(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

C60H56F6N8O9 — CID 158815583

IUPAC(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
SMILESCc1cc(-c2ccc(C(=O)N3CCC(O)(C(F)(F)F)C3)cn2)cc2cc(CCC(=O)/C=C/c3ccc(N)nc3)oc12.Cc1cc(-c2ccc(C(=O)O)cn2)cc2cc(CCC(=O)/C=C/c3ccc(N)nc3)oc12.OC1(C(F)(F)F)CCNC1
InChIInChI=1S/C30H27F3N4O4.C25H21N3O4.C5H8F3NO/c1-18-12-21(25-8-4-20(16-35-25)28(39)37-11-10-29(40,17-37)30(31,32)33)13-22-14-24(41-27(18)22)7-6-23(38)5-2-19-3-9-26(34)36-15-19;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(7,8)4(10)1-2-9-3-4/h2-5,8-9,12-16,40H,6-7,10-11,17H2,1H3,(H2,34,36);2-5,8-14H,6-7H2,1H3,(H2,26,28)(H,30,31);9-10H,1-3H2/b2*5-2+;
InChIKeyIVFLOGXTFCGBKN-ITOWEXLMSA-N
MW1147.14 g/mol
LogP10.10
Rot. Bonds14

About (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

(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 (PubChem CID 158815583) has the molecular formula C60H56F6N8O9 and a molecular weight of 1147.14 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID158815583
Molecular FormulaC60H56F6N8O9
Molecular Weight1147.14 g/mol
Exact Mass1146.41
IUPAC Name(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
SMILESCc1cc(-c2ccc(C(=O)N3CCC(O)(C(F)(F)F)C3)cn2)cc2cc(CCC(=O)/C=C/c3ccc(N)nc3)oc12.Cc1cc(-c2ccc(C(=O)O)cn2)cc2cc(CCC(=O)/C=C/c3ccc(N)nc3)oc12.OC1(C(F)(F)F)CCNC1
InChIInChI=1S/C30H27F3N4O4.C25H21N3O4.C5H8F3NO/c1-18-12-21(25-8-4-20(16-35-25)28(39)37-11-10-29(40,17-37)30(31,32)33)13-22-14-24(41-27(18)22)7-6-23(38)5-2-19-3-9-26(34)36-15-19;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(7,8)4(10)1-2-9-3-4/h2-5,8-9,12-16,40H,6-7,10-11,17H2,1H3,(H2,34,36);2-5,8-14H,6-7H2,1H3,(H2,26,28)(H,30,31);9-10H,1-3H2/b2*5-2+;
InChIKeyIVFLOGXTFCGBKN-ITOWEXLMSA-N
XLogP10.10
TPSA274.12 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds14
Heavy Atoms83
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001147.14
LogP ≤ 510.10
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Launch Full Analysis

Related Compounds

(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-[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-fluoro-3-methylpyrrolidine-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;3-fluoro-3-methylpyrrolidine
CID 161072915
(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
(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-[5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-7-isoquinolin-6-yl-1-benzofuran-2-yl]pent-1-en-3-one
CID 157254031
(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-[7-methyl-5-[5-(morpholine-4-carbonyl)pyrimidin-2-yl]-1-benzofuran-2-yl]pent-1-en-3-one
CID 159029436
(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-(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
3-(6-amino-3-pyridinyl)-N-[[5-[4-[3-hydroxy-3-(trifluoromethyl)pyrrolidine-1-carbonyl]phenyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide
CID 123525221
(E)-1-(6-amino-3-pyridinyl)-5-[7-(1-benzofuran-2-yl)-5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-1-benzofuran-2-yl]pent-1-en-3-one;(E)-1-(6-amino-3-pyridinyl)-5-[5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-7-isoquinolin-6-yl-1-benzofuran-2-yl]pent-1-en-3-one;methane
CID 163779206

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1cc(-c2ccc(C(=O)N3CCC(O)(C(F)(F)F)C3)cn2)cc2cc(CCC(=O)/C=C/c3ccc(N)nc3)oc12.Cc1cc(-c2ccc(C(=O)O)cn2)cc2cc(CCC(=O)/C=C/c3ccc(N)nc3)oc12.OC1(C(F)(F)F)CCNC1.
What is the InChIKey of (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?
The InChIKey is IVFLOGXTFCGBKN-ITOWEXLMSA-N. The full InChI is InChI=1S/C30H27F3N4O4.C25H21N3O4.C5H8F3NO/c1-18-12-21(25-8-4-20(16-35-25)28(39)37-11-10-29(40,17-37)30(31,32)33)13-22-14-24(41-27(18)22)7-6-23(38)5-2-19-3-9-26(34)36-15-19;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(7,8)4(10)1-2-9-3-4/h2-5,8-9,12-16,40H,6-7,10-11,17H2,1H3,(H2,34,36);2-5,8-14H,6-7H2,1H3,(H2,26,28)(H,30,31);9-10H,1-3H2/b2*5-2+;.
What are the key properties of (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?
(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 has a molecular weight of 1147.14 g/mol, XLogP of 10.10, 14 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 158815583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).