(9S)-N-[2-[2-(oxan-2-yloxy)ethoxy]pyrimidin-4-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxamide

C28H29F3N6O4 — CID 121350452

IUPAC(9S)-N-[2-[2-(oxan-2-yloxy)ethoxy]pyrimidin-4-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxamide
SMILESO=C(Nc1ccnc(OCCOC2CCCCO2)n1)C1C[C@H]2CN1c1ccc(-c3cccc(C(F)(F)F)c3)nc1N2
InChIInChI=1S/C28H29F3N6O4/c29-28(30,31)18-5-3-4-17(14-18)20-7-8-21-25(34-20)33-19-15-22(37(21)16-19)26(38)35-23-9-10-32-27(36-23)41-13-12-40-24-6-1-2-11-39-24/h3-5,7-10,14,19,22,24H,1-2,6,11-13,15-16H2,(H,33,34)(H,32,35,36,38)/t19-,22?,24?/m0/s1
InChIKeyDWGROXRPFRTKJL-HRRASNIPSA-N
MW570.57 g/mol
LogP4.49
Rot. Bonds8

About (9S)-N-[2-[2-(oxan-2-yloxy)ethoxy]pyrimidin-4-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxamide

(9S)-N-[2-[2-(oxan-2-yloxy)ethoxy]pyrimidin-4-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxamide (PubChem CID 121350452) has the molecular formula C28H29F3N6O4 and a molecular weight of 570.57 g/mol. Its IUPAC name is (9S)-N-[2-[2-(oxan-2-yloxy)ethoxy]pyrimidin-4-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxamide.

Molecular Properties

Compound Name(9S)-N-[2-[2-(oxan-2-yloxy)ethoxy]pyrimidin-4-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxamide
PubChem CID121350452
Molecular FormulaC28H29F3N6O4
Molecular Weight570.57 g/mol
Exact Mass570.22
IUPAC Name(9S)-N-[2-[2-(oxan-2-yloxy)ethoxy]pyrimidin-4-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxamide
SMILESO=C(Nc1ccnc(OCCOC2CCCCO2)n1)C1C[C@H]2CN1c1ccc(-c3cccc(C(F)(F)F)c3)nc1N2
InChIInChI=1S/C28H29F3N6O4/c29-28(30,31)18-5-3-4-17(14-18)20-7-8-21-25(34-20)33-19-15-22(37(21)16-19)26(38)35-23-9-10-32-27(36-23)41-13-12-40-24-6-1-2-11-39-24/h3-5,7-10,14,19,22,24H,1-2,6,11-13,15-16H2,(H,33,34)(H,32,35,36,38)/t19-,22?,24?/m0/s1
InChIKeyDWGROXRPFRTKJL-HRRASNIPSA-N
XLogP4.49
TPSA110.73 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.57
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (9S)-N-[2-[2-(oxan-2-yloxy)ethoxy]pyrimidin-4-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (9S)-N-[2-[2-(oxan-2-yloxy)ethoxy]pyrimidin-4-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxamide?
The IUPAC name of (9S)-N-[2-[2-(oxan-2-yloxy)ethoxy]pyrimidin-4-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxamide (CID 121350452) is (9S)-N-[2-[2-(oxan-2-yloxy)ethoxy]pyrimidin-4-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxamide.
What is the SMILES notation for (9S)-N-[2-[2-(oxan-2-yloxy)ethoxy]pyrimidin-4-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxamide?
The canonical SMILES for (9S)-N-[2-[2-(oxan-2-yloxy)ethoxy]pyrimidin-4-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxamide is O=C(Nc1ccnc(OCCOC2CCCCO2)n1)C1C[C@H]2CN1c1ccc(-c3cccc(C(F)(F)F)c3)nc1N2.
What is the InChIKey of (9S)-N-[2-[2-(oxan-2-yloxy)ethoxy]pyrimidin-4-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxamide?
The InChIKey is DWGROXRPFRTKJL-HRRASNIPSA-N. The full InChI is InChI=1S/C28H29F3N6O4/c29-28(30,31)18-5-3-4-17(14-18)20-7-8-21-25(34-20)33-19-15-22(37(21)16-19)26(38)35-23-9-10-32-27(36-23)41-13-12-40-24-6-1-2-11-39-24/h3-5,7-10,14,19,22,24H,1-2,6,11-13,15-16H2,(H,33,34)(H,32,35,36,38)/t19-,22?,24?/m0/s1.
What are the key properties of (9S)-N-[2-[2-(oxan-2-yloxy)ethoxy]pyrimidin-4-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxamide?
(9S)-N-[2-[2-(oxan-2-yloxy)ethoxy]pyrimidin-4-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxamide has a molecular weight of 570.57 g/mol, XLogP of 4.49, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-N-[2-[2-(oxan-2-yloxy)ethoxy]pyrimidin-4-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxamide is sourced from PubChem (CID 121350452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).