(E)-1-(6-amino-3-pyridinyl)-5-[5-[4-(3,3-difluoroazetidine-1-carbonyl)phenyl]-7-methyl-1-benzothiophen-2-yl]pent-1-en-3-one;4-[2-[(E)-5-(6-amino-3-pyridinyl)-3-oxopent-4-enyl]-7-methyl-1-benzothiophen-5-yl]benzoic acid;3,3-difluoroazetidine;hydrochloride

C58H53ClF4N6O5S2 — CID 160993311

About (E)-1-(6-amino-3-pyridinyl)-5-[5-[4-(3,3-difluoroazetidine-1-carbonyl)phenyl]-7-methyl-1-benzothiophen-2-yl]pent-1-en-3-one;4-[2-[(E)-5-(6-amino-3-pyridinyl)-3-oxopent-4-enyl]-7-methyl-1-benzothiophen-5-yl]benzoic acid;3,3-difluoroazetidine;hydrochloride

(E)-1-(6-amino-3-pyridinyl)-5-[5-[4-(3,3-difluoroazetidine-1-carbonyl)phenyl]-7-methyl-1-benzothiophen-2-yl]pent-1-en-3-one;4-[2-[(E)-5-(6-amino-3-pyridinyl)-3-oxopent-4-enyl]-7-methyl-1-benzothiophen-5-yl]benzoic acid;3,3-difluoroazetidine;hydrochloride (PubChem CID 160993311) has the molecular formula C58H53ClF4N6O5S2 and a molecular weight of 1089.68 g/mol. Its IUPAC name is (E)-1-(6-amino-3-pyridinyl)-5-[5-[4-(3,3-difluoroazetidine-1-carbonyl)phenyl]-7-methyl-1-benzothiophen-2-yl]pent-1-en-3-one;4-[2-[(E)-5-(6-amino-3-pyridinyl)-3-oxopent-4-enyl]-7-methyl-1-benzothiophen-5-yl]benzoic acid;3,3-difluoroazetidine;hydrochloride.

Molecular Properties

• Compound Name: (E)-1-(6-amino-3-pyridinyl)-5-[5-[4-(3,3-difluoroazetidine-1-carbonyl)phenyl]-7-methyl-1-benzothiophen-2-yl]pent-1-en-3-one;4-[2-[(E)-5-(6-amino-3-pyridinyl)-3-oxopent-4-enyl]-7-methyl-1-benzothiophen-5-yl]benzoic acid;3,3-difluoroazetidine;hydrochloride
• PubChem CID: 160993311
• Molecular Formula: C58H53ClF4N6O5S2
• Molecular Weight: 1089.68 g/mol
• Exact Mass: 1088.31
• IUPAC Name: (E)-1-(6-amino-3-pyridinyl)-5-[5-[4-(3,3-difluoroazetidine-1-carbonyl)phenyl]-7-methyl-1-benzothiophen-2-yl]pent-1-en-3-one;4-[2-[(E)-5-(6-amino-3-pyridinyl)-3-oxopent-4-enyl]-7-methyl-1-benzothiophen-5-yl]benzoic acid;3,3-difluoroazetidine;hydrochloride
• SMILES: Cc1cc(-c2ccc(C(=O)N3CC(F)(F)C3)cc2)cc2cc(CCC(=O)/C=C/c3ccc(N)nc3)sc12.Cc1cc(-c2ccc(C(=O)O)cc2)cc2cc(CCC(=O)/C=C/c3ccc(N)nc3)sc12.Cl.FC1(F)CNC1
• InChI: InChI=1S/C29H25F2N3O2S.C26H22N2O3S.C3H5F2N.ClH/c1-18-12-22(20-4-6-21(7-5-20)28(36)34-16-29(30,31)17-34)13-23-14-25(37-27(18)23)10-9-24(35)8-2-19-3-11-26(32)33-15-19;1-16-12-20(18-4-6-19(7-5-18)26(30)31)13-21-14-23(32-25(16)21)10-9-22(29)8-2-17-3-11-24(27)28-15-17;4-3(5)1-6-2-3;/h2-8,11-15H,9-10,16-17H2,1H3,(H2,32,33);2-8,11-15H,9-10H2,1H3,(H2,27,28)(H,30,31);6H,1-2H2;1H/b2*8-2+
• InChIKey: HAERYKFKLLCVPB-DPGNIVQXSA-N
• XLogP: 12.57
• TPSA: 181.60 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1089.68
LogP ≤ 5	12.57
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

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-(3,3-difluoroazetidine-1-carbonyl)phenyl]-7-methyl-1-benzothiophen-2-yl]pent-1-en-3-one;4-[2-[(E)-5-(6-amino-3-pyridinyl)-3-oxopent-4-enyl]-7-methyl-1-benzothiophen-5-yl]benzoic acid;3,3-difluoroazetidine;hydrochloride?

