(1R,18S,20R)-19-[2-[3-acetyl-7-(fluoromethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-13-bromo-8-oxa-14,16,19-triazatetracyclo[16.3.1.01,20.010,15]docosa-5,10(15),11,13-tetraen-17-one;(1R,18S,20R)-13-bromo-8-oxa-14,16,19-triazatetracyclo[16.3.1.01,20.010,15]docosa-5,10(15),11,13-tetraen-17-one;tert-butyl (1R,18S,20R)-13-bromo-17-oxo-8-oxa-14,16,19-triazatetracyclo[16.3.1.01,20.010,15]docosa-5,10(15),11,13-tetraene-19-carboxylate;tert-butyl (1R,3S,5R)-3-[[6-bromo-3-(prop-2-enoxymethyl)-2-pyridinyl]carbamoyl]-5-pent-4-enyl-2-azabicyclo[3.1.0]hexane-2-carboxylate;2-[2-(fluoromethyl)-4-(2-methylpyrimidin-5-yl)-6-(2-oxopropanimidoyl)anilino]acetic acid

C118H138Br4F2N20O17 — CID 158085684

About (1R,18S,20R)-19-[2-[3-acetyl-7-(fluoromethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-13-bromo-8-oxa-14,16,19-triazatetracyclo[16.3.1.01,20.010,15]docosa-5,10(15),11,13-tetraen-17-one;(1R,18S,20R)-13-bromo-8-oxa-14,16,19-triazatetracyclo[16.3.1.01,20.010,15]docosa-5,10(15),11,13-tetraen-17-one;tert-butyl (1R,18S,20R)-13-bromo-17-oxo-8-oxa-14,16,19-triazatetracyclo[16.3.1.01,20.010,15]docosa-5,10(15),11,13-tetraene-19-carboxylate;tert-butyl (1R,3S,5R)-3-[[6-bromo-3-(prop-2-enoxymethyl)-2-pyridinyl]carbamoyl]-5-pent-4-enyl-2-azabicyclo[3.1.0]hexane-2-carboxylate;2-[2-(fluoromethyl)-4-(2-methylpyrimidin-5-yl)-6-(2-oxopropanimidoyl)anilino]acetic acid

(1R,18S,20R)-19-[2-[3-acetyl-7-(fluoromethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-13-bromo-8-oxa-14,16,19-triazatetracyclo[16.3.1.01,20.010,15]docosa-5,10(15),11,13-tetraen-17-one;(1R,18S,20R)-13-bromo-8-oxa-14,16,19-triazatetracyclo[16.3.1.01,20.010,15]docosa-5,10(15),11,13-tetraen-17-one;tert-butyl (1R,18S,20R)-13-bromo-17-oxo-8-oxa-14,16,19-triazatetracyclo[16.3.1.01,20.010,15]docosa-5,10(15),11,13-tetraene-19-carboxylate;tert-butyl (1R,3S,5R)-3-[[6-bromo-3-(prop-2-enoxymethyl)-2-pyridinyl]carbamoyl]-5-pent-4-enyl-2-azabicyclo[3.1.0]hexane-2-carboxylate;2-[2-(fluoromethyl)-4-(2-methylpyrimidin-5-yl)-6-(2-oxopropanimidoyl)anilino]acetic acid (PubChem CID 158085684) has the molecular formula C118H138Br4F2N20O17 and a molecular weight of 2466.14 g/mol. Its IUPAC name is (1R,18S,20R)-19-[2-[3-acetyl-7-(fluoromethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-13-bromo-8-oxa-14,16,19-triazatetracyclo[16.3.1.01,20.010,15]docosa-5,10(15),11,13-tetraen-17-one;(1R,18S,20R)-13-bromo-8-oxa-14,16,19-triazatetracyclo[16.3.1.01,20.010,15]docosa-5,10(15),11,13-tetraen-17-one;tert-butyl (1R,18S,20R)-13-bromo-17-oxo-8-oxa-14,16,19-triazatetracyclo[16.3.1.01,20.010,15]docosa-5,10(15),11,13-tetraene-19-carboxylate;tert-butyl (1R,3S,5R)-3-[[6-bromo-3-(prop-2-enoxymethyl)-2-pyridinyl]carbamoyl]-5-pent-4-enyl-2-azabicyclo[3.1.0]hexane-2-carboxylate;2-[2-(fluoromethyl)-4-(2-methylpyrimidin-5-yl)-6-(2-oxopropanimidoyl)anilino]acetic acid.

