2-amino-N-[(3-fluoro-2-pyridinyl)methyl]acetamide;4-[1-[2-(1H-benzimidazol-2-yl)ethyl]azetidin-3-yl]-N-[(3-fluoro-2-pyridinyl)methyl]-4-oxobutanamide;tert-butyl 3-[4-[(3-fluoro-2-pyridinyl)methylamino]-4-oxobutanoyl]azetidine-1-carboxylate;tert-butyl N-[2-[(3-fluoro-2-pyridinyl)methylamino]-2-oxoethyl]carbamate;4-cyclobutyl-N-[(3-fluoro-2-pyridinyl)methyl]-4-oxobutanamide;(3-fluoro-2-pyridinyl)methanamine;methane;2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid;1-(2-nitrophenyl)but-3-en-2-one

C108H141F6N21O23 — CID 157259805

IUPAC2-amino-N-[(3-fluoro-2-pyridinyl)methyl]acetamide;4-[1-[2-(1H-benzimidazol-2-yl)ethyl]azetidin-3-yl]-N-[(3-fluoro-2-pyridinyl)methyl]-4-oxobutanamide;tert-butyl 3-[4-[(3-fluoro-2-pyridinyl)methylamino]-4-oxobutanoyl]azetidine-1-carboxylate;tert-butyl N-[2-[(3-fluoro-2-pyridinyl)methylamino]-2-oxoethyl]carbamate;4-cyclobutyl-N-[(3-fluoro-2-pyridinyl)methyl]-4-oxobutanamide;(3-fluoro-2-pyridinyl)methanamine;methane;2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid;1-(2-nitrophenyl)but-3-en-2-one
SMILESC.C=CC(=O)Cc1ccccc1[N+](=O)[O-].CC(C)(C)OC(=O)N1CC(C(=O)CCC(=O)NCc2ncccc2F)C1.CC(C)(C)OC(=O)N1CC(C(=O)O)C1.CC(C)(C)OC(=O)NCC(=O)NCc1ncccc1F.CC(C)(C)OC(=O)NCC(=O)O.NCC(=O)NCc1ncccc1F.NCc1ncccc1F.O=C(CCC(=O)C1CCC1)NCc1ncccc1F.O=C(CCC(=O)C1CN(CCc2nc3ccccc3[nH]2)C1)NCc1ncccc1F
InChIInChI=1S/C22H24FN5O2.C18H24FN3O4.C14H17FN2O2.C13H18FN3O3.C10H9NO3.C9H15NO4.C8H10FN3O.C7H13NO4.C6H7FN2.CH4/c23-16-4-3-10-24-19(16)12-25-22(30)8-7-20(29)15-13-28(14-15)11-9-21-26-17-5-1-2-6-18(17)27-21;1-18(2,3)26-17(25)22-10-12(11-22)15(23)6-7-16(24)21-9-14-13(19)5-4-8-20-14;15-11-5-2-8-16-12(11)9-17-14(19)7-6-13(18)10-3-1-4-10;1-13(2,3)20-12(19)17-8-11(18)16-7-10-9(14)5-4-6-15-10;1-2-9(12)7-8-5-3-4-6-10(8)11(13)14;1-9(2,3)14-8(13)10-4-6(5-10)7(11)12;9-6-2-1-3-11-7(6)5-12-8(13)4-10;1-7(2,3)12-6(11)8-4-5(9)10;7-5-2-1-3-9-6(5)4-8;/h1-6,10,15H,7-9,11-14H2,(H,25,30)(H,26,27);4-5,8,12H,6-7,9-11H2,1-3H3,(H,21,24);2,5,8,10H,1,3-4,6-7,9H2,(H,17,19);4-6H,7-8H2,1-3H3,(H,16,18)(H,17,19);2-6H,1,7H2;6H,4-5H2,1-3H3,(H,11,12);1-3H,4-5,10H2,(H,12,13);4H2,1-3H3,(H,8,11)(H,9,10);1-3H,4,8H2;1H4
InChIKeyAXIBBRFNQGIBMX-UHFFFAOYSA-N
MW2215.43 g/mol
LogP12.18
Rot. Bonds36

About 2-amino-N-[(3-fluoro-2-pyridinyl)methyl]acetamide;4-[1-[2-(1H-benzimidazol-2-yl)ethyl]azetidin-3-yl]-N-[(3-fluoro-2-pyridinyl)methyl]-4-oxobutanamide;tert-butyl 3-[4-[(3-fluoro-2-pyridinyl)methylamino]-4-oxobutanoyl]azetidine-1-carboxylate;tert-butyl N-[2-[(3-fluoro-2-pyridinyl)methylamino]-2-oxoethyl]carbamate;4-cyclobutyl-N-[(3-fluoro-2-pyridinyl)methyl]-4-oxobutanamide;(3-fluoro-2-pyridinyl)methanamine;methane;2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid;1-(2-nitrophenyl)but-3-en-2-one

