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

C60H61ClF2N8O5S2 — CID 158089229

IUPAC(E)-1-(6-amino-3-pyridinyl)-5-[5-[5-(4-fluoropiperidine-1-carbonyl)-2-pyridinyl]-7-methyl-1-benzothiophen-2-yl]pent-1-en-3-one;6-[2-[(E)-5-(6-amino-3-pyridinyl)-3-oxopent-4-enyl]-7-methyl-1-benzothiophen-5-yl]pyridine-3-carboxylic acid;4-fluoropiperidine;hydrochloride
SMILESCc1cc(-c2ccc(C(=O)N3CCC(F)CC3)cn2)cc2cc(CCC(=O)/C=C/c3ccc(N)nc3)sc12.Cc1cc(-c2ccc(C(=O)O)cn2)cc2cc(CCC(=O)/C=C/c3ccc(N)nc3)sc12.Cl.FC1CCNCC1
InChIInChI=1S/C30H29FN4O2S.C25H21N3O3S.C5H10FN.ClH/c1-19-14-22(27-8-4-21(18-33-27)30(37)35-12-10-24(31)11-13-35)15-23-16-26(38-29(19)23)7-6-25(36)5-2-20-3-9-28(32)34-17-20;1-15-10-18(22-8-4-17(14-27-22)25(30)31)11-19-12-21(32-24(15)19)7-6-20(29)5-2-16-3-9-23(26)28-13-16;6-5-1-3-7-4-2-5;/h2-5,8-9,14-18,24H,6-7,10-13H2,1H3,(H2,32,34);2-5,8-14H,6-7H2,1H3,(H2,26,28)(H,30,31);5,7H,1-4H2;1H/b2*5-2+;;
InChIKeyVLLVXDGSLIXVOD-ILOGJSRHSA-N
MW1111.78 g/mol
LogP12.33
Rot. Bonds14

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

(E)-1-(6-amino-3-pyridinyl)-5-[5-[5-(4-fluoropiperidine-1-carbonyl)-2-pyridinyl]-7-methyl-1-benzothiophen-2-yl]pent-1-en-3-one;6-[2-[(E)-5-(6-amino-3-pyridinyl)-3-oxopent-4-enyl]-7-methyl-1-benzothiophen-5-yl]pyridine-3-carboxylic acid;4-fluoropiperidine;hydrochloride (PubChem CID 158089229) has the molecular formula C60H61ClF2N8O5S2 and a molecular weight of 1111.78 g/mol. Its IUPAC name is (E)-1-(6-amino-3-pyridinyl)-5-[5-[5-(4-fluoropiperidine-1-carbonyl)-2-pyridinyl]-7-methyl-1-benzothiophen-2-yl]pent-1-en-3-one;6-[2-[(E)-5-(6-amino-3-pyridinyl)-3-oxopent-4-enyl]-7-methyl-1-benzothiophen-5-yl]pyridine-3-carboxylic acid;4-fluoropiperidine;hydrochloride.

Molecular Properties

Compound Name(E)-1-(6-amino-3-pyridinyl)-5-[5-[5-(4-fluoropiperidine-1-carbonyl)-2-pyridinyl]-7-methyl-1-benzothiophen-2-yl]pent-1-en-3-one;6-[2-[(E)-5-(6-amino-3-pyridinyl)-3-oxopent-4-enyl]-7-methyl-1-benzothiophen-5-yl]pyridine-3-carboxylic acid;4-fluoropiperidine;hydrochloride
PubChem CID158089229
Molecular FormulaC60H61ClF2N8O5S2
Molecular Weight1111.78 g/mol
Exact Mass1110.39
IUPAC Name(E)-1-(6-amino-3-pyridinyl)-5-[5-[5-(4-fluoropiperidine-1-carbonyl)-2-pyridinyl]-7-methyl-1-benzothiophen-2-yl]pent-1-en-3-one;6-[2-[(E)-5-(6-amino-3-pyridinyl)-3-oxopent-4-enyl]-7-methyl-1-benzothiophen-5-yl]pyridine-3-carboxylic acid;4-fluoropiperidine;hydrochloride
SMILESCc1cc(-c2ccc(C(=O)N3CCC(F)CC3)cn2)cc2cc(CCC(=O)/C=C/c3ccc(N)nc3)sc12.Cc1cc(-c2ccc(C(=O)O)cn2)cc2cc(CCC(=O)/C=C/c3ccc(N)nc3)sc12.Cl.FC1CCNCC1
InChIInChI=1S/C30H29FN4O2S.C25H21N3O3S.C5H10FN.ClH/c1-19-14-22(27-8-4-21(18-33-27)30(37)35-12-10-24(31)11-13-35)15-23-16-26(38-29(19)23)7-6-25(36)5-2-20-3-9-28(32)34-17-20;1-15-10-18(22-8-4-17(14-27-22)25(30)31)11-19-12-21(32-24(15)19)7-6-20(29)5-2-16-3-9-23(26)28-13-16;6-5-1-3-7-4-2-5;/h2-5,8-9,14-18,24H,6-7,10-13H2,1H3,(H2,32,34);2-5,8-14H,6-7H2,1H3,(H2,26,28)(H,30,31);5,7H,1-4H2;1H/b2*5-2+;;
InChIKeyVLLVXDGSLIXVOD-ILOGJSRHSA-N
XLogP12.33
TPSA207.38 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001111.78
LogP ≤ 512.33
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-(4-fluoropiperidine-1-carbonyl)-2-pyridinyl]-7-methyl-1-benzothiophen-2-yl]pent-1-en-3-one;6-[2-[(E)-5-(6-amino-3-pyridinyl)-3-oxopent-4-enyl]-7-methyl-1-benzothiophen-5-yl]pyridine-3-carboxylic acid;4-fluoropiperidine;hydrochloride with MolForge

