(9S)-8-N-pyridin-2-yl-5-N-(1,1,1-trifluoro-3-methoxypropan-2-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide

C20H21F3N6O3 — CID 118107339

IUPAC(9S)-8-N-pyridin-2-yl-5-N-(1,1,1-trifluoro-3-methoxypropan-2-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide
SMILESCOCC(NC(=O)c1ccc2c(n1)N(C(=O)Nc1ccccn1)[C@H]1CCN2C1)C(F)(F)F
InChIInChI=1S/C20H21F3N6O3/c1-32-11-15(20(21,22)23)26-18(30)13-5-6-14-17(25-13)29(12-7-9-28(14)10-12)19(31)27-16-4-2-3-8-24-16/h2-6,8,12,15H,7,9-11H2,1H3,(H,26,30)(H,24,27,31)/t12-,15?/m0/s1
InChIKeyHNODSRSRBLZSAV-SFVWDYPZSA-N
MW450.42 g/mol
LogP2.41
Rot. Bonds5

About (9S)-8-N-pyridin-2-yl-5-N-(1,1,1-trifluoro-3-methoxypropan-2-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide

(9S)-8-N-pyridin-2-yl-5-N-(1,1,1-trifluoro-3-methoxypropan-2-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide (PubChem CID 118107339) has the molecular formula C20H21F3N6O3 and a molecular weight of 450.42 g/mol. Its IUPAC name is (9S)-8-N-pyridin-2-yl-5-N-(1,1,1-trifluoro-3-methoxypropan-2-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide.

Molecular Properties

Compound Name(9S)-8-N-pyridin-2-yl-5-N-(1,1,1-trifluoro-3-methoxypropan-2-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide
PubChem CID118107339
Molecular FormulaC20H21F3N6O3
Molecular Weight450.42 g/mol
Exact Mass450.16
IUPAC Name(9S)-8-N-pyridin-2-yl-5-N-(1,1,1-trifluoro-3-methoxypropan-2-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide
SMILESCOCC(NC(=O)c1ccc2c(n1)N(C(=O)Nc1ccccn1)[C@H]1CCN2C1)C(F)(F)F
InChIInChI=1S/C20H21F3N6O3/c1-32-11-15(20(21,22)23)26-18(30)13-5-6-14-17(25-13)29(12-7-9-28(14)10-12)19(31)27-16-4-2-3-8-24-16/h2-6,8,12,15H,7,9-11H2,1H3,(H,26,30)(H,24,27,31)/t12-,15?/m0/s1
InChIKeyHNODSRSRBLZSAV-SFVWDYPZSA-N
XLogP2.41
TPSA99.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.42
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (9S)-8-N-pyridin-2-yl-5-N-(1,1,1-trifluoro-3-methoxypropan-2-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide 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)-8-N-pyridin-2-yl-5-N-(1,1,1-trifluoro-3-methoxypropan-2-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide?
The IUPAC name of (9S)-8-N-pyridin-2-yl-5-N-(1,1,1-trifluoro-3-methoxypropan-2-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide (CID 118107339) is (9S)-8-N-pyridin-2-yl-5-N-(1,1,1-trifluoro-3-methoxypropan-2-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide.
What is the SMILES notation for (9S)-8-N-pyridin-2-yl-5-N-(1,1,1-trifluoro-3-methoxypropan-2-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide?
The canonical SMILES for (9S)-8-N-pyridin-2-yl-5-N-(1,1,1-trifluoro-3-methoxypropan-2-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide is COCC(NC(=O)c1ccc2c(n1)N(C(=O)Nc1ccccn1)[C@H]1CCN2C1)C(F)(F)F.
What is the InChIKey of (9S)-8-N-pyridin-2-yl-5-N-(1,1,1-trifluoro-3-methoxypropan-2-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide?
The InChIKey is HNODSRSRBLZSAV-SFVWDYPZSA-N. The full InChI is InChI=1S/C20H21F3N6O3/c1-32-11-15(20(21,22)23)26-18(30)13-5-6-14-17(25-13)29(12-7-9-28(14)10-12)19(31)27-16-4-2-3-8-24-16/h2-6,8,12,15H,7,9-11H2,1H3,(H,26,30)(H,24,27,31)/t12-,15?/m0/s1.
What are the key properties of (9S)-8-N-pyridin-2-yl-5-N-(1,1,1-trifluoro-3-methoxypropan-2-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide?
(9S)-8-N-pyridin-2-yl-5-N-(1,1,1-trifluoro-3-methoxypropan-2-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide has a molecular weight of 450.42 g/mol, XLogP of 2.41, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-8-N-pyridin-2-yl-5-N-(1,1,1-trifluoro-3-methoxypropan-2-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide is sourced from PubChem (CID 118107339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).