6-[[(E)-2-(3-cyclopropyl-4-cyclopropylsulfonylphenyl)-3-[(1S)-3-oxocyclopentyl]prop-2-enoyl]amino]pyridine-3-carboxylic acid;hydrochloride

C26H27ClN2O6S — CID 68671111

About 6-[[(E)-2-(3-cyclopropyl-4-cyclopropylsulfonylphenyl)-3-[(1S)-3-oxocyclopentyl]prop-2-enoyl]amino]pyridine-3-carboxylic acid;hydrochloride

6-[[(E)-2-(3-cyclopropyl-4-cyclopropylsulfonylphenyl)-3-[(1S)-3-oxocyclopentyl]prop-2-enoyl]amino]pyridine-3-carboxylic acid;hydrochloride (PubChem CID 68671111) has the molecular formula C26H27ClN2O6S and a molecular weight of 531.03 g/mol. Its IUPAC name is 6-[[(E)-2-(3-cyclopropyl-4-cyclopropylsulfonylphenyl)-3-[(1S)-3-oxocyclopentyl]prop-2-enoyl]amino]pyridine-3-carboxylic acid;hydrochloride.

Molecular Properties

• Compound Name: 6-[[(E)-2-(3-cyclopropyl-4-cyclopropylsulfonylphenyl)-3-[(1S)-3-oxocyclopentyl]prop-2-enoyl]amino]pyridine-3-carboxylic acid;hydrochloride
• PubChem CID: 68671111
• Molecular Formula: C26H27ClN2O6S
• Molecular Weight: 531.03 g/mol
• Exact Mass: 530.13
• IUPAC Name: 6-[[(E)-2-(3-cyclopropyl-4-cyclopropylsulfonylphenyl)-3-[(1S)-3-oxocyclopentyl]prop-2-enoyl]amino]pyridine-3-carboxylic acid;hydrochloride
• SMILES: Cl.O=C1CC[C@H](/C=C(/C(=O)Nc2ccc(C(=O)O)cn2)c2ccc(S(=O)(=O)C3CC3)c(C3CC3)c2)C1
• InChI: InChI=1S/C26H26N2O6S.ClH/c29-19-6-1-15(11-19)12-22(25(30)28-24-10-5-18(14-27-24)26(31)32)17-4-9-23(21(13-17)16-2-3-16)35(33,34)20-7-8-20;/h4-5,9-10,12-16,20H,1-3,6-8,11H2,(H,31,32)(H,27,28,30);1H/b22-12+;/t15-;/m0./s1
• InChIKey: LAMICGXEVZZPAS-BXSIVMLFSA-N
• XLogP: 4.41
• TPSA: 130.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.03
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[[(E)-2-(3-cyclopropyl-4-cyclopropylsulfonylphenyl)-3-[(1S)-3-oxocyclopentyl]prop-2-enoyl]amino]pyridine-3-carboxylic acid;hydrochloride?

The IUPAC name of 6-[[(E)-2-(3-cyclopropyl-4-cyclopropylsulfonylphenyl)-3-[(1S)-3-oxocyclopentyl]prop-2-enoyl]amino]pyridine-3-carboxylic acid;hydrochloride (CID 68671111) is 6-[[(E)-2-(3-cyclopropyl-4-cyclopropylsulfonylphenyl)-3-[(1S)-3-oxocyclopentyl]prop-2-enoyl]amino]pyridine-3-carboxylic acid;hydrochloride.

What is the SMILES notation for 6-[[(E)-2-(3-cyclopropyl-4-cyclopropylsulfonylphenyl)-3-[(1S)-3-oxocyclopentyl]prop-2-enoyl]amino]pyridine-3-carboxylic acid;hydrochloride?

The canonical SMILES for 6-[[(E)-2-(3-cyclopropyl-4-cyclopropylsulfonylphenyl)-3-[(1S)-3-oxocyclopentyl]prop-2-enoyl]amino]pyridine-3-carboxylic acid;hydrochloride is Cl.O=C1CC[C@H](/C=C(/C(=O)Nc2ccc(C(=O)O)cn2)c2ccc(S(=O)(=O)C3CC3)c(C3CC3)c2)C1.

What is the InChIKey of 6-[[(E)-2-(3-cyclopropyl-4-cyclopropylsulfonylphenyl)-3-[(1S)-3-oxocyclopentyl]prop-2-enoyl]amino]pyridine-3-carboxylic acid;hydrochloride?

The InChIKey is LAMICGXEVZZPAS-BXSIVMLFSA-N. The full InChI is InChI=1S/C26H26N2O6S.ClH/c29-19-6-1-15(11-19)12-22(25(30)28-24-10-5-18(14-27-24)26(31)32)17-4-9-23(21(13-17)16-2-3-16)35(33,34)20-7-8-20;/h4-5,9-10,12-16,20H,1-3,6-8,11H2,(H,31,32)(H,27,28,30);1H/b22-12+;/t15-;/m0./s1.

What are the key properties of 6-[[(E)-2-(3-cyclopropyl-4-cyclopropylsulfonylphenyl)-3-[(1S)-3-oxocyclopentyl]prop-2-enoyl]amino]pyridine-3-carboxylic acid;hydrochloride?

6-[[(E)-2-(3-cyclopropyl-4-cyclopropylsulfonylphenyl)-3-[(1S)-3-oxocyclopentyl]prop-2-enoyl]amino]pyridine-3-carboxylic acid;hydrochloride has a molecular weight of 531.03 g/mol, XLogP of 4.41, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[(E)-2-(3-cyclopropyl-4-cyclopropylsulfonylphenyl)-3-[(1S)-3-oxocyclopentyl]prop-2-enoyl]amino]pyridine-3-carboxylic acid;hydrochloride is sourced from PubChem (CID 68671111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).