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

C27H28F3N5O2 — CID 134562652

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

(E)-N-[4-[3-[3-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-1,1,1-trifluoro-3-oxopropan-2-yl]phenyl]phenyl]-4-(dimethylamino)but-2-enamide (PubChem CID 134562652) has the molecular formula C27H28F3N5O2 and a molecular weight of 511.55 g/mol. Its IUPAC name is (E)-N-[4-[3-[3-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-1,1,1-trifluoro-3-oxopropan-2-yl]phenyl]phenyl]-4-(dimethylamino)but-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[4-[3-[3-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-1,1,1-trifluoro-3-oxopropan-2-yl]phenyl]phenyl]-4-(dimethylamino)but-2-enamide
• PubChem CID: 134562652
• Molecular Formula: C27H28F3N5O2
• Molecular Weight: 511.55 g/mol
• Exact Mass: 511.22
• IUPAC Name: (E)-N-[4-[3-[3-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-1,1,1-trifluoro-3-oxopropan-2-yl]phenyl]phenyl]-4-(dimethylamino)but-2-enamide
• SMILES: CN(C)C/C=C/C(=O)Nc1ccc(-c2cccc(C(C(=O)Nc3cc(C4CC4)[nH]n3)C(F)(F)F)c2)cc1
• InChI: InChI=1S/C27H28F3N5O2/c1-35(2)14-4-7-24(36)31-21-12-10-17(11-13-21)19-5-3-6-20(15-19)25(27(28,29)30)26(37)32-23-16-22(33-34-23)18-8-9-18/h3-7,10-13,15-16,18,25H,8-9,14H2,1-2H3,(H,31,36)(H2,32,33,34,37)/b7-4+
• InChIKey: KVIVMITYMISVNV-QPJJXVBHSA-N
• XLogP: 5.30
• TPSA: 90.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.55
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

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-[3-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-1,1,1-trifluoro-3-oxopropan-2-yl]phenyl]phenyl]-4-(dimethylamino)but-2-enamide?

The IUPAC name of (E)-N-[4-[3-[3-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-1,1,1-trifluoro-3-oxopropan-2-yl]phenyl]phenyl]-4-(dimethylamino)but-2-enamide (CID 134562652) is (E)-N-[4-[3-[3-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-1,1,1-trifluoro-3-oxopropan-2-yl]phenyl]phenyl]-4-(dimethylamino)but-2-enamide.

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

The canonical SMILES for (E)-N-[4-[3-[3-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-1,1,1-trifluoro-3-oxopropan-2-yl]phenyl]phenyl]-4-(dimethylamino)but-2-enamide is CN(C)C/C=C/C(=O)Nc1ccc(-c2cccc(C(C(=O)Nc3cc(C4CC4)[nH]n3)C(F)(F)F)c2)cc1.

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

The InChIKey is KVIVMITYMISVNV-QPJJXVBHSA-N. The full InChI is InChI=1S/C27H28F3N5O2/c1-35(2)14-4-7-24(36)31-21-12-10-17(11-13-21)19-5-3-6-20(15-19)25(27(28,29)30)26(37)32-23-16-22(33-34-23)18-8-9-18/h3-7,10-13,15-16,18,25H,8-9,14H2,1-2H3,(H,31,36)(H2,32,33,34,37)/b7-4+.

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

(E)-N-[4-[3-[3-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-1,1,1-trifluoro-3-oxopropan-2-yl]phenyl]phenyl]-4-(dimethylamino)but-2-enamide has a molecular weight of 511.55 g/mol, XLogP of 5.30, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[4-[3-[3-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-1,1,1-trifluoro-3-oxopropan-2-yl]phenyl]phenyl]-4-(dimethylamino)but-2-enamide is sourced from PubChem (CID 134562652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).