(1R,6E,19S,21R)-20-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5,5-dimethyl-14-(trifluoromethyl)-9-oxa-3,15,17,20-tetrazatetracyclo[17.3.1.01,21.011,16]tricosa-6,11(16),12,14-tetraene-4,18-dione

C37H37F3N8O5 — CID 153306882

IUPAC(1R,6E,19S,21R)-20-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5,5-dimethyl-14-(trifluoromethyl)-9-oxa-3,15,17,20-tetrazatetracyclo[17.3.1.01,21.011,16]tricosa-6,11(16),12,14-tetraene-4,18-dione
SMILESCC(=O)c1nn(CC(=O)N2[C@H]3C[C@@]4(CNC(=O)C(C)(C)/C=C/COCc5ccc(C(F)(F)F)nc5NC3=O)C[C@@H]24)c2ccc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C37H37F3N8O5/c1-20(49)31-25-12-22(24-15-41-21(2)42-16-24)6-8-26(25)47(46-31)17-30(50)48-27-13-36(14-29(36)48)19-43-34(52)35(3,4)10-5-11-53-18-23-7-9-28(37(38,39)40)44-32(23)45-33(27)51/h5-10,12,15-16,27,29H,11,13-14,17-19H2,1-4H3,(H,43,52)(H,44,45,51)/b10-5+/t27-,29+,36-/m0/s1
InChIKeyZHLUSDXNIBQAJR-RCBGAQCMSA-N
MW730.75 g/mol
LogP4.65
Rot. Bonds4

About (1R,6E,19S,21R)-20-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5,5-dimethyl-14-(trifluoromethyl)-9-oxa-3,15,17,20-tetrazatetracyclo[17.3.1.01,21.011,16]tricosa-6,11(16),12,14-tetraene-4,18-dione

(1R,6E,19S,21R)-20-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5,5-dimethyl-14-(trifluoromethyl)-9-oxa-3,15,17,20-tetrazatetracyclo[17.3.1.01,21.011,16]tricosa-6,11(16),12,14-tetraene-4,18-dione (PubChem CID 153306882) has the molecular formula C37H37F3N8O5 and a molecular weight of 730.75 g/mol. Its IUPAC name is (1R,6E,19S,21R)-20-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5,5-dimethyl-14-(trifluoromethyl)-9-oxa-3,15,17,20-tetrazatetracyclo[17.3.1.01,21.011,16]tricosa-6,11(16),12,14-tetraene-4,18-dione.

