(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

C61H56F6N6O5S2 — CID 158691106

IUPAC(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
SMILESCC1(F)CCN(C(=O)c2ccc(-c3cc(C(F)(F)F)c4sc(CCC(=O)/C=C/c5ccc(N)nc5)cc4c3)cc2)C1.Cc1cc(-c2ccc(C(=O)O)cc2)cc2cc(CCC(=O)/C=C/c3ccc(N)nc3)sc12.FC1(F)CCNC1
InChIInChI=1S/C31H27F4N3O2S.C26H22N2O3S.C4H7F2N/c1-30(32)12-13-38(18-30)29(40)21-6-4-20(5-7-21)22-14-23-15-25(41-28(23)26(16-22)31(33,34)35)10-9-24(39)8-2-19-3-11-27(36)37-17-19;1-16-12-20(18-4-6-19(7-5-18)26(30)31)13-21-14-23(32-25(16)21)10-9-22(29)8-2-17-3-11-24(27)28-15-17;5-4(6)1-2-7-3-4/h2-8,11,14-17H,9-10,12-13,18H2,1H3,(H2,36,37);2-8,11-15H,9-10H2,1H3,(H2,27,28)(H,30,31);7H,1-3H2/b2*8-2+;
InChIKeyIGIZFGPXWUMWNL-IYZYVRMPSA-N
MW1131.28 g/mol
LogP13.74
Rot. Bonds14

About (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

(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 (PubChem CID 158691106) has the molecular formula C61H56F6N6O5S2 and a molecular weight of 1131.28 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID158691106
Molecular FormulaC61H56F6N6O5S2
Molecular Weight1131.28 g/mol
Exact Mass1130.37
IUPAC Name(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
SMILESCC1(F)CCN(C(=O)c2ccc(-c3cc(C(F)(F)F)c4sc(CCC(=O)/C=C/c5ccc(N)nc5)cc4c3)cc2)C1.Cc1cc(-c2ccc(C(=O)O)cc2)cc2cc(CCC(=O)/C=C/c3ccc(N)nc3)sc12.FC1(F)CCNC1
InChIInChI=1S/C31H27F4N3O2S.C26H22N2O3S.C4H7F2N/c1-30(32)12-13-38(18-30)29(40)21-6-4-20(5-7-21)22-14-23-15-25(41-28(23)26(16-22)31(33,34)35)10-9-24(39)8-2-19-3-11-27(36)37-17-19;1-16-12-20(18-4-6-19(7-5-18)26(30)31)13-21-14-23(32-25(16)21)10-9-22(29)8-2-17-3-11-24(27)28-15-17;5-4(6)1-2-7-3-4/h2-8,11,14-17H,9-10,12-13,18H2,1H3,(H2,36,37);2-8,11-15H,9-10H2,1H3,(H2,27,28)(H,30,31);7H,1-3H2/b2*8-2+;
InChIKeyIGIZFGPXWUMWNL-IYZYVRMPSA-N
XLogP13.74
TPSA181.60 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001131.28
LogP ≤ 513.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1(F)CCN(C(=O)c2ccc(-c3cc(C(F)(F)F)c4sc(CCC(=O)/C=C/c5ccc(N)nc5)cc4c3)cc2)C1.Cc1cc(-c2ccc(C(=O)O)cc2)cc2cc(CCC(=O)/C=C/c3ccc(N)nc3)sc12.FC1(F)CCNC1.
What is the InChIKey of (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?
The InChIKey is IGIZFGPXWUMWNL-IYZYVRMPSA-N. The full InChI is InChI=1S/C31H27F4N3O2S.C26H22N2O3S.C4H7F2N/c1-30(32)12-13-38(18-30)29(40)21-6-4-20(5-7-21)22-14-23-15-25(41-28(23)26(16-22)31(33,34)35)10-9-24(39)8-2-19-3-11-27(36)37-17-19;1-16-12-20(18-4-6-19(7-5-18)26(30)31)13-21-14-23(32-25(16)21)10-9-22(29)8-2-17-3-11-24(27)28-15-17;5-4(6)1-2-7-3-4/h2-8,11,14-17H,9-10,12-13,18H2,1H3,(H2,36,37);2-8,11-15H,9-10H2,1H3,(H2,27,28)(H,30,31);7H,1-3H2/b2*8-2+;.
What are the key properties of (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?
(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 has a molecular weight of 1131.28 g/mol, XLogP of 13.74, 14 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 158691106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).