(E)-1-(6-amino-3-pyridinyl)-5-[7-methyl-5-[5-[(2S)-2-(trifluoromethyl)pyrrolidine-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-methyl-1-benzofuran-5-yl]pyridine-3-carboxylic acid;methane;(2S)-2-(trifluoromethyl)pyrrolidine

C61H60F6N8O7 — CID 157352220

IUPAC(E)-1-(6-amino-3-pyridinyl)-5-[7-methyl-5-[5-[(2S)-2-(trifluoromethyl)pyrrolidine-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-methyl-1-benzofuran-5-yl]pyridine-3-carboxylic acid;methane;(2S)-2-(trifluoromethyl)pyrrolidine
SMILESC.Cc1cc(-c2ccc(C(=O)N3CCC[C@H]3C(F)(F)F)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.FC(F)(F)[C@@H]1CCCN1
InChIInChI=1S/C30H27F3N4O3.C25H21N3O4.C5H8F3N.CH4/c1-18-13-21(25-10-6-20(17-35-25)29(39)37-12-2-3-26(37)30(31,32)33)14-22-15-24(40-28(18)22)9-8-23(38)7-4-19-5-11-27(34)36-16-19;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)4-2-1-3-9-4;/h4-7,10-11,13-17,26H,2-3,8-9,12H2,1H3,(H2,34,36);2-5,8-14H,6-7H2,1H3,(H2,26,28)(H,30,31);4,9H,1-3H2;1H4/b7-4+;5-2+;;/t26-;;4-;/m0.0./s1
InChIKeyBHRBIRYGWYXDMK-DGFPFBHTSA-N
MW1131.19 g/mol
LogP12.79
Rot. Bonds14

About (E)-1-(6-amino-3-pyridinyl)-5-[7-methyl-5-[5-[(2S)-2-(trifluoromethyl)pyrrolidine-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-methyl-1-benzofuran-5-yl]pyridine-3-carboxylic acid;methane;(2S)-2-(trifluoromethyl)pyrrolidine

(E)-1-(6-amino-3-pyridinyl)-5-[7-methyl-5-[5-[(2S)-2-(trifluoromethyl)pyrrolidine-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-methyl-1-benzofuran-5-yl]pyridine-3-carboxylic acid;methane;(2S)-2-(trifluoromethyl)pyrrolidine (PubChem CID 157352220) has the molecular formula C61H60F6N8O7 and a molecular weight of 1131.19 g/mol. Its IUPAC name is (E)-1-(6-amino-3-pyridinyl)-5-[7-methyl-5-[5-[(2S)-2-(trifluoromethyl)pyrrolidine-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-methyl-1-benzofuran-5-yl]pyridine-3-carboxylic acid;methane;(2S)-2-(trifluoromethyl)pyrrolidine.

Molecular Properties

Compound Name(E)-1-(6-amino-3-pyridinyl)-5-[7-methyl-5-[5-[(2S)-2-(trifluoromethyl)pyrrolidine-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-methyl-1-benzofuran-5-yl]pyridine-3-carboxylic acid;methane;(2S)-2-(trifluoromethyl)pyrrolidine
PubChem CID157352220
Molecular FormulaC61H60F6N8O7
Molecular Weight1131.19 g/mol
Exact Mass1130.45
IUPAC Name(E)-1-(6-amino-3-pyridinyl)-5-[7-methyl-5-[5-[(2S)-2-(trifluoromethyl)pyrrolidine-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-methyl-1-benzofuran-5-yl]pyridine-3-carboxylic acid;methane;(2S)-2-(trifluoromethyl)pyrrolidine
SMILESC.Cc1cc(-c2ccc(C(=O)N3CCC[C@H]3C(F)(F)F)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.FC(F)(F)[C@@H]1CCCN1
InChIInChI=1S/C30H27F3N4O3.C25H21N3O4.C5H8F3N.CH4/c1-18-13-21(25-10-6-20(17-35-25)29(39)37-12-2-3-26(37)30(31,32)33)14-22-15-24(40-28(18)22)9-8-23(38)7-4-19-5-11-27(34)36-16-19;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)4-2-1-3-9-4;/h4-7,10-11,13-17,26H,2-3,8-9,12H2,1H3,(H2,34,36);2-5,8-14H,6-7H2,1H3,(H2,26,28)(H,30,31);4,9H,1-3H2;1H4/b7-4+;5-2+;;/t26-;;4-;/m0.0./s1
InChIKeyBHRBIRYGWYXDMK-DGFPFBHTSA-N
XLogP12.79
TPSA233.66 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001131.19
LogP ≤ 512.79
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-[7-methyl-5-[5-[(2S)-2-(trifluoromethyl)pyrrolidine-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-methyl-1-benzofuran-5-yl]pyridine-3-carboxylic acid;methane;(2S)-2-(trifluoromethyl)pyrrolidine with MolForge

