(E)-3-(6-amino-3-pyridinyl)-N-[[4-chloro-6-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-1-benzofuran-2-yl]methyl]prop-2-enamide;(E)-1-(6-amino-3-pyridinyl)-5-[6-chloro-4-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-1-benzofuran-2-yl]pent-1-en-3-one;(E)-1-(6-amino-3-pyridinyl)-5-[7-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-5-(trifluoromethyl)-1-benzofuran-2-yl]pent-1-en-3-one;bis((E)-3-(6-amino-3-pyridinyl)-N-[[5-[4-(3-fluoro-3-methylpyrrolidine-1-carbonyl)phenyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide)

C150H129Cl2F17N18O15 — CID 158418798

About (E)-3-(6-amino-3-pyridinyl)-N-[[4-chloro-6-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-1-benzofuran-2-yl]methyl]prop-2-enamide;(E)-1-(6-amino-3-pyridinyl)-5-[6-chloro-4-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-1-benzofuran-2-yl]pent-1-en-3-one;(E)-1-(6-amino-3-pyridinyl)-5-[7-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-5-(trifluoromethyl)-1-benzofuran-2-yl]pent-1-en-3-one;bis((E)-3-(6-amino-3-pyridinyl)-N-[[5-[4-(3-fluoro-3-methylpyrrolidine-1-carbonyl)phenyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide)

(E)-3-(6-amino-3-pyridinyl)-N-[[4-chloro-6-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-1-benzofuran-2-yl]methyl]prop-2-enamide;(E)-1-(6-amino-3-pyridinyl)-5-[6-chloro-4-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-1-benzofuran-2-yl]pent-1-en-3-one;(E)-1-(6-amino-3-pyridinyl)-5-[7-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-5-(trifluoromethyl)-1-benzofuran-2-yl]pent-1-en-3-one;bis((E)-3-(6-amino-3-pyridinyl)-N-[[5-[4-(3-fluoro-3-methylpyrrolidine-1-carbonyl)phenyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide) (PubChem CID 158418798) has the molecular formula C150H129Cl2F17N18O15 and a molecular weight of 2817.66 g/mol. Its IUPAC name is (E)-3-(6-amino-3-pyridinyl)-N-[[4-chloro-6-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-1-benzofuran-2-yl]methyl]prop-2-enamide;(E)-1-(6-amino-3-pyridinyl)-5-[6-chloro-4-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-1-benzofuran-2-yl]pent-1-en-3-one;(E)-1-(6-amino-3-pyridinyl)-5-[7-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-5-(trifluoromethyl)-1-benzofuran-2-yl]pent-1-en-3-one;bis((E)-3-(6-amino-3-pyridinyl)-N-[[5-[4-(3-fluoro-3-methylpyrrolidine-1-carbonyl)phenyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide).