Molecular Properties

• Compound Name: (1R,18S,20R)-19-[2-[3-acetyl-7-(fluoromethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-13-bromo-8-oxa-14,16,19-triazatetracyclo[16.3.1.01,20.010,15]docosa-5,10(15),11,13-tetraen-17-one;(1R,18S,20R)-13-bromo-8-oxa-14,16,19-triazatetracyclo[16.3.1.01,20.010,15]docosa-5,10(15),11,13-tetraen-17-one;tert-butyl (1R,18S,20R)-13-bromo-17-oxo-8-oxa-14,16,19-triazatetracyclo[16.3.1.01,20.010,15]docosa-5,10(15),11,13-tetraene-19-carboxylate;tert-butyl (1R,3S,5R)-3-[[6-bromo-3-(prop-2-enoxymethyl)-2-pyridinyl]carbamoyl]-5-pent-4-enyl-2-azabicyclo[3.1.0]hexane-2-carboxylate;2-[2-(fluoromethyl)-4-(2-methylpyrimidin-5-yl)-6-(2-oxopropanimidoyl)anilino]acetic acid
• PubChem CID: 158085684
• Molecular Formula: C118H138Br4F2N20O17
• Molecular Weight: 2466.14 g/mol
• Exact Mass: 2460.73
• IUPAC Name: (1R,18S,20R)-19-[2-[3-acetyl-7-(fluoromethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-13-bromo-8-oxa-14,16,19-triazatetracyclo[16.3.1.01,20.010,15]docosa-5,10(15),11,13-tetraen-17-one;(1R,18S,20R)-13-bromo-8-oxa-14,16,19-triazatetracyclo[16.3.1.01,20.010,15]docosa-5,10(15),11,13-tetraen-17-one;tert-butyl (1R,18S,20R)-13-bromo-17-oxo-8-oxa-14,16,19-triazatetracyclo[16.3.1.01,20.010,15]docosa-5,10(15),11,13-tetraene-19-carboxylate;tert-butyl (1R,3S,5R)-3-[[6-bromo-3-(prop-2-enoxymethyl)-2-pyridinyl]carbamoyl]-5-pent-4-enyl-2-azabicyclo[3.1.0]hexane-2-carboxylate;2-[2-(fluoromethyl)-4-(2-methylpyrimidin-5-yl)-6-(2-oxopropanimidoyl)anilino]acetic acid
• SMILES: C=CCCC[C@@]12C[C@@H](C(=O)Nc3nc(Br)ccc3COCC=C)N(C(=O)OC(C)(C)C)[C@@H]1C2.CC(=O)c1nn(CC(=O)N2[C@H]3C[C@@]4(CCCC=CCOCc5ccc(Br)nc5NC3=O)C[C@@H]24)c2c(CF)cc(-c3cnc(C)nc3)cc12.CC(C)(C)OC(=O)N1[C@H]2C[C@@]3(CCCC=CCOCc4ccc(Br)nc4NC2=O)C[C@@H]13.O=C1Nc2nc(Br)ccc2COCC=CCCC[C@@]23C[C@@H]1N[C@@H]2C3.[H]/N=C(\C(C)=O)c1cc(-c2cnc(C)nc2)cc(CF)c1NCC(=O)O
• InChI: InChI=1S/C35H35BrFN7O4.C25H34BrN3O4.C23H30BrN3O4.C18H22BrN3O2.C17H17FN4O3/c1-20(45)31-26-12-23(25-16-38-21(2)39-17-25)11-24(15-37)32(26)43(42-31)18-30(46)44-27-13-35(14-28(35)44)9-5-3-4-6-10-48-19-22-7-8-29(36)40-33(22)41-34(27)47;1-6-8-9-12-25-14-18(29(19(25)15-25)23(31)33-24(3,4)5)22(30)28-21-17(16-32-13-7-2)10-11-20(26)27-21;1-22(2,3)31-21(29)27-16-12-23(13-17(23)27)10-6-4-5-7-11-30-14-15-8-9-18(24)25-19(15)26-20(16)28;19-15-6-5-12-11-24-8-4-2-1-3-7-18-9-13(20-14(18)10-18)17(23)22-16(12)21-15;1-9(23)16(19)14-4-11(13-6-20-10(2)21-7-13)3-12(5-18)17(14)22-8-15(24)25/h4,6-8,11-12,16-17,27-28H,3,5,9-10,13-15,18-19H2,1-2H3,(H,40,41,47);6-7,10-11,18-19H,1-2,8-9,12-16H2,3-5H3,(H,27,28,30);5,7-9,16-17H,4,6,10-14H2,1-3H3,(H,25,26,28);2,4-6,13-14,20H,1,3,7-11H2,(H,21,22,23);3-4,6-7,19,22H,5,8H2,1-2H3,(H,24,25)/b;;;;19-16+/t27-,28+,35-;18-,19+,25-;16-,17+,23-;13-,14+,18-;/m0000./s1
• InChIKey: FNMGQFHKRWSXIZ-DZWUHQTPSA-N
• XLogP: 21.84
• TPSA: 473.00 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 29
• Rotatable Bonds: 22
• Heavy Atoms: 161
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2466.14
LogP ≤ 5	21.84
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,18S,20R)-19-[2-[3-acetyl-7-(fluoromethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-13-bromo-8-oxa-14,16,19-triazatetracyclo[16.3.1.01,20.010,15]docosa-5,10(15),11,13-tetraen-17-one;(1R,18S,20R)-13-bromo-8-oxa-14,16,19-triazatetracyclo[16.3.1.01,20.010,15]docosa-5,10(15),11,13-tetraen-17-one;tert-butyl (1R,18S,20R)-13-bromo-17-oxo-8-oxa-14,16,19-triazatetracyclo[16.3.1.01,20.010,15]docosa-5,10(15),11,13-tetraene-19-carboxylate;tert-butyl (1R,3S,5R)-3-[[6-bromo-3-(prop-2-enoxymethyl)-2-pyridinyl]carbamoyl]-5-pent-4-enyl-2-azabicyclo[3.1.0]hexane-2-carboxylate;2-[2-(fluoromethyl)-4-(2-methylpyrimidin-5-yl)-6-(2-oxopropanimidoyl)anilino]acetic acid?

