(E)-3-(6-amino-3-pyridinyl)-N-[[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(trifluoromethyl)-1-benzothiophen-2-yl]methyl]prop-2-enamide

C30H25F5N4O2S — CID 121428194

About (E)-3-(6-amino-3-pyridinyl)-N-[[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(trifluoromethyl)-1-benzothiophen-2-yl]methyl]prop-2-enamide

(E)-3-(6-amino-3-pyridinyl)-N-[[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(trifluoromethyl)-1-benzothiophen-2-yl]methyl]prop-2-enamide (PubChem CID 121428194) has the molecular formula C30H25F5N4O2S and a molecular weight of 600.61 g/mol. Its IUPAC name is (E)-3-(6-amino-3-pyridinyl)-N-[[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(trifluoromethyl)-1-benzothiophen-2-yl]methyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-(6-amino-3-pyridinyl)-N-[[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(trifluoromethyl)-1-benzothiophen-2-yl]methyl]prop-2-enamide
• PubChem CID: 121428194
• Molecular Formula: C30H25F5N4O2S
• Molecular Weight: 600.61 g/mol
• Exact Mass: 600.16
• IUPAC Name: (E)-3-(6-amino-3-pyridinyl)-N-[[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(trifluoromethyl)-1-benzothiophen-2-yl]methyl]prop-2-enamide
• SMILES: Nc1ccc(/C=C/C(=O)NCc2cc3cc(-c4ccc(C(=O)N5CCC(F)(F)CC5)cc4)cc(C(F)(F)F)c3s2)cn1
• InChI: InChI=1S/C30H25F5N4O2S/c31-29(32)9-11-39(12-10-29)28(41)20-5-3-19(4-6-20)21-13-22-14-23(42-27(22)24(15-21)30(33,34)35)17-38-26(40)8-2-18-1-7-25(36)37-16-18/h1-8,13-16H,9-12,17H2,(H2,36,37)(H,38,40)/b8-2+
• InChIKey: HAFOZJWPMOEWAQ-KRXBUXKQSA-N
• XLogP: 6.77
• TPSA: 88.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.61
LogP ≤ 5	6.77
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)-3-(6-amino-3-pyridinyl)-N-[[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(trifluoromethyl)-1-benzothiophen-2-yl]methyl]prop-2-enamide?

The IUPAC name of (E)-3-(6-amino-3-pyridinyl)-N-[[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(trifluoromethyl)-1-benzothiophen-2-yl]methyl]prop-2-enamide (CID 121428194) is (E)-3-(6-amino-3-pyridinyl)-N-[[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(trifluoromethyl)-1-benzothiophen-2-yl]methyl]prop-2-enamide.

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

The canonical SMILES for (E)-3-(6-amino-3-pyridinyl)-N-[[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(trifluoromethyl)-1-benzothiophen-2-yl]methyl]prop-2-enamide is Nc1ccc(/C=C/C(=O)NCc2cc3cc(-c4ccc(C(=O)N5CCC(F)(F)CC5)cc4)cc(C(F)(F)F)c3s2)cn1.

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

The InChIKey is HAFOZJWPMOEWAQ-KRXBUXKQSA-N. The full InChI is InChI=1S/C30H25F5N4O2S/c31-29(32)9-11-39(12-10-29)28(41)20-5-3-19(4-6-20)21-13-22-14-23(42-27(22)24(15-21)30(33,34)35)17-38-26(40)8-2-18-1-7-25(36)37-16-18/h1-8,13-16H,9-12,17H2,(H2,36,37)(H,38,40)/b8-2+.

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

(E)-3-(6-amino-3-pyridinyl)-N-[[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(trifluoromethyl)-1-benzothiophen-2-yl]methyl]prop-2-enamide has a molecular weight of 600.61 g/mol, XLogP of 6.77, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-(6-amino-3-pyridinyl)-N-[[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(trifluoromethyl)-1-benzothiophen-2-yl]methyl]prop-2-enamide is sourced from PubChem (CID 121428194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).