(E)-2-cyano-3-(3,5-dibromo-2-pyridinyl)-N-[1-[4-(3-pyrazol-1-ylprop-1-ynyl)phenyl]cyclopentyl]prop-2-enamide

C26H21Br2N5O — CID 118564425

About (E)-2-cyano-3-(3,5-dibromo-2-pyridinyl)-N-[1-[4-(3-pyrazol-1-ylprop-1-ynyl)phenyl]cyclopentyl]prop-2-enamide

(E)-2-cyano-3-(3,5-dibromo-2-pyridinyl)-N-[1-[4-(3-pyrazol-1-ylprop-1-ynyl)phenyl]cyclopentyl]prop-2-enamide (PubChem CID 118564425) has the molecular formula C26H21Br2N5O and a molecular weight of 579.30 g/mol. Its IUPAC name is (E)-2-cyano-3-(3,5-dibromo-2-pyridinyl)-N-[1-[4-(3-pyrazol-1-ylprop-1-ynyl)phenyl]cyclopentyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-2-cyano-3-(3,5-dibromo-2-pyridinyl)-N-[1-[4-(3-pyrazol-1-ylprop-1-ynyl)phenyl]cyclopentyl]prop-2-enamide
• PubChem CID: 118564425
• Molecular Formula: C26H21Br2N5O
• Molecular Weight: 579.30 g/mol
• Exact Mass: 577.01
• IUPAC Name: (E)-2-cyano-3-(3,5-dibromo-2-pyridinyl)-N-[1-[4-(3-pyrazol-1-ylprop-1-ynyl)phenyl]cyclopentyl]prop-2-enamide
• SMILES: N#C/C(=C\c1ncc(Br)cc1Br)C(=O)NC1(c2ccc(C#CCn3cccn3)cc2)CCCC1
• InChI: InChI=1S/C26H21Br2N5O/c27-22-16-23(28)24(30-18-22)15-20(17-29)25(34)32-26(10-1-2-11-26)21-8-6-19(7-9-21)5-3-13-33-14-4-12-31-33/h4,6-9,12,14-16,18H,1-2,10-11,13H2,(H,32,34)/b20-15+
• InChIKey: RNYSUWGDTYMBAO-HMMYKYKNSA-N
• XLogP: 5.35
• TPSA: 83.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.30
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-(3,5-dibromo-2-pyridinyl)-N-[1-[4-(3-pyrazol-1-ylprop-1-ynyl)phenyl]cyclopentyl]prop-2-enamide?

The IUPAC name of (E)-2-cyano-3-(3,5-dibromo-2-pyridinyl)-N-[1-[4-(3-pyrazol-1-ylprop-1-ynyl)phenyl]cyclopentyl]prop-2-enamide (CID 118564425) is (E)-2-cyano-3-(3,5-dibromo-2-pyridinyl)-N-[1-[4-(3-pyrazol-1-ylprop-1-ynyl)phenyl]cyclopentyl]prop-2-enamide.

What is the SMILES notation for (E)-2-cyano-3-(3,5-dibromo-2-pyridinyl)-N-[1-[4-(3-pyrazol-1-ylprop-1-ynyl)phenyl]cyclopentyl]prop-2-enamide?

The canonical SMILES for (E)-2-cyano-3-(3,5-dibromo-2-pyridinyl)-N-[1-[4-(3-pyrazol-1-ylprop-1-ynyl)phenyl]cyclopentyl]prop-2-enamide is N#C/C(=C\c1ncc(Br)cc1Br)C(=O)NC1(c2ccc(C#CCn3cccn3)cc2)CCCC1.

What is the InChIKey of (E)-2-cyano-3-(3,5-dibromo-2-pyridinyl)-N-[1-[4-(3-pyrazol-1-ylprop-1-ynyl)phenyl]cyclopentyl]prop-2-enamide?

The InChIKey is RNYSUWGDTYMBAO-HMMYKYKNSA-N. The full InChI is InChI=1S/C26H21Br2N5O/c27-22-16-23(28)24(30-18-22)15-20(17-29)25(34)32-26(10-1-2-11-26)21-8-6-19(7-9-21)5-3-13-33-14-4-12-31-33/h4,6-9,12,14-16,18H,1-2,10-11,13H2,(H,32,34)/b20-15+.

What are the key properties of (E)-2-cyano-3-(3,5-dibromo-2-pyridinyl)-N-[1-[4-(3-pyrazol-1-ylprop-1-ynyl)phenyl]cyclopentyl]prop-2-enamide?

(E)-2-cyano-3-(3,5-dibromo-2-pyridinyl)-N-[1-[4-(3-pyrazol-1-ylprop-1-ynyl)phenyl]cyclopentyl]prop-2-enamide has a molecular weight of 579.30 g/mol, XLogP of 5.35, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2-cyano-3-(3,5-dibromo-2-pyridinyl)-N-[1-[4-(3-pyrazol-1-ylprop-1-ynyl)phenyl]cyclopentyl]prop-2-enamide is sourced from PubChem (CID 118564425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).