The IUPAC name of (1R,18S,20R)-19-[2-[3-acetyl-7-(fluoromethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-13-bromo-8-oxa-14,16,19-triazatetracyclo[16.3.1.01,20.010,15]docosa-5,10(15),11,13-tetraen-17-one;(1R,18S,20R)-13-bromo-8-oxa-14,16,19-triazatetracyclo[16.3.1.01,20.010,15]docosa-5,10(15),11,13-tetraen-17-one;tert-butyl (1R,18S,20R)-13-bromo-17-oxo-8-oxa-14,16,19-triazatetracyclo[16.3.1.01,20.010,15]docosa-5,10(15),11,13-tetraene-19-carboxylate;tert-butyl (1R,3S,5R)-3-[[6-bromo-3-(prop-2-enoxymethyl)-2-pyridinyl]carbamoyl]-5-pent-4-enyl-2-azabicyclo[3.1.0]hexane-2-carboxylate;2-[2-(fluoromethyl)-4-(2-methylpyrimidin-5-yl)-6-(2-oxopropanimidoyl)anilino]acetic acid (CID 158085684) is (1R,18S,20R)-19-[2-[3-acetyl-7-(fluoromethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-13-bromo-8-oxa-14,16,19-triazatetracyclo[16.3.1.01,20.010,15]docosa-5,10(15),11,13-tetraen-17-one;(1R,18S,20R)-13-bromo-8-oxa-14,16,19-triazatetracyclo[16.3.1.01,20.010,15]docosa-5,10(15),11,13-tetraen-17-one;tert-butyl (1R,18S,20R)-13-bromo-17-oxo-8-oxa-14,16,19-triazatetracyclo[16.3.1.01,20.010,15]docosa-5,10(15),11,13-tetraene-19-carboxylate;tert-butyl (1R,3S,5R)-3-[[6-bromo-3-(prop-2-enoxymethyl)-2-pyridinyl]carbamoyl]-5-pent-4-enyl-2-azabicyclo[3.1.0]hexane-2-carboxylate;2-[2-(fluoromethyl)-4-(2-methylpyrimidin-5-yl)-6-(2-oxopropanimidoyl)anilino]acetic acid.