2-amino-N-[(3-fluoro-2-pyridinyl)methyl]acetamide;4-[1-[2-(1H-benzimidazol-2-yl)ethyl]azetidin-3-yl]-N-[(3-fluoro-2-pyridinyl)methyl]-4-oxobutanamide;tert-butyl 3-[4-[(3-fluoro-2-pyridinyl)methylamino]-4-oxobutanoyl]azetidine-1-carboxylate;tert-butyl N-[2-[(3-fluoro-2-pyridinyl)methylamino]-2-oxoethyl]carbamate;4-cyclobutyl-N-[(3-fluoro-2-pyridinyl)methyl]-4-oxobutanamide;(3-fluoro-2-pyridinyl)methanamine;methane;2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid;1-(2-nitrophenyl)but-3-en-2-one (PubChem CID 157259805) has the molecular formula C108H141F6N21O23 and a molecular weight of 2215.43 g/mol. Its IUPAC name is 2-amino-N-[(3-fluoro-2-pyridinyl)methyl]acetamide;4-[1-[2-(1H-benzimidazol-2-yl)ethyl]azetidin-3-yl]-N-[(3-fluoro-2-pyridinyl)methyl]-4-oxobutanamide;tert-butyl 3-[4-[(3-fluoro-2-pyridinyl)methylamino]-4-oxobutanoyl]azetidine-1-carboxylate;tert-butyl N-[2-[(3-fluoro-2-pyridinyl)methylamino]-2-oxoethyl]carbamate;4-cyclobutyl-N-[(3-fluoro-2-pyridinyl)methyl]-4-oxobutanamide;(3-fluoro-2-pyridinyl)methanamine;methane;2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid;1-(2-nitrophenyl)but-3-en-2-one.

Molecular Properties

Compound Name2-amino-N-[(3-fluoro-2-pyridinyl)methyl]acetamide;4-[1-[2-(1H-benzimidazol-2-yl)ethyl]azetidin-3-yl]-N-[(3-fluoro-2-pyridinyl)methyl]-4-oxobutanamide;tert-butyl 3-[4-[(3-fluoro-2-pyridinyl)methylamino]-4-oxobutanoyl]azetidine-1-carboxylate;tert-butyl N-[2-[(3-fluoro-2-pyridinyl)methylamino]-2-oxoethyl]carbamate;4-cyclobutyl-N-[(3-fluoro-2-pyridinyl)methyl]-4-oxobutanamide;(3-fluoro-2-pyridinyl)methanamine;methane;2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid;1-(2-nitrophenyl)but-3-en-2-one
PubChem CID157259805
Molecular FormulaC108H141F6N21O23
Molecular Weight2215.43 g/mol
Exact Mass2214.04
IUPAC Name2-amino-N-[(3-fluoro-2-pyridinyl)methyl]acetamide;4-[1-[2-(1H-benzimidazol-2-yl)ethyl]azetidin-3-yl]-N-[(3-fluoro-2-pyridinyl)methyl]-4-oxobutanamide;tert-butyl 3-[4-[(3-fluoro-2-pyridinyl)methylamino]-4-oxobutanoyl]azetidine-1-carboxylate;tert-butyl N-[2-[(3-fluoro-2-pyridinyl)methylamino]-2-oxoethyl]carbamate;4-cyclobutyl-N-[(3-fluoro-2-pyridinyl)methyl]-4-oxobutanamide;(3-fluoro-2-pyridinyl)methanamine;methane;2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid;1-(2-nitrophenyl)but-3-en-2-one
