(E)-N-[4-[3-[1-[(3-cyclopropyl-4-pyridin-2-yl-2H-pyrrol-5-yl)amino]-1-oxopropan-2-yl]phenyl]phenyl]-4-(dimethylamino)but-2-enamide

C33H35N5O2 — CID 159045821

About (E)-N-[4-[3-[1-[(3-cyclopropyl-4-pyridin-2-yl-2H-pyrrol-5-yl)amino]-1-oxopropan-2-yl]phenyl]phenyl]-4-(dimethylamino)but-2-enamide

(E)-N-[4-[3-[1-[(3-cyclopropyl-4-pyridin-2-yl-2H-pyrrol-5-yl)amino]-1-oxopropan-2-yl]phenyl]phenyl]-4-(dimethylamino)but-2-enamide (PubChem CID 159045821) has the molecular formula C33H35N5O2 and a molecular weight of 533.68 g/mol. Its IUPAC name is (E)-N-[4-[3-[1-[(3-cyclopropyl-4-pyridin-2-yl-2H-pyrrol-5-yl)amino]-1-oxopropan-2-yl]phenyl]phenyl]-4-(dimethylamino)but-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[4-[3-[1-[(3-cyclopropyl-4-pyridin-2-yl-2H-pyrrol-5-yl)amino]-1-oxopropan-2-yl]phenyl]phenyl]-4-(dimethylamino)but-2-enamide
• PubChem CID: 159045821
• Molecular Formula: C33H35N5O2
• Molecular Weight: 533.68 g/mol
• Exact Mass: 533.28
• IUPAC Name: (E)-N-[4-[3-[1-[(3-cyclopropyl-4-pyridin-2-yl-2H-pyrrol-5-yl)amino]-1-oxopropan-2-yl]phenyl]phenyl]-4-(dimethylamino)but-2-enamide
• SMILES: CC(C(=O)NC1=NCC(C2CC2)=C1c1ccccn1)c1cccc(-c2ccc(NC(=O)/C=C/CN(C)C)cc2)c1
• InChI: InChI=1S/C33H35N5O2/c1-22(33(40)37-32-31(29-10-4-5-18-34-29)28(21-35-32)24-12-13-24)25-8-6-9-26(20-25)23-14-16-27(17-15-23)36-30(39)11-7-19-38(2)3/h4-11,14-18,20,22,24H,12-13,19,21H2,1-3H3,(H,36,39)(H,35,37,40)/b11-7+
• InChIKey: JWQFOYPJJDPXHS-YRNVUSSQSA-N
• XLogP: 5.30
• TPSA: 86.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.68
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-[3-[1-[(3-cyclopropyl-4-pyridin-2-yl-2H-pyrrol-5-yl)amino]-1-oxopropan-2-yl]phenyl]phenyl]-4-(dimethylamino)but-2-enamide?

The IUPAC name of (E)-N-[4-[3-[1-[(3-cyclopropyl-4-pyridin-2-yl-2H-pyrrol-5-yl)amino]-1-oxopropan-2-yl]phenyl]phenyl]-4-(dimethylamino)but-2-enamide (CID 159045821) is (E)-N-[4-[3-[1-[(3-cyclopropyl-4-pyridin-2-yl-2H-pyrrol-5-yl)amino]-1-oxopropan-2-yl]phenyl]phenyl]-4-(dimethylamino)but-2-enamide.

What is the SMILES notation for (E)-N-[4-[3-[1-[(3-cyclopropyl-4-pyridin-2-yl-2H-pyrrol-5-yl)amino]-1-oxopropan-2-yl]phenyl]phenyl]-4-(dimethylamino)but-2-enamide?

The canonical SMILES for (E)-N-[4-[3-[1-[(3-cyclopropyl-4-pyridin-2-yl-2H-pyrrol-5-yl)amino]-1-oxopropan-2-yl]phenyl]phenyl]-4-(dimethylamino)but-2-enamide is CC(C(=O)NC1=NCC(C2CC2)=C1c1ccccn1)c1cccc(-c2ccc(NC(=O)/C=C/CN(C)C)cc2)c1.

What is the InChIKey of (E)-N-[4-[3-[1-[(3-cyclopropyl-4-pyridin-2-yl-2H-pyrrol-5-yl)amino]-1-oxopropan-2-yl]phenyl]phenyl]-4-(dimethylamino)but-2-enamide?

The InChIKey is JWQFOYPJJDPXHS-YRNVUSSQSA-N. The full InChI is InChI=1S/C33H35N5O2/c1-22(33(40)37-32-31(29-10-4-5-18-34-29)28(21-35-32)24-12-13-24)25-8-6-9-26(20-25)23-14-16-27(17-15-23)36-30(39)11-7-19-38(2)3/h4-11,14-18,20,22,24H,12-13,19,21H2,1-3H3,(H,36,39)(H,35,37,40)/b11-7+.

What are the key properties of (E)-N-[4-[3-[1-[(3-cyclopropyl-4-pyridin-2-yl-2H-pyrrol-5-yl)amino]-1-oxopropan-2-yl]phenyl]phenyl]-4-(dimethylamino)but-2-enamide?

(E)-N-[4-[3-[1-[(3-cyclopropyl-4-pyridin-2-yl-2H-pyrrol-5-yl)amino]-1-oxopropan-2-yl]phenyl]phenyl]-4-(dimethylamino)but-2-enamide has a molecular weight of 533.68 g/mol, XLogP of 5.30, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[4-[3-[1-[(3-cyclopropyl-4-pyridin-2-yl-2H-pyrrol-5-yl)amino]-1-oxopropan-2-yl]phenyl]phenyl]-4-(dimethylamino)but-2-enamide is sourced from PubChem (CID 159045821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).