Molecular Properties

• Compound Name: (E)-3-(6-amino-3-pyridinyl)-N-[[4-chloro-6-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-1-benzofuran-2-yl]methyl]prop-2-enamide;(E)-1-(6-amino-3-pyridinyl)-5-[6-chloro-4-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-1-benzofuran-2-yl]pent-1-en-3-one;(E)-1-(6-amino-3-pyridinyl)-5-[7-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-5-(trifluoromethyl)-1-benzofuran-2-yl]pent-1-en-3-one;bis((E)-3-(6-amino-3-pyridinyl)-N-[[5-[4-(3-fluoro-3-methylpyrrolidine-1-carbonyl)phenyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide)
• PubChem CID: 158418798
• Molecular Formula: C150H129Cl2F17N18O15
• Molecular Weight: 2817.66 g/mol
• Exact Mass: 2814.90
• IUPAC Name: (E)-3-(6-amino-3-pyridinyl)-N-[[4-chloro-6-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-1-benzofuran-2-yl]methyl]prop-2-enamide;(E)-1-(6-amino-3-pyridinyl)-5-[6-chloro-4-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-1-benzofuran-2-yl]pent-1-en-3-one;(E)-1-(6-amino-3-pyridinyl)-5-[7-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-5-(trifluoromethyl)-1-benzofuran-2-yl]pent-1-en-3-one;bis((E)-3-(6-amino-3-pyridinyl)-N-[[5-[4-(3-fluoro-3-methylpyrrolidine-1-carbonyl)phenyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide)
• SMILES: CC1(F)CCN(C(=O)c2ccc(-c3cc(C(F)(F)F)c4oc(CNC(=O)/C=C/c5ccc(N)nc5)cc4c3)cc2)C1.CC1(F)CCN(C(=O)c2ccc(-c3cc(C(F)(F)F)c4oc(CNC(=O)/C=C/c5ccc(N)nc5)cc4c3)cc2)C1.Nc1ccc(/C=C/C(=O)CCc2cc3c(-c4ccc(C(=O)N5CCC(F)(F)CC5)cc4)cc(Cl)cc3o2)cn1.Nc1ccc(/C=C/C(=O)CCc2cc3cc(C(F)(F)F)cc(-c4ccc(C(=O)N5CCC(F)(F)CC5)cc4)c3o2)cn1.Nc1ccc(/C=C/C(=O)NCc2cc3c(Cl)cc(-c4ccc(C(=O)N5CCC(F)(F)CC5)cc4)cc3o2)cn1
• InChI: InChI=1S/C31H26F5N3O3.C30H26ClF2N3O3.2C30H26F4N4O3.C29H25ClF2N4O3/c32-30(33)11-13-39(14-12-30)29(41)21-5-3-20(4-6-21)26-17-23(31(34,35)36)15-22-16-25(42-28(22)26)9-8-24(40)7-1-19-2-10-27(37)38-18-19;31-22-15-25(20-3-5-21(6-4-20)29(38)36-13-11-30(32,33)12-14-36)26-17-24(39-27(26)16-22)9-8-23(37)7-1-19-2-10-28(34)35-18-19;2*1-29(31)10-11-38(17-29)28(40)20-6-4-19(5-7-20)21-12-22-13-23(41-27(22)24(14-21)30(32,33)34)16-37-26(39)9-3-18-2-8-25(35)36-15-18;30-24-13-21(19-3-5-20(6-4-19)28(38)36-11-9-29(31,32)10-12-36)14-25-23(24)15-22(39-25)17-35-27(37)8-2-18-1-7-26(33)34-16-18/h1-7,10,15-18H,8-9,11-14H2,(H2,37,38);1-7,10,15-18H,8-9,11-14H2,(H2,34,35);2*2-9,12-15H,10-11,16-17H2,1H3,(H2,35,36)(H,37,39);1-8,13-16H,9-12,17H2,(H2,33,34)(H,35,37)/b2*7-1+;2*9-3+;8-2+
• InChIKey: HAFSDLGXJXTRBY-GIDNPJFGSA-N
• XLogP: 31.93
• TPSA: 483.24 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 25
• Rotatable Bonds: 32
• Heavy Atoms: 202
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2817.66
LogP ≤ 5	31.93
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-3-(6-amino-3-pyridinyl)-N-[[4-chloro-6-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-1-benzofuran-2-yl]methyl]prop-2-enamide;(E)-1-(6-amino-3-pyridinyl)-5-[6-chloro-4-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-1-benzofuran-2-yl]pent-1-en-3-one;(E)-1-(6-amino-3-pyridinyl)-5-[7-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-5-(trifluoromethyl)-1-benzofuran-2-yl]pent-1-en-3-one;bis((E)-3-(6-amino-3-pyridinyl)-N-[[5-[4-(3-fluoro-3-methylpyrrolidine-1-carbonyl)phenyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide)?

