(9S)-N-(2,6-dimethoxypyrimidin-4-yl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide

C24H23F3N6O3 — CID 118968982

IUPAC(9S)-N-(2,6-dimethoxypyrimidin-4-yl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide
SMILESCOc1cc(NC(=O)N2c3nc(-c4cccc(C(F)(F)F)c4)ccc3N3CCC[C@H]2C3)nc(OC)n1
InChIInChI=1S/C24H23F3N6O3/c1-35-20-12-19(29-22(31-20)36-2)30-23(34)33-16-7-4-10-32(13-16)18-9-8-17(28-21(18)33)14-5-3-6-15(11-14)24(25,26)27/h3,5-6,8-9,11-12,16H,4,7,10,13H2,1-2H3,(H,29,30,31,34)/t16-/m0/s1
InChIKeyCHAFBOMOQLNQFM-INIZCTEOSA-N
MW500.48 g/mol
LogP4.60
Rot. Bonds4

About (9S)-N-(2,6-dimethoxypyrimidin-4-yl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide

(9S)-N-(2,6-dimethoxypyrimidin-4-yl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide (PubChem CID 118968982) has the molecular formula C24H23F3N6O3 and a molecular weight of 500.48 g/mol. Its IUPAC name is (9S)-N-(2,6-dimethoxypyrimidin-4-yl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide.

Molecular Properties

Compound Name(9S)-N-(2,6-dimethoxypyrimidin-4-yl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide
PubChem CID118968982
Molecular FormulaC24H23F3N6O3
Molecular Weight500.48 g/mol
Exact Mass500.18
IUPAC Name(9S)-N-(2,6-dimethoxypyrimidin-4-yl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide
SMILESCOc1cc(NC(=O)N2c3nc(-c4cccc(C(F)(F)F)c4)ccc3N3CCC[C@H]2C3)nc(OC)n1
InChIInChI=1S/C24H23F3N6O3/c1-35-20-12-19(29-22(31-20)36-2)30-23(34)33-16-7-4-10-32(13-16)18-9-8-17(28-21(18)33)14-5-3-6-15(11-14)24(25,26)27/h3,5-6,8-9,11-12,16H,4,7,10,13H2,1-2H3,(H,29,30,31,34)/t16-/m0/s1
InChIKeyCHAFBOMOQLNQFM-INIZCTEOSA-N
XLogP4.60
TPSA92.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.48
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (9S)-N-(2,6-dimethoxypyrimidin-4-yl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (9S)-N-(2,6-dimethoxypyrimidin-4-yl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide?
The IUPAC name of (9S)-N-(2,6-dimethoxypyrimidin-4-yl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide (CID 118968982) is (9S)-N-(2,6-dimethoxypyrimidin-4-yl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide.
What is the SMILES notation for (9S)-N-(2,6-dimethoxypyrimidin-4-yl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide?
The canonical SMILES for (9S)-N-(2,6-dimethoxypyrimidin-4-yl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide is COc1cc(NC(=O)N2c3nc(-c4cccc(C(F)(F)F)c4)ccc3N3CCC[C@H]2C3)nc(OC)n1.
What is the InChIKey of (9S)-N-(2,6-dimethoxypyrimidin-4-yl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide?
The InChIKey is CHAFBOMOQLNQFM-INIZCTEOSA-N. The full InChI is InChI=1S/C24H23F3N6O3/c1-35-20-12-19(29-22(31-20)36-2)30-23(34)33-16-7-4-10-32(13-16)18-9-8-17(28-21(18)33)14-5-3-6-15(11-14)24(25,26)27/h3,5-6,8-9,11-12,16H,4,7,10,13H2,1-2H3,(H,29,30,31,34)/t16-/m0/s1.
What are the key properties of (9S)-N-(2,6-dimethoxypyrimidin-4-yl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide?
(9S)-N-(2,6-dimethoxypyrimidin-4-yl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide has a molecular weight of 500.48 g/mol, XLogP of 4.60, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-N-(2,6-dimethoxypyrimidin-4-yl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide is sourced from PubChem (CID 118968982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).