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Launch Full Analysis

Related Compounds

Dibenzofuran-4-yl-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]methanone
CID 119098992
(E)-3-(6-aminopyridin-3-yl)-N-[[5-[5-(4,4-difluoropiperidine-1-carbonyl)pyridin-2-yl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]methyl]prop-2-enamide
CID 86763573
(E)-3-(6-aminopyridin-3-yl)-N-[[5-[5-(4,4-difluoropiperidine-1-carbonyl)pyridin-2-yl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide
CID 86566329
(E)-3-(6-aminopyridin-3-yl)-N-[[5-[5-(4,4-difluoropiperidine-1-carbonyl)pyridin-2-yl]-7-isoquinolin-6-yl-1-benzofuran-2-yl]methyl]prop-2-enamide
CID 86763457
(E)-3-(6-aminopyridin-3-yl)-N-[[5-[5-(4,4-difluoropiperidine-1-carbonyl)pyridin-2-yl]-7-pyridin-3-yl-1-benzofuran-2-yl]methyl]prop-2-enamide
CID 86763458
(E)-3-(6-aminopyridin-3-yl)-N-[[5-[5-(4,4-difluoropiperidine-1-carbonyl)-3-fluoropyridin-2-yl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]methyl]prop-2-enamide
CID 86763570
(E)-3-(6-aminopyridin-3-yl)-N-[[5-[5-(4-hydroxy-4-methylpiperidine-1-carbonyl)pyridin-2-yl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide
CID 86763576
(E)-3-(6-aminopyridin-3-yl)-N-[[5-[5-(3-hydroxy-3-methylazetidine-1-carbonyl)pyridin-2-yl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide
CID 86763689
(E)-3-(6-aminopyridin-3-yl)-N-[[5-[5-(6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carbonyl)pyridin-2-yl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide
CID 86763801
(E)-3-(6-aminopyridin-3-yl)-N-[[5-[5-(morpholine-4-carbonyl)pyridin-2-yl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide
CID 86763909
(E)-3-(6-aminopyridin-3-yl)-N-[[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-pyridin-2-yl-1-benzofuran-2-yl]methyl]prop-2-enamide
CID 86763916
(E)-3-(6-aminopyridin-3-yl)-N-[[5-[5-[3-hydroxy-3-(trifluoromethyl)azetidine-1-carbonyl]pyridin-2-yl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide
CID 86763917

Frequently Asked Questions

What is the IUPAC name of (E)-1-(6-amino-3-pyridinyl)-5-[7-methyl-5-[5-[(2S)-2-(trifluoromethyl)pyrrolidine-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-methyl-1-benzofuran-5-yl]pyridine-3-carboxylic acid;methane;(2S)-2-(trifluoromethyl)pyrrolidine?
The IUPAC name of (E)-1-(6-amino-3-pyridinyl)-5-[7-methyl-5-[5-[(2S)-2-(trifluoromethyl)pyrrolidine-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-methyl-1-benzofuran-5-yl]pyridine-3-carboxylic acid;methane;(2S)-2-(trifluoromethyl)pyrrolidine (CID 157352220) is (E)-1-(6-amino-3-pyridinyl)-5-[7-methyl-5-[5-[(2S)-2-(trifluoromethyl)pyrrolidine-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-methyl-1-benzofuran-5-yl]pyridine-3-carboxylic acid;methane;(2S)-2-(trifluoromethyl)pyrrolidine.
What is the SMILES notation for (E)-1-(6-amino-3-pyridinyl)-5-[7-methyl-5-[5-[(2S)-2-(trifluoromethyl)pyrrolidine-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-methyl-1-benzofuran-5-yl]pyridine-3-carboxylic acid;methane;(2S)-2-(trifluoromethyl)pyrrolidine?
The canonical SMILES for (E)-1-(6-amino-3-pyridinyl)-5-[7-methyl-5-[5-[(2S)-2-(trifluoromethyl)pyrrolidine-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-methyl-1-benzofuran-5-yl]pyridine-3-carboxylic acid;methane;(2S)-2-(trifluoromethyl)pyrrolidine is C.Cc1cc(-c2ccc(C(=O)N3CCC[C@H]3C(F)(F)F)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.FC(F)(F)[C@@H]1CCCN1.
What is the InChIKey of (E)-1-(6-amino-3-pyridinyl)-5-[7-methyl-5-[5-[(2S)-2-(trifluoromethyl)pyrrolidine-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-methyl-1-benzofuran-5-yl]pyridine-3-carboxylic acid;methane;(2S)-2-(trifluoromethyl)pyrrolidine?
The InChIKey is BHRBIRYGWYXDMK-DGFPFBHTSA-N. The full InChI is InChI=1S/C30H27F3N4O3.C25H21N3O4.C5H8F3N.CH4/c1-18-13-21(25-10-6-20(17-35-25)29(39)37-12-2-3-26(37)30(31,32)33)14-22-15-24(40-28(18)22)9-8-23(38)7-4-19-5-11-27(34)36-16-19;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)4-2-1-3-9-4;/h4-7,10-11,13-17,26H,2-3,8-9,12H2,1H3,(H2,34,36);2-5,8-14H,6-7H2,1H3,(H2,26,28)(H,30,31);4,9H,1-3H2;1H4/b7-4+;5-2+;;/t26-;;4-;/m0.0./s1.
What are the key properties of (E)-1-(6-amino-3-pyridinyl)-5-[7-methyl-5-[5-[(2S)-2-(trifluoromethyl)pyrrolidine-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-methyl-1-benzofuran-5-yl]pyridine-3-carboxylic acid;methane;(2S)-2-(trifluoromethyl)pyrrolidine?
(E)-1-(6-amino-3-pyridinyl)-5-[7-methyl-5-[5-[(2S)-2-(trifluoromethyl)pyrrolidine-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-methyl-1-benzofuran-5-yl]pyridine-3-carboxylic acid;methane;(2S)-2-(trifluoromethyl)pyrrolidine has a molecular weight of 1131.19 g/mol, XLogP of 12.79, 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-[7-methyl-5-[5-[(2S)-2-(trifluoromethyl)pyrrolidine-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-methyl-1-benzofuran-5-yl]pyridine-3-carboxylic acid;methane;(2S)-2-(trifluoromethyl)pyrrolidine is sourced from PubChem (CID 157352220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).