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Launch Full Analysis

Related Compounds

(E)-1-(6-amino-3-pyridinyl)-5-[5-[4-[(3S)-3-fluoropyrrolidine-1-carbonyl]phenyl]-7-methyl-1-benzothiophen-2-yl]pent-1-en-3-one
CID 160771847
(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
(E)-1-(6-amino-3-pyridinyl)-5-[5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-7-methyl-1H-indol-2-yl]pent-1-en-3-one
CID 158527887
(E)-1-(6-amino-3-pyridinyl)-5-[5-[5-[3-hydroxy-3-(trifluoromethyl)pyrrolidine-1-carbonyl]-2-pyridinyl]-7-methyl-1-benzofuran-2-yl]pent-1-en-3-one;6-[2-[(E)-5-(6-amino-3-pyridinyl)-3-oxopent-4-enyl]-7-methyl-1-benzofuran-5-yl]pyridine-3-carboxylic acid;3-(trifluoromethyl)pyrrolidin-3-ol
CID 158815583
(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
(E)-1-(6-amino-3-pyridinyl)-5-[7-methoxy-5-[5-(piperazine-1-carbonyl)-2-pyridinyl]-1-benzofuran-2-yl]pent-1-en-3-one;6-[2-[(E)-5-(6-amino-3-pyridinyl)-3-oxopent-4-enyl]-7-methoxy-1-benzofuran-5-yl]pyridine-3-carboxylic acid;tert-butyl piperazine-1-carboxylate;methane
CID 158595367
(E)-1-(6-amino-3-pyridinyl)-5-[5-[4-[4-hydroxy-4-(trifluoromethyl)piperidine-1-carbonyl]phenyl]-7-methyl-1-benzofuran-2-yl]pent-1-en-3-one;4-[2-[(E)-5-(6-amino-3-pyridinyl)-3-oxopent-4-enyl]-7-methyl-1-benzofuran-5-yl]benzoic acid;4-(trifluoromethyl)piperidin-4-ol
CID 158156171
(E)-1-(6-amino-3-pyridinyl)-5-[7-chloro-5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-1-benzofuran-2-yl]pent-1-en-3-one
CID 160967384
(E)-1-(6-amino-3-pyridinyl)-5-[7-methyl-5-[5-(morpholine-4-carbonyl)pyrimidin-2-yl]-1-benzofuran-2-yl]pent-1-en-3-one
CID 159029436
(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
(E)-1-(6-amino-3-pyridinyl)-5-[5-[5-[3-hydroxy-3-(trifluoromethyl)azetidine-1-carbonyl]-2-pyridinyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]pent-1-en-3-one
CID 158347806
(E)-1-(6-amino-3-pyridinyl)-5-[5-[4-(3,3-difluoropyrrolidine-1-carbonyl)phenyl]-7-methyl-1-benzofuran-2-yl]pent-1-en-3-one
CID 158113001