Molecular Properties

Compound Name(1R,6E,19S,21R)-20-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5,5-dimethyl-14-(trifluoromethyl)-9-oxa-3,15,17,20-tetrazatetracyclo[17.3.1.01,21.011,16]tricosa-6,11(16),12,14-tetraene-4,18-dione
PubChem CID153306882
Molecular FormulaC37H37F3N8O5
Molecular Weight730.75 g/mol
Exact Mass730.28
IUPAC Name(1R,6E,19S,21R)-20-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5,5-dimethyl-14-(trifluoromethyl)-9-oxa-3,15,17,20-tetrazatetracyclo[17.3.1.01,21.011,16]tricosa-6,11(16),12,14-tetraene-4,18-dione
SMILESCC(=O)c1nn(CC(=O)N2[C@H]3C[C@@]4(CNC(=O)C(C)(C)/C=C/COCc5ccc(C(F)(F)F)nc5NC3=O)C[C@@H]24)c2ccc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C37H37F3N8O5/c1-20(49)31-25-12-22(24-15-41-21(2)42-16-24)6-8-26(25)47(46-31)17-30(50)48-27-13-36(14-29(36)48)19-43-34(52)35(3,4)10-5-11-53-18-23-7-9-28(37(38,39)40)44-32(23)45-33(27)51/h5-10,12,15-16,27,29H,11,13-14,17-19H2,1-4H3,(H,43,52)(H,44,45,51)/b10-5+/t27-,29+,36-/m0/s1
InChIKeyZHLUSDXNIBQAJR-RCBGAQCMSA-N
XLogP4.65
TPSA161.30 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms53
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500730.75
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (1R,6E,19S,21R)-20-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5,5-dimethyl-14-(trifluoromethyl)-9-oxa-3,15,17,20-tetrazatetracyclo[17.3.1.01,21.011,16]tricosa-6,11(16),12,14-tetraene-4,18-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,6E,19S,21R)-20-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5,5-dimethyl-14-(trifluoromethyl)-9-oxa-3,15,17,20-tetrazatetracyclo[17.3.1.01,21.011,16]tricosa-6,11(16),12,14-tetraene-4,18-dione?
The IUPAC name of (1R,6E,19S,21R)-20-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5,5-dimethyl-14-(trifluoromethyl)-9-oxa-3,15,17,20-tetrazatetracyclo[17.3.1.01,21.011,16]tricosa-6,11(16),12,14-tetraene-4,18-dione (CID 153306882) is (1R,6E,19S,21R)-20-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5,5-dimethyl-14-(trifluoromethyl)-9-oxa-3,15,17,20-tetrazatetracyclo[17.3.1.01,21.011,16]tricosa-6,11(16),12,14-tetraene-4,18-dione.
What is the SMILES notation for (1R,6E,19S,21R)-20-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5,5-dimethyl-14-(trifluoromethyl)-9-oxa-3,15,17,20-tetrazatetracyclo[17.3.1.01,21.011,16]tricosa-6,11(16),12,14-tetraene-4,18-dione?
The canonical SMILES for (1R,6E,19S,21R)-20-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5,5-dimethyl-14-(trifluoromethyl)-9-oxa-3,15,17,20-tetrazatetracyclo[17.3.1.01,21.011,16]tricosa-6,11(16),12,14-tetraene-4,18-dione is CC(=O)c1nn(CC(=O)N2[C@H]3C[C@@]4(CNC(=O)C(C)(C)/C=C/COCc5ccc(C(F)(F)F)nc5NC3=O)C[C@@H]24)c2ccc(-c3cnc(C)nc3)cc12.
What is the InChIKey of (1R,6E,19S,21R)-20-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5,5-dimethyl-14-(trifluoromethyl)-9-oxa-3,15,17,20-tetrazatetracyclo[17.3.1.01,21.011,16]tricosa-6,11(16),12,14-tetraene-4,18-dione?
The InChIKey is ZHLUSDXNIBQAJR-RCBGAQCMSA-N. The full InChI is InChI=1S/C37H37F3N8O5/c1-20(49)31-25-12-22(24-15-41-21(2)42-16-24)6-8-26(25)47(46-31)17-30(50)48-27-13-36(14-29(36)48)19-43-34(52)35(3,4)10-5-11-53-18-23-7-9-28(37(38,39)40)44-32(23)45-33(27)51/h5-10,12,15-16,27,29H,11,13-14,17-19H2,1-4H3,(H,43,52)(H,44,45,51)/b10-5+/t27-,29+,36-/m0/s1.
What are the key properties of (1R,6E,19S,21R)-20-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5,5-dimethyl-14-(trifluoromethyl)-9-oxa-3,15,17,20-tetrazatetracyclo[17.3.1.01,21.011,16]tricosa-6,11(16),12,14-tetraene-4,18-dione?
(1R,6E,19S,21R)-20-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5,5-dimethyl-14-(trifluoromethyl)-9-oxa-3,15,17,20-tetrazatetracyclo[17.3.1.01,21.011,16]tricosa-6,11(16),12,14-tetraene-4,18-dione has a molecular weight of 730.75 g/mol, XLogP of 4.65, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6E,19S,21R)-20-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5,5-dimethyl-14-(trifluoromethyl)-9-oxa-3,15,17,20-tetrazatetracyclo[17.3.1.01,21.011,16]tricosa-6,11(16),12,14-tetraene-4,18-dione is sourced from PubChem (CID 153306882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).