SMILESC.C=CC(=O)Cc1ccccc1[N+](=O)[O-].CC(C)(C)OC(=O)N1CC(C(=O)CCC(=O)NCc2ncccc2F)C1.CC(C)(C)OC(=O)N1CC(C(=O)O)C1.CC(C)(C)OC(=O)NCC(=O)NCc1ncccc1F.CC(C)(C)OC(=O)NCC(=O)O.NCC(=O)NCc1ncccc1F.NCc1ncccc1F.O=C(CCC(=O)C1CCC1)NCc1ncccc1F.O=C(CCC(=O)C1CN(CCc2nc3ccccc3[nH]2)C1)NCc1ncccc1F
InChIInChI=1S/C22H24FN5O2.C18H24FN3O4.C14H17FN2O2.C13H18FN3O3.C10H9NO3.C9H15NO4.C8H10FN3O.C7H13NO4.C6H7FN2.CH4/c23-16-4-3-10-24-19(16)12-25-22(30)8-7-20(29)15-13-28(14-15)11-9-21-26-17-5-1-2-6-18(17)27-21;1-18(2,3)26-17(25)22-10-12(11-22)15(23)6-7-16(24)21-9-14-13(19)5-4-8-20-14;15-11-5-2-8-16-12(11)9-17-14(19)7-6-13(18)10-3-1-4-10;1-13(2,3)20-12(19)17-8-11(18)16-7-10-9(14)5-4-6-15-10;1-2-9(12)7-8-5-3-4-6-10(8)11(13)14;1-9(2,3)14-8(13)10-4-6(5-10)7(11)12;9-6-2-1-3-11-7(6)5-12-8(13)4-10;1-7(2,3)12-6(11)8-4-5(9)10;7-5-2-1-3-9-6(5)4-8;/h1-6,10,15H,7-9,11-14H2,(H,25,30)(H,26,27);4-5,8,12H,6-7,9-11H2,1-3H3,(H,21,24);2,5,8,10H,1,3-4,6-7,9H2,(H,17,19);4-6H,7-8H2,1-3H3,(H,16,18)(H,17,19);2-6H,1,7H2;6H,4-5H2,1-3H3,(H,11,12);1-3H,4-5,10H2,(H,12,13);4H2,1-3H3,(H,8,11)(H,9,10);1-3H,4,8H2;1H4
InChIKeyAXIBBRFNQGIBMX-UHFFFAOYSA-N
XLogP12.18
TPSA628.56 Ų
H-Bond Donors12
H-Bond Acceptors31
Rotatable Bonds36
Heavy Atoms158
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002215.43
LogP ≤ 512.18
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1031

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-amino-N-[(3-fluoro-2-pyridinyl)methyl]acetamide;4-[1-[2-(1H-benzimidazol-2-yl)ethyl]azetidin-3-yl]-N-[(3-fluoro-2-pyridinyl)methyl]-4-oxobutanamide;tert-butyl 3-[4-[(3-fluoro-2-pyridinyl)methylamino]-4-oxobutanoyl]azetidine-1-carboxylate;tert-butyl N-[2-[(3-fluoro-2-pyridinyl)methylamino]-2-oxoethyl]carbamate;4-cyclobutyl-N-[(3-fluoro-2-pyridinyl)methyl]-4-oxobutanamide;(3-fluoro-2-pyridinyl)methanamine;methane;2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid;1-(2-nitrophenyl)but-3-en-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(3-fluoro-2-pyridinyl)methyl]acetamide;4-[1-[2-(1H-benzimidazol-2-yl)ethyl]azetidin-3-yl]-N-[(3-fluoro-2-pyridinyl)methyl]-4-oxobutanamide;tert-butyl 3-[4-[(3-fluoro-2-pyridinyl)methylamino]-4-oxobutanoyl]azetidine-1-carboxylate;tert-butyl N-[2-[(3-fluoro-2-pyridinyl)methylamino]-2-oxoethyl]carbamate;4-cyclobutyl-N-[(3-fluoro-2-pyridinyl)methyl]-4-oxobutanamide;(3-fluoro-2-pyridinyl)methanamine;methane;2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid;1-(2-nitrophenyl)but-3-en-2-one?
