyridine-3-carboxylic acid

C26H28N2O5S — CID 59331614

IUPAC6-[5-[1-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yl)ethyl]-1H-pyrrol-2-yl]pyridine-3-carboxylic acid
SMILESO=C(O)c1ccc(-c2ccc(C(CC3CCOCC3)c3ccc(S(=O)(=O)C4CC4)cc3)[nH]2)nc1
InChIInChI=1S/C26H28N2O5S/c29-26(30)19-3-8-24(27-16-19)25-10-9-23(28-25)22(15-17-11-13-33-14-12-17)18-1-4-20(5-2-18)34(31,32)21-6-7-21/h1-5,8-10,16-17,21-22,28H,6-7,11-15H2,(H,29,30)
InChIKeyBOJMPBAJDGMNCU-UHFFFAOYSA-N
MW480.59 g/mol
LogP4.66
Rot. Bonds8

About 6-[5-[1-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yl)ethyl]-1H-pyrrol-2-yl]pyridine-3-carboxylic acid

6-[5-[1-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yl)ethyl]-1H-pyrrol-2-yl]pyridine-3-carboxylic acid (PubChem CID 59331614) has the molecular formula C26H28N2O5S and a molecular weight of 480.59 g/mol. Its IUPAC name is 6-[5-[1-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yl)ethyl]-1H-pyrrol-2-yl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[5-[1-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yl)ethyl]-1H-pyrrol-2-yl]pyridine-3-carboxylic acid
PubChem CID59331614
Molecular FormulaC26H28N2O5S
Molecular Weight480.59 g/mol
Exact Mass480.17
IUPAC Name6-[5-[1-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yl)ethyl]-1H-pyrrol-2-yl]pyridine-3-carboxylic acid
SMILESO=C(O)c1ccc(-c2ccc(C(CC3CCOCC3)c3ccc(S(=O)(=O)C4CC4)cc3)[nH]2)nc1
InChIInChI=1S/C26H28N2O5S/c29-26(30)19-3-8-24(27-16-19)25-10-9-23(28-25)22(15-17-11-13-33-14-12-17)18-1-4-20(5-2-18)34(31,32)21-6-7-21/h1-5,8-10,16-17,21-22,28H,6-7,11-15H2,(H,29,30)
InChIKeyBOJMPBAJDGMNCU-UHFFFAOYSA-N
XLogP4.66
TPSA109.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.59
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[5-[1-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yl)ethyl]-1H-pyrrol-2-yl]pyridine-3-carboxylic acid?
The IUPAC name of 6-[5-[1-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yl)ethyl]-1H-pyrrol-2-yl]pyridine-3-carboxylic acid (CID 59331614) is 6-[5-[1-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yl)ethyl]-1H-pyrrol-2-yl]pyridine-3-carboxylic acid.
What is the SMILES notation for 6-[5-[1-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yl)ethyl]-1H-pyrrol-2-yl]pyridine-3-carboxylic acid?
The canonical SMILES for 6-[5-[1-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yl)ethyl]-1H-pyrrol-2-yl]pyridine-3-carboxylic acid is O=C(O)c1ccc(-c2ccc(C(CC3CCOCC3)c3ccc(S(=O)(=O)C4CC4)cc3)[nH]2)nc1.
What is the InChIKey of 6-[5-[1-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yl)ethyl]-1H-pyrrol-2-yl]pyridine-3-carboxylic acid?
The InChIKey is BOJMPBAJDGMNCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O5S/c29-26(30)19-3-8-24(27-16-19)25-10-9-23(28-25)22(15-17-11-13-33-14-12-17)18-1-4-20(5-2-18)34(31,32)21-6-7-21/h1-5,8-10,16-17,21-22,28H,6-7,11-15H2,(H,29,30).
What are the key properties of 6-[5-[1-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yl)ethyl]-1H-pyrrol-2-yl]pyridine-3-carboxylic acid?
6-[5-[1-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yl)ethyl]-1H-pyrrol-2-yl]pyridine-3-carboxylic acid has a molecular weight of 480.59 g/mol, XLogP of 4.66, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-[1-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yl)ethyl]-1H-pyrrol-2-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 59331614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).