(E)-1-(6-amino-3-pyridinyl)-5-[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(trifluoromethyl)-1-benzothiophen-2-yl]pent-1-en-3-one

C31H26F5N3O2S — CID 162077706

About (E)-1-(6-amino-3-pyridinyl)-5-[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(trifluoromethyl)-1-benzothiophen-2-yl]pent-1-en-3-one

(E)-1-(6-amino-3-pyridinyl)-5-[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(trifluoromethyl)-1-benzothiophen-2-yl]pent-1-en-3-one (PubChem CID 162077706) has the molecular formula C31H26F5N3O2S and a molecular weight of 599.63 g/mol. Its IUPAC name is (E)-1-(6-amino-3-pyridinyl)-5-[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(trifluoromethyl)-1-benzothiophen-2-yl]pent-1-en-3-one.

Molecular Properties

• Compound Name: (E)-1-(6-amino-3-pyridinyl)-5-[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(trifluoromethyl)-1-benzothiophen-2-yl]pent-1-en-3-one
• PubChem CID: 162077706
• Molecular Formula: C31H26F5N3O2S
• Molecular Weight: 599.63 g/mol
• Exact Mass: 599.17
• IUPAC Name: (E)-1-(6-amino-3-pyridinyl)-5-[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(trifluoromethyl)-1-benzothiophen-2-yl]pent-1-en-3-one
• SMILES: Nc1ccc(/C=C/C(=O)CCc2cc3cc(-c4ccc(C(=O)N5CCC(F)(F)CC5)cc4)cc(C(F)(F)F)c3s2)cn1
• InChI: InChI=1S/C31H26F5N3O2S/c32-30(33)11-13-39(14-12-30)29(41)21-5-3-20(4-6-21)22-15-23-16-25(42-28(23)26(17-22)31(34,35)36)9-8-24(40)7-1-19-2-10-27(37)38-18-19/h1-7,10,15-18H,8-9,11-14H2,(H2,37,38)/b7-1+
• InChIKey: ZBXQGDFEOCFKGR-LREOWRDNSA-N
• XLogP: 7.65
• TPSA: 76.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.63
LogP ≤ 5	7.65
H-Bond Donors ≤ 5	1
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)-1-(6-amino-3-pyridinyl)-5-[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(trifluoromethyl)-1-benzothiophen-2-yl]pent-1-en-3-one?

The IUPAC name of (E)-1-(6-amino-3-pyridinyl)-5-[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(trifluoromethyl)-1-benzothiophen-2-yl]pent-1-en-3-one (CID 162077706) is (E)-1-(6-amino-3-pyridinyl)-5-[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(trifluoromethyl)-1-benzothiophen-2-yl]pent-1-en-3-one.

What is the SMILES notation for (E)-1-(6-amino-3-pyridinyl)-5-[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(trifluoromethyl)-1-benzothiophen-2-yl]pent-1-en-3-one?

The canonical SMILES for (E)-1-(6-amino-3-pyridinyl)-5-[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(trifluoromethyl)-1-benzothiophen-2-yl]pent-1-en-3-one is Nc1ccc(/C=C/C(=O)CCc2cc3cc(-c4ccc(C(=O)N5CCC(F)(F)CC5)cc4)cc(C(F)(F)F)c3s2)cn1.

What is the InChIKey of (E)-1-(6-amino-3-pyridinyl)-5-[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(trifluoromethyl)-1-benzothiophen-2-yl]pent-1-en-3-one?

The InChIKey is ZBXQGDFEOCFKGR-LREOWRDNSA-N. The full InChI is InChI=1S/C31H26F5N3O2S/c32-30(33)11-13-39(14-12-30)29(41)21-5-3-20(4-6-21)22-15-23-16-25(42-28(23)26(17-22)31(34,35)36)9-8-24(40)7-1-19-2-10-27(37)38-18-19/h1-7,10,15-18H,8-9,11-14H2,(H2,37,38)/b7-1+.

What are the key properties of (E)-1-(6-amino-3-pyridinyl)-5-[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(trifluoromethyl)-1-benzothiophen-2-yl]pent-1-en-3-one?

(E)-1-(6-amino-3-pyridinyl)-5-[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(trifluoromethyl)-1-benzothiophen-2-yl]pent-1-en-3-one has a molecular weight of 599.63 g/mol, XLogP of 7.65, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-(6-amino-3-pyridinyl)-5-[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(trifluoromethyl)-1-benzothiophen-2-yl]pent-1-en-3-one is sourced from PubChem (CID 162077706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).