Frequently Asked Questions

What is the IUPAC name of (E)-1-(6-amino-3-pyridinyl)-5-[5-[5-(4-fluoropiperidine-1-carbonyl)-2-pyridinyl]-7-methyl-1-benzothiophen-2-yl]pent-1-en-3-one;6-[2-[(E)-5-(6-amino-3-pyridinyl)-3-oxopent-4-enyl]-7-methyl-1-benzothiophen-5-yl]pyridine-3-carboxylic acid;4-fluoropiperidine;hydrochloride?
The IUPAC name of (E)-1-(6-amino-3-pyridinyl)-5-[5-[5-(4-fluoropiperidine-1-carbonyl)-2-pyridinyl]-7-methyl-1-benzothiophen-2-yl]pent-1-en-3-one;6-[2-[(E)-5-(6-amino-3-pyridinyl)-3-oxopent-4-enyl]-7-methyl-1-benzothiophen-5-yl]pyridine-3-carboxylic acid;4-fluoropiperidine;hydrochloride (CID 158089229) is (E)-1-(6-amino-3-pyridinyl)-5-[5-[5-(4-fluoropiperidine-1-carbonyl)-2-pyridinyl]-7-methyl-1-benzothiophen-2-yl]pent-1-en-3-one;6-[2-[(E)-5-(6-amino-3-pyridinyl)-3-oxopent-4-enyl]-7-methyl-1-benzothiophen-5-yl]pyridine-3-carboxylic acid;4-fluoropiperidine;hydrochloride.
What is the SMILES notation for (E)-1-(6-amino-3-pyridinyl)-5-[5-[5-(4-fluoropiperidine-1-carbonyl)-2-pyridinyl]-7-methyl-1-benzothiophen-2-yl]pent-1-en-3-one;6-[2-[(E)-5-(6-amino-3-pyridinyl)-3-oxopent-4-enyl]-7-methyl-1-benzothiophen-5-yl]pyridine-3-carboxylic acid;4-fluoropiperidine;hydrochloride?
The canonical SMILES for (E)-1-(6-amino-3-pyridinyl)-5-[5-[5-(4-fluoropiperidine-1-carbonyl)-2-pyridinyl]-7-methyl-1-benzothiophen-2-yl]pent-1-en-3-one;6-[2-[(E)-5-(6-amino-3-pyridinyl)-3-oxopent-4-enyl]-7-methyl-1-benzothiophen-5-yl]pyridine-3-carboxylic acid;4-fluoropiperidine;hydrochloride is Cc1cc(-c2ccc(C(=O)N3CCC(F)CC3)cn2)cc2cc(CCC(=O)/C=C/c3ccc(N)nc3)sc12.Cc1cc(-c2ccc(C(=O)O)cn2)cc2cc(CCC(=O)/C=C/c3ccc(N)nc3)sc12.Cl.FC1CCNCC1.
What is the InChIKey of (E)-1-(6-amino-3-pyridinyl)-5-[5-[5-(4-fluoropiperidine-1-carbonyl)-2-pyridinyl]-7-methyl-1-benzothiophen-2-yl]pent-1-en-3-one;6-[2-[(E)-5-(6-amino-3-pyridinyl)-3-oxopent-4-enyl]-7-methyl-1-benzothiophen-5-yl]pyridine-3-carboxylic acid;4-fluoropiperidine;hydrochloride?
The InChIKey is VLLVXDGSLIXVOD-ILOGJSRHSA-N. The full InChI is InChI=1S/C30H29FN4O2S.C25H21N3O3S.C5H10FN.ClH/c1-19-14-22(27-8-4-21(18-33-27)30(37)35-12-10-24(31)11-13-35)15-23-16-26(38-29(19)23)7-6-25(36)5-2-20-3-9-28(32)34-17-20;1-15-10-18(22-8-4-17(14-27-22)25(30)31)11-19-12-21(32-24(15)19)7-6-20(29)5-2-16-3-9-23(26)28-13-16;6-5-1-3-7-4-2-5;/h2-5,8-9,14-18,24H,6-7,10-13H2,1H3,(H2,32,34);2-5,8-14H,6-7H2,1H3,(H2,26,28)(H,30,31);5,7H,1-4H2;1H/b2*5-2+;;.
What are the key properties of (E)-1-(6-amino-3-pyridinyl)-5-[5-[5-(4-fluoropiperidine-1-carbonyl)-2-pyridinyl]-7-methyl-1-benzothiophen-2-yl]pent-1-en-3-one;6-[2-[(E)-5-(6-amino-3-pyridinyl)-3-oxopent-4-enyl]-7-methyl-1-benzothiophen-5-yl]pyridine-3-carboxylic acid;4-fluoropiperidine;hydrochloride?
(E)-1-(6-amino-3-pyridinyl)-5-[5-[5-(4-fluoropiperidine-1-carbonyl)-2-pyridinyl]-7-methyl-1-benzothiophen-2-yl]pent-1-en-3-one;6-[2-[(E)-5-(6-amino-3-pyridinyl)-3-oxopent-4-enyl]-7-methyl-1-benzothiophen-5-yl]pyridine-3-carboxylic acid;4-fluoropiperidine;hydrochloride has a molecular weight of 1111.78 g/mol, XLogP of 12.33, 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-(4-fluoropiperidine-1-carbonyl)-2-pyridinyl]-7-methyl-1-benzothiophen-2-yl]pent-1-en-3-one;6-[2-[(E)-5-(6-amino-3-pyridinyl)-3-oxopent-4-enyl]-7-methyl-1-benzothiophen-5-yl]pyridine-3-carboxylic acid;4-fluoropiperidine;hydrochloride is sourced from PubChem (CID 158089229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).