What is the SMILES notation for (1R,18S,20R)-19-[2-[3-acetyl-7-(fluoromethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-13-bromo-8-oxa-14,16,19-triazatetracyclo[16.3.1.01,20.010,15]docosa-5,10(15),11,13-tetraen-17-one;(1R,18S,20R)-13-bromo-8-oxa-14,16,19-triazatetracyclo[16.3.1.01,20.010,15]docosa-5,10(15),11,13-tetraen-17-one;tert-butyl (1R,18S,20R)-13-bromo-17-oxo-8-oxa-14,16,19-triazatetracyclo[16.3.1.01,20.010,15]docosa-5,10(15),11,13-tetraene-19-carboxylate;tert-butyl (1R,3S,5R)-3-[[6-bromo-3-(prop-2-enoxymethyl)-2-pyridinyl]carbamoyl]-5-pent-4-enyl-2-azabicyclo[3.1.0]hexane-2-carboxylate;2-[2-(fluoromethyl)-4-(2-methylpyrimidin-5-yl)-6-(2-oxopropanimidoyl)anilino]acetic acid?

The canonical SMILES for (1R,18S,20R)-19-[2-[3-acetyl-7-(fluoromethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-13-bromo-8-oxa-14,16,19-triazatetracyclo[16.3.1.01,20.010,15]docosa-5,10(15),11,13-tetraen-17-one;(1R,18S,20R)-13-bromo-8-oxa-14,16,19-triazatetracyclo[16.3.1.01,20.010,15]docosa-5,10(15),11,13-tetraen-17-one;tert-butyl (1R,18S,20R)-13-bromo-17-oxo-8-oxa-14,16,19-triazatetracyclo[16.3.1.01,20.010,15]docosa-5,10(15),11,13-tetraene-19-carboxylate;tert-butyl (1R,3S,5R)-3-[[6-bromo-3-(prop-2-enoxymethyl)-2-pyridinyl]carbamoyl]-5-pent-4-enyl-2-azabicyclo[3.1.0]hexane-2-carboxylate;2-[2-(fluoromethyl)-4-(2-methylpyrimidin-5-yl)-6-(2-oxopropanimidoyl)anilino]acetic acid is C=CCCC[C@@]12C[C@@H](C(=O)Nc3nc(Br)ccc3COCC=C)N(C(=O)OC(C)(C)C)[C@@H]1C2.CC(=O)c1nn(CC(=O)N2[C@H]3C[C@@]4(CCCC=CCOCc5ccc(Br)nc5NC3=O)C[C@@H]24)c2c(CF)cc(-c3cnc(C)nc3)cc12.CC(C)(C)OC(=O)N1[C@H]2C[C@@]3(CCCC=CCOCc4ccc(Br)nc4NC2=O)C[C@@H]13.O=C1Nc2nc(Br)ccc2COCC=CCCC[C@@]23C[C@@H]1N[C@@H]2C3.[H]/N=C(\C(C)=O)c1cc(-c2cnc(C)nc2)cc(CF)c1NCC(=O)O.

What is the InChIKey of (1R,18S,20R)-19-[2-[3-acetyl-7-(fluoromethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-13-bromo-8-oxa-14,16,19-triazatetracyclo[16.3.1.01,20.010,15]docosa-5,10(15),11,13-tetraen-17-one;(1R,18S,20R)-13-bromo-8-oxa-14,16,19-triazatetracyclo[16.3.1.01,20.010,15]docosa-5,10(15),11,13-tetraen-17-one;tert-butyl (1R,18S,20R)-13-bromo-17-oxo-8-oxa-14,16,19-triazatetracyclo[16.3.1.01,20.010,15]docosa-5,10(15),11,13-tetraene-19-carboxylate;tert-butyl (1R,3S,5R)-3-[[6-bromo-3-(prop-2-enoxymethyl)-2-pyridinyl]carbamoyl]-5-pent-4-enyl-2-azabicyclo[3.1.0]hexane-2-carboxylate;2-[2-(fluoromethyl)-4-(2-methylpyrimidin-5-yl)-6-(2-oxopropanimidoyl)anilino]acetic acid?