The IUPAC name of (E)-1-(6-amino-3-pyridinyl)-5-[5-[4-(3,3-difluoroazetidine-1-carbonyl)phenyl]-7-methyl-1-benzothiophen-2-yl]pent-1-en-3-one;4-[2-[(E)-5-(6-amino-3-pyridinyl)-3-oxopent-4-enyl]-7-methyl-1-benzothiophen-5-yl]benzoic acid;3,3-difluoroazetidine;hydrochloride (CID 160993311) is (E)-1-(6-amino-3-pyridinyl)-5-[5-[4-(3,3-difluoroazetidine-1-carbonyl)phenyl]-7-methyl-1-benzothiophen-2-yl]pent-1-en-3-one;4-[2-[(E)-5-(6-amino-3-pyridinyl)-3-oxopent-4-enyl]-7-methyl-1-benzothiophen-5-yl]benzoic acid;3,3-difluoroazetidine;hydrochloride.

What is the SMILES notation for (E)-1-(6-amino-3-pyridinyl)-5-[5-[4-(3,3-difluoroazetidine-1-carbonyl)phenyl]-7-methyl-1-benzothiophen-2-yl]pent-1-en-3-one;4-[2-[(E)-5-(6-amino-3-pyridinyl)-3-oxopent-4-enyl]-7-methyl-1-benzothiophen-5-yl]benzoic acid;3,3-difluoroazetidine;hydrochloride?

The canonical SMILES for (E)-1-(6-amino-3-pyridinyl)-5-[5-[4-(3,3-difluoroazetidine-1-carbonyl)phenyl]-7-methyl-1-benzothiophen-2-yl]pent-1-en-3-one;4-[2-[(E)-5-(6-amino-3-pyridinyl)-3-oxopent-4-enyl]-7-methyl-1-benzothiophen-5-yl]benzoic acid;3,3-difluoroazetidine;hydrochloride is Cc1cc(-c2ccc(C(=O)N3CC(F)(F)C3)cc2)cc2cc(CCC(=O)/C=C/c3ccc(N)nc3)sc12.Cc1cc(-c2ccc(C(=O)O)cc2)cc2cc(CCC(=O)/C=C/c3ccc(N)nc3)sc12.Cl.FC1(F)CNC1.

What is the InChIKey of (E)-1-(6-amino-3-pyridinyl)-5-[5-[4-(3,3-difluoroazetidine-1-carbonyl)phenyl]-7-methyl-1-benzothiophen-2-yl]pent-1-en-3-one;4-[2-[(E)-5-(6-amino-3-pyridinyl)-3-oxopent-4-enyl]-7-methyl-1-benzothiophen-5-yl]benzoic acid;3,3-difluoroazetidine;hydrochloride?

The InChIKey is HAERYKFKLLCVPB-DPGNIVQXSA-N. The full InChI is InChI=1S/C29H25F2N3O2S.C26H22N2O3S.C3H5F2N.ClH/c1-18-12-22(20-4-6-21(7-5-20)28(36)34-16-29(30,31)17-34)13-23-14-25(37-27(18)23)10-9-24(35)8-2-19-3-11-26(32)33-15-19;1-16-12-20(18-4-6-19(7-5-18)26(30)31)13-21-14-23(32-25(16)21)10-9-22(29)8-2-17-3-11-24(27)28-15-17;4-3(5)1-6-2-3;/h2-8,11-15H,9-10,16-17H2,1H3,(H2,32,33);2-8,11-15H,9-10H2,1H3,(H2,27,28)(H,30,31);6H,1-2H2;1H/b2*8-2+;;.

What are the key properties of (E)-1-(6-amino-3-pyridinyl)-5-[5-[4-(3,3-difluoroazetidine-1-carbonyl)phenyl]-7-methyl-1-benzothiophen-2-yl]pent-1-en-3-one;4-[2-[(E)-5-(6-amino-3-pyridinyl)-3-oxopent-4-enyl]-7-methyl-1-benzothiophen-5-yl]benzoic acid;3,3-difluoroazetidine;hydrochloride?

(E)-1-(6-amino-3-pyridinyl)-5-[5-[4-(3,3-difluoroazetidine-1-carbonyl)phenyl]-7-methyl-1-benzothiophen-2-yl]pent-1-en-3-one;4-[2-[(E)-5-(6-amino-3-pyridinyl)-3-oxopent-4-enyl]-7-methyl-1-benzothiophen-5-yl]benzoic acid;3,3-difluoroazetidine;hydrochloride has a molecular weight of 1089.68 g/mol, XLogP of 12.57, 14 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-(6-amino-3-pyridinyl)-5-[5-[4-(3,3-difluoroazetidine-1-carbonyl)phenyl]-7-methyl-1-benzothiophen-2-yl]pent-1-en-3-one;4-[2-[(E)-5-(6-amino-3-pyridinyl)-3-oxopent-4-enyl]-7-methyl-1-benzothiophen-5-yl]benzoic acid;3,3-difluoroazetidine;hydrochloride is sourced from PubChem (CID 160993311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).