(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

C62H62F2N6O7 — CID 161072915

About (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

(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 (PubChem CID 161072915) has the molecular formula C62H62F2N6O7 and a molecular weight of 1041.21 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 161072915
• Molecular Formula: C62H62F2N6O7
• Molecular Weight: 1041.21 g/mol
• Exact Mass: 1040.46
• IUPAC Name: (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
• SMILES: CC1(F)CCNC1.Cc1cc(-c2ccc(C(=O)N3CCC(C)(F)C3)cc2)cc2cc(CCC(=O)/C=C/c3ccc(N)nc3)oc12.Cc1cc(-c2ccc(C(=O)O)cc2)cc2cc(CCC(=O)/C=C/c3ccc(N)nc3)oc12
• InChI: InChI=1S/C31H30FN3O3.C26H22N2O4.C5H10FN/c1-20-15-24(22-5-7-23(8-6-22)30(37)35-14-13-31(2,32)19-35)16-25-17-27(38-29(20)25)11-10-26(36)9-3-21-4-12-28(33)34-18-21;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;1-5(6)2-3-7-4-5/h3-9,12,15-18H,10-11,13-14,19H2,1-2H3,(H2,33,34);2-8,11-15H,9-10H2,1H3,(H2,27,28)(H,30,31);7H,2-4H2,1H3/b9-3+;8-2+
• InChIKey: UEWUVOBTUQTXCQ-PQUSPZLWSA-N
• XLogP: 12.18
• TPSA: 207.88 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1041.21
LogP ≤ 5	12.18
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

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-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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is CC1(F)CCNC1.Cc1cc(-c2ccc(C(=O)N3CCC(C)(F)C3)cc2)cc2cc(CCC(=O)/C=C/c3ccc(N)nc3)oc12.Cc1cc(-c2ccc(C(=O)O)cc2)cc2cc(CCC(=O)/C=C/c3ccc(N)nc3)oc12.

What is the InChIKey of (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?

The InChIKey is UEWUVOBTUQTXCQ-PQUSPZLWSA-N. The full InChI is InChI=1S/C31H30FN3O3.C26H22N2O4.C5H10FN/c1-20-15-24(22-5-7-23(8-6-22)30(37)35-14-13-31(2,32)19-35)16-25-17-27(38-29(20)25)11-10-26(36)9-3-21-4-12-28(33)34-18-21;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;1-5(6)2-3-7-4-5/h3-9,12,15-18H,10-11,13-14,19H2,1-2H3,(H2,33,34);2-8,11-15H,9-10H2,1H3,(H2,27,28)(H,30,31);7H,2-4H2,1H3/b9-3+;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-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?

(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 has a molecular weight of 1041.21 g/mol, XLogP of 12.18, 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-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 is sourced from PubChem (CID 161072915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).