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

C56H45ClF10N8O5S2 — CID 159223006

IUPAC(E)-1-(6-amino-3-pyridinyl)-5-[5-[5-(3,3-difluoroazetidine-1-carbonyl)-2-pyridinyl]-7-(trifluoromethyl)-1-benzothiophen-2-yl]pent-1-en-3-one;6-[2-[(E)-5-(6-amino-3-pyridinyl)-3-oxopent-4-enyl]-7-(trifluoromethyl)-1-benzothiophen-5-yl]pyridine-3-carboxylic acid;3,3-difluoroazetidine;hydrochloride
SMILESCl.FC1(F)CNC1.Nc1ccc(/C=C/C(=O)CCc2cc3cc(-c4ccc(C(=O)N5CC(F)(F)C5)cn4)cc(C(F)(F)F)c3s2)cn1.Nc1ccc(/C=C/C(=O)CCc2cc3cc(-c4ccc(C(=O)O)cn4)cc(C(F)(F)F)c3s2)cn1
InChIInChI=1S/C28H21F5N4O2S.C25H18F3N3O3S.C3H5F2N.ClH/c29-27(30)14-37(15-27)26(39)17-3-7-23(35-13-17)18-9-19-10-21(40-25(19)22(11-18)28(31,32)33)6-5-20(38)4-1-16-2-8-24(34)36-12-16;26-25(27,28)20-11-16(21-7-3-15(13-30-21)24(33)34)9-17-10-19(35-23(17)20)6-5-18(32)4-1-14-2-8-22(29)31-12-14;4-3(5)1-6-2-3;/h1-4,7-13H,5-6,14-15H2,(H2,34,36);1-4,7-13H,5-6H2,(H2,29,31)(H,33,34);6H,1-2H2;1H/b2*4-1+;;
InChIKeyGSXVOUNFRXAFIL-NASGCGLSSA-N
MW1199.59 g/mol
LogP12.78
Rot. Bonds14

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

(E)-1-(6-amino-3-pyridinyl)-5-[5-[5-(3,3-difluoroazetidine-1-carbonyl)-2-pyridinyl]-7-(trifluoromethyl)-1-benzothiophen-2-yl]pent-1-en-3-one;6-[2-[(E)-5-(6-amino-3-pyridinyl)-3-oxopent-4-enyl]-7-(trifluoromethyl)-1-benzothiophen-5-yl]pyridine-3-carboxylic acid;3,3-difluoroazetidine;hydrochloride (PubChem CID 159223006) has the molecular formula C56H45ClF10N8O5S2 and a molecular weight of 1199.59 g/mol. Its IUPAC name is (E)-1-(6-amino-3-pyridinyl)-5-[5-[5-(3,3-difluoroazetidine-1-carbonyl)-2-pyridinyl]-7-(trifluoromethyl)-1-benzothiophen-2-yl]pent-1-en-3-one;6-[2-[(E)-5-(6-amino-3-pyridinyl)-3-oxopent-4-enyl]-7-(trifluoromethyl)-1-benzothiophen-5-yl]pyridine-3-carboxylic acid;3,3-difluoroazetidine;hydrochloride.

