(E)-2-cyano-N-[4-[(3-cyano-2-pyridinyl)oxy]-2-methylphenyl]-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]prop-2-enamide

C27H27N5O2 — CID 55764130

About (E)-2-cyano-N-[4-[(3-cyano-2-pyridinyl)oxy]-2-methylphenyl]-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]prop-2-enamide

(E)-2-cyano-N-[4-[(3-cyano-2-pyridinyl)oxy]-2-methylphenyl]-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]prop-2-enamide (PubChem CID 55764130) has the molecular formula C27H27N5O2 and a molecular weight of 453.55 g/mol. Its IUPAC name is (E)-2-cyano-N-[4-[(3-cyano-2-pyridinyl)oxy]-2-methylphenyl]-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-2-cyano-N-[4-[(3-cyano-2-pyridinyl)oxy]-2-methylphenyl]-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]prop-2-enamide
• PubChem CID: 55764130
• Molecular Formula: C27H27N5O2
• Molecular Weight: 453.55 g/mol
• Exact Mass: 453.22
• IUPAC Name: (E)-2-cyano-N-[4-[(3-cyano-2-pyridinyl)oxy]-2-methylphenyl]-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]prop-2-enamide
• SMILES: Cc1cc(Oc2ncccc2C#N)ccc1NC(=O)/C(C#N)=C/c1cc(C)n(CC(C)C)c1C
• InChI: InChI=1S/C27H27N5O2/c1-17(2)16-32-19(4)12-22(20(32)5)13-23(15-29)26(33)31-25-9-8-24(11-18(25)3)34-27-21(14-28)7-6-10-30-27/h6-13,17H,16H2,1-5H3,(H,31,33)/b23-13+
• InChIKey: GHXDJRSUNJYVLW-YDZHTSKRSA-N
• XLogP: 5.67
• TPSA: 103.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	453.55
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-N-[4-[(3-cyano-2-pyridinyl)oxy]-2-methylphenyl]-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]prop-2-enamide?

The IUPAC name of (E)-2-cyano-N-[4-[(3-cyano-2-pyridinyl)oxy]-2-methylphenyl]-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]prop-2-enamide (CID 55764130) is (E)-2-cyano-N-[4-[(3-cyano-2-pyridinyl)oxy]-2-methylphenyl]-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]prop-2-enamide.

What is the SMILES notation for (E)-2-cyano-N-[4-[(3-cyano-2-pyridinyl)oxy]-2-methylphenyl]-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]prop-2-enamide?

The canonical SMILES for (E)-2-cyano-N-[4-[(3-cyano-2-pyridinyl)oxy]-2-methylphenyl]-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]prop-2-enamide is Cc1cc(Oc2ncccc2C#N)ccc1NC(=O)/C(C#N)=C/c1cc(C)n(CC(C)C)c1C.

What is the InChIKey of (E)-2-cyano-N-[4-[(3-cyano-2-pyridinyl)oxy]-2-methylphenyl]-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]prop-2-enamide?

The InChIKey is GHXDJRSUNJYVLW-YDZHTSKRSA-N. The full InChI is InChI=1S/C27H27N5O2/c1-17(2)16-32-19(4)12-22(20(32)5)13-23(15-29)26(33)31-25-9-8-24(11-18(25)3)34-27-21(14-28)7-6-10-30-27/h6-13,17H,16H2,1-5H3,(H,31,33)/b23-13+.

What are the key properties of (E)-2-cyano-N-[4-[(3-cyano-2-pyridinyl)oxy]-2-methylphenyl]-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]prop-2-enamide?

(E)-2-cyano-N-[4-[(3-cyano-2-pyridinyl)oxy]-2-methylphenyl]-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]prop-2-enamide has a molecular weight of 453.55 g/mol, XLogP of 5.67, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2-cyano-N-[4-[(3-cyano-2-pyridinyl)oxy]-2-methylphenyl]-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]prop-2-enamide is sourced from PubChem (CID 55764130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).