The IUPAC name of (E)-3-(6-amino-3-pyridinyl)-N-[[4-chloro-6-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-1-benzofuran-2-yl]methyl]prop-2-enamide;(E)-1-(6-amino-3-pyridinyl)-5-[6-chloro-4-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-1-benzofuran-2-yl]pent-1-en-3-one;(E)-1-(6-amino-3-pyridinyl)-5-[7-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-5-(trifluoromethyl)-1-benzofuran-2-yl]pent-1-en-3-one;bis((E)-3-(6-amino-3-pyridinyl)-N-[[5-[4-(3-fluoro-3-methylpyrrolidine-1-carbonyl)phenyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide) (CID 158418798) is (E)-3-(6-amino-3-pyridinyl)-N-[[4-chloro-6-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-1-benzofuran-2-yl]methyl]prop-2-enamide;(E)-1-(6-amino-3-pyridinyl)-5-[6-chloro-4-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-1-benzofuran-2-yl]pent-1-en-3-one;(E)-1-(6-amino-3-pyridinyl)-5-[7-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-5-(trifluoromethyl)-1-benzofuran-2-yl]pent-1-en-3-one;bis((E)-3-(6-amino-3-pyridinyl)-N-[[5-[4-(3-fluoro-3-methylpyrrolidine-1-carbonyl)phenyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide).

What is the SMILES notation for (E)-3-(6-amino-3-pyridinyl)-N-[[4-chloro-6-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-1-benzofuran-2-yl]methyl]prop-2-enamide;(E)-1-(6-amino-3-pyridinyl)-5-[6-chloro-4-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-1-benzofuran-2-yl]pent-1-en-3-one;(E)-1-(6-amino-3-pyridinyl)-5-[7-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-5-(trifluoromethyl)-1-benzofuran-2-yl]pent-1-en-3-one;bis((E)-3-(6-amino-3-pyridinyl)-N-[[5-[4-(3-fluoro-3-methylpyrrolidine-1-carbonyl)phenyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide)?

The canonical SMILES for (E)-3-(6-amino-3-pyridinyl)-N-[[4-chloro-6-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-1-benzofuran-2-yl]methyl]prop-2-enamide;(E)-1-(6-amino-3-pyridinyl)-5-[6-chloro-4-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-1-benzofuran-2-yl]pent-1-en-3-one;(E)-1-(6-amino-3-pyridinyl)-5-[7-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-5-(trifluoromethyl)-1-benzofuran-2-yl]pent-1-en-3-one;bis((E)-3-(6-amino-3-pyridinyl)-N-[[5-[4-(3-fluoro-3-methylpyrrolidine-1-carbonyl)phenyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide) is CC1(F)CCN(C(=O)c2ccc(-c3cc(C(F)(F)F)c4oc(CNC(=O)/C=C/c5ccc(N)nc5)cc4c3)cc2)C1.CC1(F)CCN(C(=O)c2ccc(-c3cc(C(F)(F)F)c4oc(CNC(=O)/C=C/c5ccc(N)nc5)cc4c3)cc2)C1.Nc1ccc(/C=C/C(=O)CCc2cc3c(-c4ccc(C(=O)N5CCC(F)(F)CC5)cc4)cc(Cl)cc3o2)cn1.Nc1ccc(/C=C/C(=O)CCc2cc3cc(C(F)(F)F)cc(-c4ccc(C(=O)N5CCC(F)(F)CC5)cc4)c3o2)cn1.Nc1ccc(/C=C/C(=O)NCc2cc3c(Cl)cc(-c4ccc(C(=O)N5CCC(F)(F)CC5)cc4)cc3o2)cn1.

What is the InChIKey of (E)-3-(6-amino-3-pyridinyl)-N-[[4-chloro-6-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-1-benzofuran-2-yl]methyl]prop-2-enamide;(E)-1-(6-amino-3-pyridinyl)-5-[6-chloro-4-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-1-benzofuran-2-yl]pent-1-en-3-one;(E)-1-(6-amino-3-pyridinyl)-5-[7-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-5-(trifluoromethyl)-1-benzofuran-2-yl]pent-1-en-3-one;bis((E)-3-(6-amino-3-pyridinyl)-N-[[5-[4-(3-fluoro-3-methylpyrrolidine-1-carbonyl)phenyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide)?