Molecular Properties

Compound Name(E)-1-(6-amino-3-pyridinyl)-5-[5-[5-(3,3-difluoroazetidine-1-carbonyl)-2-pyridinyl]-7-(trifluoromethyl)-1-benzothiophen-2-yl]pent-1-en-3-one;6-[2-[(E)-5-(6-amino-3-pyridinyl)-3-oxopent-4-enyl]-7-(trifluoromethyl)-1-benzothiophen-5-yl]pyridine-3-carboxylic acid;3,3-difluoroazetidine;hydrochloride
PubChem CID159223006
Molecular FormulaC56H45ClF10N8O5S2
Molecular Weight1199.59 g/mol
Exact Mass1198.25
IUPAC Name(E)-1-(6-amino-3-pyridinyl)-5-[5-[5-(3,3-difluoroazetidine-1-carbonyl)-2-pyridinyl]-7-(trifluoromethyl)-1-benzothiophen-2-yl]pent-1-en-3-one;6-[2-[(E)-5-(6-amino-3-pyridinyl)-3-oxopent-4-enyl]-7-(trifluoromethyl)-1-benzothiophen-5-yl]pyridine-3-carboxylic acid;3,3-difluoroazetidine;hydrochloride
SMILESCl.FC1(F)CNC1.Nc1ccc(/C=C/C(=O)CCc2cc3cc(-c4ccc(C(=O)N5CC(F)(F)C5)cn4)cc(C(F)(F)F)c3s2)cn1.Nc1ccc(/C=C/C(=O)CCc2cc3cc(-c4ccc(C(=O)O)cn4)cc(C(F)(F)F)c3s2)cn1
InChIInChI=1S/C28H21F5N4O2S.C25H18F3N3O3S.C3H5F2N.ClH/c29-27(30)14-37(15-27)26(39)17-3-7-23(35-13-17)18-9-19-10-21(40-25(19)22(11-18)28(31,32)33)6-5-20(38)4-1-16-2-8-24(34)36-12-16;26-25(27,28)20-11-16(21-7-3-15(13-30-21)24(33)34)9-17-10-19(35-23(17)20)6-5-18(32)4-1-14-2-8-22(29)31-12-14;4-3(5)1-6-2-3;/h1-4,7-13H,5-6,14-15H2,(H2,34,36);1-4,7-13H,5-6H2,(H2,29,31)(H,33,34);6H,1-2H2;1H/b2*4-1+;;
InChIKeyGSXVOUNFRXAFIL-NASGCGLSSA-N
XLogP12.78
TPSA207.38 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001199.59
LogP ≤ 512.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-1-(6-amino-3-pyridinyl)-5-[5-[5-(3,3-difluoroazetidine-1-carbonyl)-2-pyridinyl]-7-(trifluoromethyl)-1-benzothiophen-2-yl]pent-1-en-3-one;6-[2-[(E)-5-(6-amino-3-pyridinyl)-3-oxopent-4-enyl]-7-(trifluoromethyl)-1-benzothiophen-5-yl]pyridine-3-carboxylic acid;3,3-difluoroazetidine;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-1-(6-amino-3-pyridinyl)-5-[5-[5-(3,3-difluoroazetidine-1-carbonyl)-2-pyridinyl]-7-(trifluoromethyl)-1-benzothiophen-2-yl]pent-1-en-3-one;6-[2-[(E)-5-(6-amino-3-pyridinyl)-3-oxopent-4-enyl]-7-(trifluoromethyl)-1-benzothiophen-5-yl]pyridine-3-carboxylic acid;3,3-difluoroazetidine;hydrochloride?
The IUPAC name of (E)-1-(6-amino-3-pyridinyl)-5-[5-[5-(3,3-difluoroazetidine-1-carbonyl)-2-pyridinyl]-7-(trifluoromethyl)-1-benzothiophen-2-yl]pent-1-en-3-one;6-[2-[(E)-5-(6-amino-3-pyridinyl)-3-oxopent-4-enyl]-7-(trifluoromethyl)-1-benzothiophen-5-yl]pyridine-3-carboxylic acid;3,3-difluoroazetidine;hydrochloride (CID 159223006) is (E)-1-(6-amino-3-pyridinyl)-5-[5-[5-(3,3-difluoroazetidine-1-carbonyl)-2-pyridinyl]-7-(trifluoromethyl)-1-benzothiophen-2-yl]pent-1-en-3-one;6-[2-[(E)-5-(6-amino-3-pyridinyl)-3-oxopent-4-enyl]-7-(trifluoromethyl)-1-benzothiophen-5-yl]pyridine-3-carboxylic acid;3,3-difluoroazetidine;hydrochloride.
