(E)-1-(6-amino-3-pyridinyl)-5-[5-[5-(3-fluoro-3-methylpyrrolidine-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-fluoro-3-methylpyrrolidine

C60H54F8N8O5S2 — CID 159760566

IUPAC(E)-1-(6-amino-3-pyridinyl)-5-[5-[5-(3-fluoro-3-methylpyrrolidine-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-fluoro-3-methylpyrrolidine
SMILESCC1(F)CCN(C(=O)c2ccc(-c3cc(C(F)(F)F)c4sc(CCC(=O)/C=C/c5ccc(N)nc5)cc4c3)nc2)C1.CC1(F)CCNC1.Nc1ccc(/C=C/C(=O)CCc2cc3cc(-c4ccc(C(=O)O)cn4)cc(C(F)(F)F)c3s2)cn1
InChIInChI=1S/C30H26F4N4O2S.C25H18F3N3O3S.C5H10FN/c1-29(31)10-11-38(17-29)28(40)19-4-8-25(36-16-19)20-12-21-13-23(41-27(21)24(14-20)30(32,33)34)7-6-22(39)5-2-18-3-9-26(35)37-15-18;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;1-5(6)2-3-7-4-5/h2-5,8-9,12-16H,6-7,10-11,17H2,1H3,(H2,35,37);1-4,7-13H,5-6H2,(H2,29,31)(H,33,34);7H,2-4H2,1H3/b5-2+;4-1+;
InChIKeyNEVBSZXVKLYTAV-OTBFOTFWSA-N
MW1183.26 g/mol
LogP13.33
Rot. Bonds14

About (E)-1-(6-amino-3-pyridinyl)-5-[5-[5-(3-fluoro-3-methylpyrrolidine-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-fluoro-3-methylpyrrolidine

(E)-1-(6-amino-3-pyridinyl)-5-[5-[5-(3-fluoro-3-methylpyrrolidine-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-fluoro-3-methylpyrrolidine (PubChem CID 159760566) has the molecular formula C60H54F8N8O5S2 and a molecular weight of 1183.26 g/mol. Its IUPAC name is (E)-1-(6-amino-3-pyridinyl)-5-[5-[5-(3-fluoro-3-methylpyrrolidine-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-fluoro-3-methylpyrrolidine.

Molecular Properties

Compound Name(E)-1-(6-amino-3-pyridinyl)-5-[5-[5-(3-fluoro-3-methylpyrrolidine-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-fluoro-3-methylpyrrolidine
PubChem CID159760566
Molecular FormulaC60H54F8N8O5S2
Molecular Weight1183.26 g/mol
Exact Mass1182.35
IUPAC Name(E)-1-(6-amino-3-pyridinyl)-5-[5-[5-(3-fluoro-3-methylpyrrolidine-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-fluoro-3-methylpyrrolidine
SMILESCC1(F)CCN(C(=O)c2ccc(-c3cc(C(F)(F)F)c4sc(CCC(=O)/C=C/c5ccc(N)nc5)cc4c3)nc2)C1.CC1(F)CCNC1.Nc1ccc(/C=C/C(=O)CCc2cc3cc(-c4ccc(C(=O)O)cn4)cc(C(F)(F)F)c3s2)cn1
InChIInChI=1S/C30H26F4N4O2S.C25H18F3N3O3S.C5H10FN/c1-29(31)10-11-38(17-29)28(40)19-4-8-25(36-16-19)20-12-21-13-23(41-27(21)24(14-20)30(32,33)34)7-6-22(39)5-2-18-3-9-26(35)37-15-18;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;1-5(6)2-3-7-4-5/h2-5,8-9,12-16H,6-7,10-11,17H2,1H3,(H2,35,37);1-4,7-13H,5-6H2,(H2,29,31)(H,33,34);7H,2-4H2,1H3/b5-2+;4-1+;
InChIKeyNEVBSZXVKLYTAV-OTBFOTFWSA-N
XLogP13.33
TPSA207.38 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms83
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001183.26
LogP ≤ 513.33
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-(3-fluoro-3-methylpyrrolidine-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-fluoro-3-methylpyrrolidine with MolForge