The InChIKey is HAFSDLGXJXTRBY-GIDNPJFGSA-N. The full InChI is InChI=1S/C31H26F5N3O3.C30H26ClF2N3O3.2C30H26F4N4O3.C29H25ClF2N4O3/c32-30(33)11-13-39(14-12-30)29(41)21-5-3-20(4-6-21)26-17-23(31(34,35)36)15-22-16-25(42-28(22)26)9-8-24(40)7-1-19-2-10-27(37)38-18-19;31-22-15-25(20-3-5-21(6-4-20)29(38)36-13-11-30(32,33)12-14-36)26-17-24(39-27(26)16-22)9-8-23(37)7-1-19-2-10-28(34)35-18-19;2*1-29(31)10-11-38(17-29)28(40)20-6-4-19(5-7-20)21-12-22-13-23(41-27(22)24(14-21)30(32,33)34)16-37-26(39)9-3-18-2-8-25(35)36-15-18;30-24-13-21(19-3-5-20(6-4-19)28(38)36-11-9-29(31,32)10-12-36)14-25-23(24)15-22(39-25)17-35-27(37)8-2-18-1-7-26(33)34-16-18/h1-7,10,15-18H,8-9,11-14H2,(H2,37,38);1-7,10,15-18H,8-9,11-14H2,(H2,34,35);2*2-9,12-15H,10-11,16-17H2,1H3,(H2,35,36)(H,37,39);1-8,13-16H,9-12,17H2,(H2,33,34)(H,35,37)/b2*7-1+;2*9-3+;8-2+.

What are the key properties of (E)-3-(6-amino-3-pyridinyl)-N-[[4-chloro-6-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-1-benzofuran-2-yl]methyl]prop-2-enamide;(E)-1-(6-amino-3-pyridinyl)-5-[6-chloro-4-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-1-benzofuran-2-yl]pent-1-en-3-one;(E)-1-(6-amino-3-pyridinyl)-5-[7-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-5-(trifluoromethyl)-1-benzofuran-2-yl]pent-1-en-3-one;bis((E)-3-(6-amino-3-pyridinyl)-N-[[5-[4-(3-fluoro-3-methylpyrrolidine-1-carbonyl)phenyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide)?

(E)-3-(6-amino-3-pyridinyl)-N-[[4-chloro-6-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-1-benzofuran-2-yl]methyl]prop-2-enamide;(E)-1-(6-amino-3-pyridinyl)-5-[6-chloro-4-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-1-benzofuran-2-yl]pent-1-en-3-one;(E)-1-(6-amino-3-pyridinyl)-5-[7-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-5-(trifluoromethyl)-1-benzofuran-2-yl]pent-1-en-3-one;bis((E)-3-(6-amino-3-pyridinyl)-N-[[5-[4-(3-fluoro-3-methylpyrrolidine-1-carbonyl)phenyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide) has a molecular weight of 2817.66 g/mol, XLogP of 31.93, 32 rotatable bonds, 8 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-(6-amino-3-pyridinyl)-N-[[4-chloro-6-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-1-benzofuran-2-yl]methyl]prop-2-enamide;(E)-1-(6-amino-3-pyridinyl)-5-[6-chloro-4-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-1-benzofuran-2-yl]pent-1-en-3-one;(E)-1-(6-amino-3-pyridinyl)-5-[7-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-5-(trifluoromethyl)-1-benzofuran-2-yl]pent-1-en-3-one;bis((E)-3-(6-amino-3-pyridinyl)-N-[[5-[4-(3-fluoro-3-methylpyrrolidine-1-carbonyl)phenyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide) is sourced from PubChem (CID 158418798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).