What is the SMILES notation for (E)-1-(6-amino-3-pyridinyl)-5-[5-[5-(3,3-difluoroazetidine-1-carbonyl)-2-pyridinyl]-7-(trifluoromethyl)-1-benzothiophen-2-yl]pent-1-en-3-one;6-[2-[(E)-5-(6-amino-3-pyridinyl)-3-oxopent-4-enyl]-7-(trifluoromethyl)-1-benzothiophen-5-yl]pyridine-3-carboxylic acid;3,3-difluoroazetidine;hydrochloride?
The canonical SMILES for (E)-1-(6-amino-3-pyridinyl)-5-[5-[5-(3,3-difluoroazetidine-1-carbonyl)-2-pyridinyl]-7-(trifluoromethyl)-1-benzothiophen-2-yl]pent-1-en-3-one;6-[2-[(E)-5-(6-amino-3-pyridinyl)-3-oxopent-4-enyl]-7-(trifluoromethyl)-1-benzothiophen-5-yl]pyridine-3-carboxylic acid;3,3-difluoroazetidine;hydrochloride is Cl.FC1(F)CNC1.Nc1ccc(/C=C/C(=O)CCc2cc3cc(-c4ccc(C(=O)N5CC(F)(F)C5)cn4)cc(C(F)(F)F)c3s2)cn1.Nc1ccc(/C=C/C(=O)CCc2cc3cc(-c4ccc(C(=O)O)cn4)cc(C(F)(F)F)c3s2)cn1.
What is the InChIKey of (E)-1-(6-amino-3-pyridinyl)-5-[5-[5-(3,3-difluoroazetidine-1-carbonyl)-2-pyridinyl]-7-(trifluoromethyl)-1-benzothiophen-2-yl]pent-1-en-3-one;6-[2-[(E)-5-(6-amino-3-pyridinyl)-3-oxopent-4-enyl]-7-(trifluoromethyl)-1-benzothiophen-5-yl]pyridine-3-carboxylic acid;3,3-difluoroazetidine;hydrochloride?
The InChIKey is GSXVOUNFRXAFIL-NASGCGLSSA-N. The full InChI is InChI=1S/C28H21F5N4O2S.C25H18F3N3O3S.C3H5F2N.ClH/c29-27(30)14-37(15-27)26(39)17-3-7-23(35-13-17)18-9-19-10-21(40-25(19)22(11-18)28(31,32)33)6-5-20(38)4-1-16-2-8-24(34)36-12-16;26-25(27,28)20-11-16(21-7-3-15(13-30-21)24(33)34)9-17-10-19(35-23(17)20)6-5-18(32)4-1-14-2-8-22(29)31-12-14;4-3(5)1-6-2-3;/h1-4,7-13H,5-6,14-15H2,(H2,34,36);1-4,7-13H,5-6H2,(H2,29,31)(H,33,34);6H,1-2H2;1H/b2*4-1+;;.
What are the key properties of (E)-1-(6-amino-3-pyridinyl)-5-[5-[5-(3,3-difluoroazetidine-1-carbonyl)-2-pyridinyl]-7-(trifluoromethyl)-1-benzothiophen-2-yl]pent-1-en-3-one;6-[2-[(E)-5-(6-amino-3-pyridinyl)-3-oxopent-4-enyl]-7-(trifluoromethyl)-1-benzothiophen-5-yl]pyridine-3-carboxylic acid;3,3-difluoroazetidine;hydrochloride?
(E)-1-(6-amino-3-pyridinyl)-5-[5-[5-(3,3-difluoroazetidine-1-carbonyl)-2-pyridinyl]-7-(trifluoromethyl)-1-benzothiophen-2-yl]pent-1-en-3-one;6-[2-[(E)-5-(6-amino-3-pyridinyl)-3-oxopent-4-enyl]-7-(trifluoromethyl)-1-benzothiophen-5-yl]pyridine-3-carboxylic acid;3,3-difluoroazetidine;hydrochloride has a molecular weight of 1199.59 g/mol, XLogP of 12.78, 14 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(6-amino-3-pyridinyl)-5-[5-[5-(3,3-difluoroazetidine-1-carbonyl)-2-pyridinyl]-7-(trifluoromethyl)-1-benzothiophen-2-yl]pent-1-en-3-one;6-[2-[(E)-5-(6-amino-3-pyridinyl)-3-oxopent-4-enyl]-7-(trifluoromethyl)-1-benzothiophen-5-yl]pyridine-3-carboxylic acid;3,3-difluoroazetidine;hydrochloride is sourced from PubChem (CID 159223006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).