The InChIKey is FNMGQFHKRWSXIZ-DZWUHQTPSA-N. The full InChI is InChI=1S/C35H35BrFN7O4.C25H34BrN3O4.C23H30BrN3O4.C18H22BrN3O2.C17H17FN4O3/c1-20(45)31-26-12-23(25-16-38-21(2)39-17-25)11-24(15-37)32(26)43(42-31)18-30(46)44-27-13-35(14-28(35)44)9-5-3-4-6-10-48-19-22-7-8-29(36)40-33(22)41-34(27)47;1-6-8-9-12-25-14-18(29(19(25)15-25)23(31)33-24(3,4)5)22(30)28-21-17(16-32-13-7-2)10-11-20(26)27-21;1-22(2,3)31-21(29)27-16-12-23(13-17(23)27)10-6-4-5-7-11-30-14-15-8-9-18(24)25-19(15)26-20(16)28;19-15-6-5-12-11-24-8-4-2-1-3-7-18-9-13(20-14(18)10-18)17(23)22-16(12)21-15;1-9(23)16(19)14-4-11(13-6-20-10(2)21-7-13)3-12(5-18)17(14)22-8-15(24)25/h4,6-8,11-12,16-17,27-28H,3,5,9-10,13-15,18-19H2,1-2H3,(H,40,41,47);6-7,10-11,18-19H,1-2,8-9,12-16H2,3-5H3,(H,27,28,30);5,7-9,16-17H,4,6,10-14H2,1-3H3,(H,25,26,28);2,4-6,13-14,20H,1,3,7-11H2,(H,21,22,23);3-4,6-7,19,22H,5,8H2,1-2H3,(H,24,25)/b;;;;19-16+/t27-,28+,35-;18-,19+,25-;16-,17+,23-;13-,14+,18-;/m0000./s1.

What are the key properties of (1R,18S,20R)-19-[2-[3-acetyl-7-(fluoromethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-13-bromo-8-oxa-14,16,19-triazatetracyclo[16.3.1.01,20.010,15]docosa-5,10(15),11,13-tetraen-17-one;(1R,18S,20R)-13-bromo-8-oxa-14,16,19-triazatetracyclo[16.3.1.01,20.010,15]docosa-5,10(15),11,13-tetraen-17-one;tert-butyl (1R,18S,20R)-13-bromo-17-oxo-8-oxa-14,16,19-triazatetracyclo[16.3.1.01,20.010,15]docosa-5,10(15),11,13-tetraene-19-carboxylate;tert-butyl (1R,3S,5R)-3-[[6-bromo-3-(prop-2-enoxymethyl)-2-pyridinyl]carbamoyl]-5-pent-4-enyl-2-azabicyclo[3.1.0]hexane-2-carboxylate;2-[2-(fluoromethyl)-4-(2-methylpyrimidin-5-yl)-6-(2-oxopropanimidoyl)anilino]acetic acid?

(1R,18S,20R)-19-[2-[3-acetyl-7-(fluoromethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-13-bromo-8-oxa-14,16,19-triazatetracyclo[16.3.1.01,20.010,15]docosa-5,10(15),11,13-tetraen-17-one;(1R,18S,20R)-13-bromo-8-oxa-14,16,19-triazatetracyclo[16.3.1.01,20.010,15]docosa-5,10(15),11,13-tetraen-17-one;tert-butyl (1R,18S,20R)-13-bromo-17-oxo-8-oxa-14,16,19-triazatetracyclo[16.3.1.01,20.010,15]docosa-5,10(15),11,13-tetraene-19-carboxylate;tert-butyl (1R,3S,5R)-3-[[6-bromo-3-(prop-2-enoxymethyl)-2-pyridinyl]carbamoyl]-5-pent-4-enyl-2-azabicyclo[3.1.0]hexane-2-carboxylate;2-[2-(fluoromethyl)-4-(2-methylpyrimidin-5-yl)-6-(2-oxopropanimidoyl)anilino]acetic acid has a molecular weight of 2466.14 g/mol, XLogP of 21.84, 22 rotatable bonds, 8 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,18S,20R)-19-[2-[3-acetyl-7-(fluoromethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-13-bromo-8-oxa-14,16,19-triazatetracyclo[16.3.1.01,20.010,15]docosa-5,10(15),11,13-tetraen-17-one;(1R,18S,20R)-13-bromo-8-oxa-14,16,19-triazatetracyclo[16.3.1.01,20.010,15]docosa-5,10(15),11,13-tetraen-17-one;tert-butyl (1R,18S,20R)-13-bromo-17-oxo-8-oxa-14,16,19-triazatetracyclo[16.3.1.01,20.010,15]docosa-5,10(15),11,13-tetraene-19-carboxylate;tert-butyl (1R,3S,5R)-3-[[6-bromo-3-(prop-2-enoxymethyl)-2-pyridinyl]carbamoyl]-5-pent-4-enyl-2-azabicyclo[3.1.0]hexane-2-carboxylate;2-[2-(fluoromethyl)-4-(2-methylpyrimidin-5-yl)-6-(2-oxopropanimidoyl)anilino]acetic acid is sourced from PubChem (CID 158085684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).