(E)-3-(6-amino-3-pyridinyl)-N-[[5-[5-(3,3-difluoropyrrolidine-1-carbonyl)-2-pyridinyl]-7-(trifluoromethyl)-1-benzothiophen-2-yl]methyl]prop-2-enamide

C28H22F5N5O2S — CID 121428145

About (E)-3-(6-amino-3-pyridinyl)-N-[[5-[5-(3,3-difluoropyrrolidine-1-carbonyl)-2-pyridinyl]-7-(trifluoromethyl)-1-benzothiophen-2-yl]methyl]prop-2-enamide

(E)-3-(6-amino-3-pyridinyl)-N-[[5-[5-(3,3-difluoropyrrolidine-1-carbonyl)-2-pyridinyl]-7-(trifluoromethyl)-1-benzothiophen-2-yl]methyl]prop-2-enamide (PubChem CID 121428145) has the molecular formula C28H22F5N5O2S and a molecular weight of 587.57 g/mol. Its IUPAC name is (E)-3-(6-amino-3-pyridinyl)-N-[[5-[5-(3,3-difluoropyrrolidine-1-carbonyl)-2-pyridinyl]-7-(trifluoromethyl)-1-benzothiophen-2-yl]methyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-(6-amino-3-pyridinyl)-N-[[5-[5-(3,3-difluoropyrrolidine-1-carbonyl)-2-pyridinyl]-7-(trifluoromethyl)-1-benzothiophen-2-yl]methyl]prop-2-enamide
• PubChem CID: 121428145
• Molecular Formula: C28H22F5N5O2S
• Molecular Weight: 587.57 g/mol
• Exact Mass: 587.14
• IUPAC Name: (E)-3-(6-amino-3-pyridinyl)-N-[[5-[5-(3,3-difluoropyrrolidine-1-carbonyl)-2-pyridinyl]-7-(trifluoromethyl)-1-benzothiophen-2-yl]methyl]prop-2-enamide
• SMILES: Nc1ccc(/C=C/C(=O)NCc2cc3cc(-c4ccc(C(=O)N5CCC(F)(F)C5)cn4)cc(C(F)(F)F)c3s2)cn1
• InChI: InChI=1S/C28H22F5N5O2S/c29-27(30)7-8-38(15-27)26(40)17-3-4-22(35-13-17)18-9-19-10-20(41-25(19)21(11-18)28(31,32)33)14-37-24(39)6-2-16-1-5-23(34)36-12-16/h1-6,9-13H,7-8,14-15H2,(H2,34,36)(H,37,39)/b6-2+
• InChIKey: KHWJTQYBPKHABH-QHHAFSJGSA-N
• XLogP: 5.77
• TPSA: 101.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.57
LogP ≤ 5	5.77
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 (E)-3-(6-amino-3-pyridinyl)-N-[[5-[5-(3,3-difluoropyrrolidine-1-carbonyl)-2-pyridinyl]-7-(trifluoromethyl)-1-benzothiophen-2-yl]methyl]prop-2-enamide?

The IUPAC name of (E)-3-(6-amino-3-pyridinyl)-N-[[5-[5-(3,3-difluoropyrrolidine-1-carbonyl)-2-pyridinyl]-7-(trifluoromethyl)-1-benzothiophen-2-yl]methyl]prop-2-enamide (CID 121428145) is (E)-3-(6-amino-3-pyridinyl)-N-[[5-[5-(3,3-difluoropyrrolidine-1-carbonyl)-2-pyridinyl]-7-(trifluoromethyl)-1-benzothiophen-2-yl]methyl]prop-2-enamide.

What is the SMILES notation for (E)-3-(6-amino-3-pyridinyl)-N-[[5-[5-(3,3-difluoropyrrolidine-1-carbonyl)-2-pyridinyl]-7-(trifluoromethyl)-1-benzothiophen-2-yl]methyl]prop-2-enamide?

The canonical SMILES for (E)-3-(6-amino-3-pyridinyl)-N-[[5-[5-(3,3-difluoropyrrolidine-1-carbonyl)-2-pyridinyl]-7-(trifluoromethyl)-1-benzothiophen-2-yl]methyl]prop-2-enamide is Nc1ccc(/C=C/C(=O)NCc2cc3cc(-c4ccc(C(=O)N5CCC(F)(F)C5)cn4)cc(C(F)(F)F)c3s2)cn1.

What is the InChIKey of (E)-3-(6-amino-3-pyridinyl)-N-[[5-[5-(3,3-difluoropyrrolidine-1-carbonyl)-2-pyridinyl]-7-(trifluoromethyl)-1-benzothiophen-2-yl]methyl]prop-2-enamide?

The InChIKey is KHWJTQYBPKHABH-QHHAFSJGSA-N. The full InChI is InChI=1S/C28H22F5N5O2S/c29-27(30)7-8-38(15-27)26(40)17-3-4-22(35-13-17)18-9-19-10-20(41-25(19)21(11-18)28(31,32)33)14-37-24(39)6-2-16-1-5-23(34)36-12-16/h1-6,9-13H,7-8,14-15H2,(H2,34,36)(H,37,39)/b6-2+.

What are the key properties of (E)-3-(6-amino-3-pyridinyl)-N-[[5-[5-(3,3-difluoropyrrolidine-1-carbonyl)-2-pyridinyl]-7-(trifluoromethyl)-1-benzothiophen-2-yl]methyl]prop-2-enamide?

(E)-3-(6-amino-3-pyridinyl)-N-[[5-[5-(3,3-difluoropyrrolidine-1-carbonyl)-2-pyridinyl]-7-(trifluoromethyl)-1-benzothiophen-2-yl]methyl]prop-2-enamide has a molecular weight of 587.57 g/mol, XLogP of 5.77, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-(6-amino-3-pyridinyl)-N-[[5-[5-(3,3-difluoropyrrolidine-1-carbonyl)-2-pyridinyl]-7-(trifluoromethyl)-1-benzothiophen-2-yl]methyl]prop-2-enamide is sourced from PubChem (CID 121428145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).