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Related Compounds

N-(2-hydroxyethyl)-6-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]pyridine-3-carboxamide;6-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]pyridine-3-carboxylic acid
CID 87302366
N-(2-amino-2-oxoethyl)-6-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]pyridine-3-carboxamide;6-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]pyridine-3-carboxylic acid
CID 87501391
6-[2-[[[(E)-3-(6-aminopyridin-3-yl)prop-2-enoyl]amino]methyl]-7-(trifluoromethyl)-1-benzothiophen-5-yl]pyridine-3-carboxylic acid
CID 121428146
methyl 6-[2-[[[(E)-3-(6-aminopyridin-3-yl)prop-2-enoyl]amino]methyl]-7-(trifluoromethyl)-1-benzothiophen-5-yl]pyridine-3-carboxylate
CID 121428200
6-[2-[[3-(6-Amino-3-pyridinyl)prop-2-enoylamino]methyl]-7-(trifluoromethyl)-1-benzothiophen-5-yl]pyridine-3-carboxylic acid
CID 132255606
Methyl 6-[2-[[3-(6-amino-3-pyridinyl)prop-2-enoylamino]methyl]-7-(trifluoromethyl)-1-benzothiophen-5-yl]pyridine-3-carboxylate
CID 132255640
6-[2-(formamidomethyl)-7-(trifluoromethyl)-1-benzothiophen-5-yl]pyridine-3-carboxylic acid;5-[(E)-prop-1-enyl]pyridin-2-amine
CID 145107119
lithium;(E)-1-(6-amino-3-pyridinyl)-5-[5-[5-[4-hydroxy-4-(trifluoromethyl)piperidine-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;(E)-3-(6-amino-3-pyridinyl)prop-2-enoic acid;dichloromethane;2-(2-ethyl-7-methyl-1-benzothiophen-5-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methyl 6-[2-(aminomethyl)-7-methyl-1-benzothiophen-5-yl]pyridine-3-carboxylate;methyl 6-[2-[(E)-5-(6-amino-3-pyridinyl)-3-oxopent-4-enyl]-7-methyl-1-benzothiophen-5-yl]pyridine-3-carboxylate;methyl 6-bromopyridine-3-carboxylate;methyl 6-(2-ethyl-7-methyl-1-benzothiophen-5-yl)pyridine-3-carboxylate;4-(trifluoromethyl)piperidin-4-ol;hydroxide;hydrochloride
CID 157248094
(E)-1-(6-amino-3-pyridinyl)-5-[5-[5-[3-hydroxy-3-(trifluoromethyl)pyrrolidine-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-(trifluoromethyl)pyrrolidin-3-ol
CID 157597635
(E)-1-(6-amino-3-pyridinyl)-5-[5-[4-(3-fluoro-3-methylpyrrolidine-1-carbonyl)phenyl]-7-(trifluoromethyl)-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-difluoropyrrolidine
CID 158691106
(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
[6-[2-(aminomethyl)-7-methyl-1-benzothiophen-5-yl]-3-pyridinyl]-(4,4-difluoropiperidin-1-yl)methanethione;(E)-1-(6-amino-3-pyridinyl)-5-[5-[5-(4,4-difluoropiperidine-1-carbothioyl)-2-pyridinyl]-7-methyl-1-benzothiophen-2-yl]pent-1-en-3-one;(E)-3-(6-amino-3-pyridinyl)prop-2-enoic acid;(4,4-difluoropiperidin-1-yl)-[6-(2-ethyl-7-methyl-1-benzothiophen-5-yl)-3-pyridinyl]methanethione;(4,4-difluoropiperidin-1-yl)-[6-(2-ethyl-7-methyl-1-benzothiophen-5-yl)-3-pyridinyl]methanone
CID 160019964

Frequently Asked Questions

What is the IUPAC name of (E)-1-(6-amino-3-pyridinyl)-5-[5-[5-(3-fluoro-3-methylpyrrolidine-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-fluoro-3-methylpyrrolidine?
The IUPAC name of (E)-1-(6-amino-3-pyridinyl)-5-[5-[5-(3-fluoro-3-methylpyrrolidine-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-fluoro-3-methylpyrrolidine (CID 159760566) is (E)-1-(6-amino-3-pyridinyl)-5-[5-[5-(3-fluoro-3-methylpyrrolidine-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-fluoro-3-methylpyrrolidine.
What is the SMILES notation for (E)-1-(6-amino-3-pyridinyl)-5-[5-[5-(3-fluoro-3-methylpyrrolidine-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-fluoro-3-methylpyrrolidine?
The canonical SMILES for (E)-1-(6-amino-3-pyridinyl)-5-[5-[5-(3-fluoro-3-methylpyrrolidine-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-fluoro-3-methylpyrrolidine is CC1(F)CCN(C(=O)c2ccc(-c3cc(C(F)(F)F)c4sc(CCC(=O)/C=C/c5ccc(N)nc5)cc4c3)nc2)C1.CC1(F)CCNC1.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-fluoro-3-methylpyrrolidine-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-fluoro-3-methylpyrrolidine?
The InChIKey is NEVBSZXVKLYTAV-OTBFOTFWSA-N. The full InChI is InChI=1S/C30H26F4N4O2S.C25H18F3N3O3S.C5H10FN/c1-29(31)10-11-38(17-29)28(40)19-4-8-25(36-16-19)20-12-21-13-23(41-27(21)24(14-20)30(32,33)34)7-6-22(39)5-2-18-3-9-26(35)37-15-18;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;1-5(6)2-3-7-4-5/h2-5,8-9,12-16H,6-7,10-11,17H2,1H3,(H2,35,37);1-4,7-13H,5-6H2,(H2,29,31)(H,33,34);7H,2-4H2,1H3/b5-2+;4-1+;.
What are the key properties of (E)-1-(6-amino-3-pyridinyl)-5-[5-[5-(3-fluoro-3-methylpyrrolidine-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-fluoro-3-methylpyrrolidine?
(E)-1-(6-amino-3-pyridinyl)-5-[5-[5-(3-fluoro-3-methylpyrrolidine-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-fluoro-3-methylpyrrolidine has a molecular weight of 1183.26 g/mol, XLogP of 13.33, 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-(3-fluoro-3-methylpyrrolidine-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-fluoro-3-methylpyrrolidine is sourced from PubChem (CID 159760566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).