(1R,6E,19S,21R)-20-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-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

C36H36F3N9O5 — CID 153306899

IUPAC(1R,6E,19S,21R)-20-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-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)c2cnc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C36H36F3N9O5/c1-19(49)30-23-10-24(22-13-40-20(2)41-14-22)42-15-26(23)47(46-30)16-29(50)48-25-11-35(12-28(35)48)18-43-33(52)34(3,4)8-5-9-53-17-21-6-7-27(36(37,38)39)44-31(21)45-32(25)51/h5-8,10,13-15,25,28H,9,11-12,16-18H2,1-4H3,(H,43,52)(H,44,45,51)/b8-5+/t25-,28+,35-/m0/s1
InChIKeyGUQAJCJRTVRVPQ-DUPXJSGLSA-N
MW731.74 g/mol
LogP4.04
Rot. Bonds4

About (1R,6E,19S,21R)-20-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-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)pyrazolo[3,4-c]pyridin-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 153306899) has the molecular formula C36H36F3N9O5 and a molecular weight of 731.74 g/mol. Its IUPAC name is (1R,6E,19S,21R)-20-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-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)pyrazolo[3,4-c]pyridin-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 CID153306899
Molecular FormulaC36H36F3N9O5
Molecular Weight731.74 g/mol
Exact Mass731.28
IUPAC Name(1R,6E,19S,21R)-20-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-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)c2cnc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C36H36F3N9O5/c1-19(49)30-23-10-24(22-13-40-20(2)41-14-22)42-15-26(23)47(46-30)16-29(50)48-25-11-35(12-28(35)48)18-43-33(52)34(3,4)8-5-9-53-17-21-6-7-27(36(37,38)39)44-31(21)45-32(25)51/h5-8,10,13-15,25,28H,9,11-12,16-18H2,1-4H3,(H,43,52)(H,44,45,51)/b8-5+/t25-,28+,35-/m0/s1
InChIKeyGUQAJCJRTVRVPQ-DUPXJSGLSA-N
XLogP4.04
TPSA174.19 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500731.74
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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)pyrazolo[3,4-c]pyridin-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)pyrazolo[3,4-c]pyridin-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)pyrazolo[3,4-c]pyridin-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 153306899) is (1R,6E,19S,21R)-20-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-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)pyrazolo[3,4-c]pyridin-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)pyrazolo[3,4-c]pyridin-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)c2cnc(-c3cnc(C)nc3)cc12.
What is the InChIKey of (1R,6E,19S,21R)-20-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-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 GUQAJCJRTVRVPQ-DUPXJSGLSA-N. The full InChI is InChI=1S/C36H36F3N9O5/c1-19(49)30-23-10-24(22-13-40-20(2)41-14-22)42-15-26(23)47(46-30)16-29(50)48-25-11-35(12-28(35)48)18-43-33(52)34(3,4)8-5-9-53-17-21-6-7-27(36(37,38)39)44-31(21)45-32(25)51/h5-8,10,13-15,25,28H,9,11-12,16-18H2,1-4H3,(H,43,52)(H,44,45,51)/b8-5+/t25-,28+,35-/m0/s1.
What are the key properties of (1R,6E,19S,21R)-20-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-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)pyrazolo[3,4-c]pyridin-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 731.74 g/mol, XLogP of 4.04, 4 rotatable bonds, 2 hydrogen bond donors, and 11 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)pyrazolo[3,4-c]pyridin-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 153306899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).