The IUPAC name of 2-amino-N-[(3-fluoro-2-pyridinyl)methyl]acetamide;4-[1-[2-(1H-benzimidazol-2-yl)ethyl]azetidin-3-yl]-N-[(3-fluoro-2-pyridinyl)methyl]-4-oxobutanamide;tert-butyl 3-[4-[(3-fluoro-2-pyridinyl)methylamino]-4-oxobutanoyl]azetidine-1-carboxylate;tert-butyl N-[2-[(3-fluoro-2-pyridinyl)methylamino]-2-oxoethyl]carbamate;4-cyclobutyl-N-[(3-fluoro-2-pyridinyl)methyl]-4-oxobutanamide;(3-fluoro-2-pyridinyl)methanamine;methane;2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid;1-(2-nitrophenyl)but-3-en-2-one (CID 157259805) is 2-amino-N-[(3-fluoro-2-pyridinyl)methyl]acetamide;4-[1-[2-(1H-benzimidazol-2-yl)ethyl]azetidin-3-yl]-N-[(3-fluoro-2-pyridinyl)methyl]-4-oxobutanamide;tert-butyl 3-[4-[(3-fluoro-2-pyridinyl)methylamino]-4-oxobutanoyl]azetidine-1-carboxylate;tert-butyl N-[2-[(3-fluoro-2-pyridinyl)methylamino]-2-oxoethyl]carbamate;4-cyclobutyl-N-[(3-fluoro-2-pyridinyl)methyl]-4-oxobutanamide;(3-fluoro-2-pyridinyl)methanamine;methane;2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid;1-(2-nitrophenyl)but-3-en-2-one.
What is the SMILES notation for 2-amino-N-[(3-fluoro-2-pyridinyl)methyl]acetamide;4-[1-[2-(1H-benzimidazol-2-yl)ethyl]azetidin-3-yl]-N-[(3-fluoro-2-pyridinyl)methyl]-4-oxobutanamide;tert-butyl 3-[4-[(3-fluoro-2-pyridinyl)methylamino]-4-oxobutanoyl]azetidine-1-carboxylate;tert-butyl N-[2-[(3-fluoro-2-pyridinyl)methylamino]-2-oxoethyl]carbamate;4-cyclobutyl-N-[(3-fluoro-2-pyridinyl)methyl]-4-oxobutanamide;(3-fluoro-2-pyridinyl)methanamine;methane;2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid;1-(2-nitrophenyl)but-3-en-2-one?
The canonical SMILES for 2-amino-N-[(3-fluoro-2-pyridinyl)methyl]acetamide;4-[1-[2-(1H-benzimidazol-2-yl)ethyl]azetidin-3-yl]-N-[(3-fluoro-2-pyridinyl)methyl]-4-oxobutanamide;tert-butyl 3-[4-[(3-fluoro-2-pyridinyl)methylamino]-4-oxobutanoyl]azetidine-1-carboxylate;tert-butyl N-[2-[(3-fluoro-2-pyridinyl)methylamino]-2-oxoethyl]carbamate;4-cyclobutyl-N-[(3-fluoro-2-pyridinyl)methyl]-4-oxobutanamide;(3-fluoro-2-pyridinyl)methanamine;methane;2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid;1-(2-nitrophenyl)but-3-en-2-one is C.C=CC(=O)Cc1ccccc1[N+](=O)[O-].CC(C)(C)OC(=O)N1CC(C(=O)CCC(=O)NCc2ncccc2F)C1.CC(C)(C)OC(=O)N1CC(C(=O)O)C1.CC(C)(C)OC(=O)NCC(=O)NCc1ncccc1F.CC(C)(C)OC(=O)NCC(=O)O.NCC(=O)NCc1ncccc1F.NCc1ncccc1F.O=C(CCC(=O)C1CCC1)NCc1ncccc1F.O=C(CCC(=O)C1CN(CCc2nc3ccccc3[nH]2)C1)NCc1ncccc1F.
What is the InChIKey of 2-amino-N-[(3-fluoro-2-pyridinyl)methyl]acetamide;4-[1-[2-(1H-benzimidazol-2-yl)ethyl]azetidin-3-yl]-N-[(3-fluoro-2-pyridinyl)methyl]-4-oxobutanamide;tert-butyl 3-[4-[(3-fluoro-2-pyridinyl)methylamino]-4-oxobutanoyl]azetidine-1-carboxylate;tert-butyl N-[2-[(3-fluoro-2-pyridinyl)methylamino]-2-oxoethyl]carbamate;4-cyclobutyl-N-[(3-fluoro-2-pyridinyl)methyl]-4-oxobutanamide;(3-fluoro-2-pyridinyl)methanamine;methane;2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid;1-(2-nitrophenyl)but-3-en-2-one?
The InChIKey is AXIBBRFNQGIBMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN5O2.C18H24FN3O4.C14H17FN2O2.C13H18FN3O3.C10H9NO3.C9H15NO4.C8H10FN3O.C7H13NO4.C6H7FN2.CH4/c23-16-4-3-10-24-19(16)12-25-22(30)8-7-20(29)15-13-28(14-15)11-9-21-26-17-5-1-2-6-18(17)27-21;1-18(2,3)26-17(25)22-10-12(11-22)15(23)6-7-16(24)21-9-14-13(19)5-4-8-20-14;15-11-5-2-8-16-12(11)9-17-14(19)7-6-13(18)10-3-1-4-10;1-13(2,3)20-12(19)17-8-11(18)16-7-10-9(14)5-4-6-15-10;1-2-9(12)7-8-5-3-4-6-10(8)11(13)14;1-9(2,3)14-8(13)10-4-6(5-10)7(11)12;9-6-2-1-3-11-7(6)5-12-8(13)4-10;1-7(2,3)12-6(11)8-4-5(9)10;7-5-2-1-3-9-6(5)4-8;/h1-6,10,15H,7-9,11-14H2,(H,25,30)(H,26,27);4-5,8,12H,6-7,9-11H2,1-3H3,(H,21,24);2,5,8,10H,1,3-4,6-7,9H2,(H,17,19);4-6H,7-8H2,1-3H3,(H,16,18)(H,17,19);2-6H,1,7H2;6H,4-5H2,1-3H3,(H,11,12);1-3H,4-5,10H2,(H,12,13);4H2,1-3H3,(H,8,11)(H,9,10);1-3H,4,8H2;1H4.
What are the key properties of 2-amino-N-[(3-fluoro-2-pyridinyl)methyl]acetamide;4-[1-[2-(1H-benzimidazol-2-yl)ethyl]azetidin-3-yl]-N-[(3-fluoro-2-pyridinyl)methyl]-4-oxobutanamide;tert-butyl 3-[4-[(3-fluoro-2-pyridinyl)methylamino]-4-oxobutanoyl]azetidine-1-carboxylate;tert-butyl N-[2-[(3-fluoro-2-pyridinyl)methylamino]-2-oxoethyl]carbamate;4-cyclobutyl-N-[(3-fluoro-2-pyridinyl)methyl]-4-oxobutanamide;(3-fluoro-2-pyridinyl)methanamine;methane;2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid;1-(2-nitrophenyl)but-3-en-2-one?
2-amino-N-[(3-fluoro-2-pyridinyl)methyl]acetamide;4-[1-[2-(1H-benzimidazol-2-yl)ethyl]azetidin-3-yl]-N-[(3-fluoro-2-pyridinyl)methyl]-4-oxobutanamide;tert-butyl 3-[4-[(3-fluoro-2-pyridinyl)methylamino]-4-oxobutanoyl]azetidine-1-carboxylate;tert-butyl N-[2-[(3-fluoro-2-pyridinyl)methylamino]-2-oxoethyl]carbamate;4-cyclobutyl-N-[(3-fluoro-2-pyridinyl)methyl]-4-oxobutanamide;(3-fluoro-2-pyridinyl)methanamine;methane;2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid;1-(2-nitrophenyl)but-3-en-2-one has a molecular weight of 2215.43 g/mol, XLogP of 12.18, 36 rotatable bonds, 12 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[(3-fluoro-2-pyridinyl)methyl]acetamide;4-[1-[2-(1H-benzimidazol-2-yl)ethyl]azetidin-3-yl]-N-[(3-fluoro-2-pyridinyl)methyl]-4-oxobutanamide;tert-butyl 3-[4-[(3-fluoro-2-pyridinyl)methylamino]-4-oxobutanoyl]azetidine-1-carboxylate;tert-butyl N-[2-[(3-fluoro-2-pyridinyl)methylamino]-2-oxoethyl]carbamate;4-cyclobutyl-N-[(3-fluoro-2-pyridinyl)methyl]-4-oxobutanamide;(3-fluoro-2-pyridinyl)methanamine;methane;2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid;1-(2-nitrophenyl)but-3-en-2-one is sourced from PubChem (CID 157259805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).