(9S)-N-(6-methoxypyrazin-2-yl)-5-[3-(trifluoromethoxy)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide

C22H19F3N6O3 — CID 118969110

IUPAC(9S)-N-(6-methoxypyrazin-2-yl)-5-[3-(trifluoromethoxy)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
SMILESCOc1cncc(NC(=O)N2c3nc(-c4cccc(OC(F)(F)F)c4)ccc3N3CC[C@H]2C3)n1
InChIInChI=1S/C22H19F3N6O3/c1-33-19-11-26-10-18(28-19)29-21(32)31-14-7-8-30(12-14)17-6-5-16(27-20(17)31)13-3-2-4-15(9-13)34-22(23,24)25/h2-6,9-11,14H,7-8,12H2,1H3,(H,28,29,32)/t14-/m0/s1
InChIKeyKRNGNGWYXVYXQB-AWEZNQCLSA-N
MW472.43 g/mol
LogP4.08
Rot. Bonds4

About (9S)-N-(6-methoxypyrazin-2-yl)-5-[3-(trifluoromethoxy)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide

(9S)-N-(6-methoxypyrazin-2-yl)-5-[3-(trifluoromethoxy)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide (PubChem CID 118969110) has the molecular formula C22H19F3N6O3 and a molecular weight of 472.43 g/mol. Its IUPAC name is (9S)-N-(6-methoxypyrazin-2-yl)-5-[3-(trifluoromethoxy)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide.

Molecular Properties

Compound Name(9S)-N-(6-methoxypyrazin-2-yl)-5-[3-(trifluoromethoxy)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
PubChem CID118969110
Molecular FormulaC22H19F3N6O3
Molecular Weight472.43 g/mol
Exact Mass472.15
IUPAC Name(9S)-N-(6-methoxypyrazin-2-yl)-5-[3-(trifluoromethoxy)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
SMILESCOc1cncc(NC(=O)N2c3nc(-c4cccc(OC(F)(F)F)c4)ccc3N3CC[C@H]2C3)n1
InChIInChI=1S/C22H19F3N6O3/c1-33-19-11-26-10-18(28-19)29-21(32)31-14-7-8-30(12-14)17-6-5-16(27-20(17)31)13-3-2-4-15(9-13)34-22(23,24)25/h2-6,9-11,14H,7-8,12H2,1H3,(H,28,29,32)/t14-/m0/s1
InChIKeyKRNGNGWYXVYXQB-AWEZNQCLSA-N
XLogP4.08
TPSA92.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.43
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (9S)-N-(6-methoxypyrazin-2-yl)-5-[3-(trifluoromethoxy)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-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-(6-methoxypyrazin-2-yl)-5-[3-(trifluoromethoxy)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
The IUPAC name of (9S)-N-(6-methoxypyrazin-2-yl)-5-[3-(trifluoromethoxy)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide (CID 118969110) is (9S)-N-(6-methoxypyrazin-2-yl)-5-[3-(trifluoromethoxy)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide.
What is the SMILES notation for (9S)-N-(6-methoxypyrazin-2-yl)-5-[3-(trifluoromethoxy)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
The canonical SMILES for (9S)-N-(6-methoxypyrazin-2-yl)-5-[3-(trifluoromethoxy)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide is COc1cncc(NC(=O)N2c3nc(-c4cccc(OC(F)(F)F)c4)ccc3N3CC[C@H]2C3)n1.
What is the InChIKey of (9S)-N-(6-methoxypyrazin-2-yl)-5-[3-(trifluoromethoxy)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
The InChIKey is KRNGNGWYXVYXQB-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H19F3N6O3/c1-33-19-11-26-10-18(28-19)29-21(32)31-14-7-8-30(12-14)17-6-5-16(27-20(17)31)13-3-2-4-15(9-13)34-22(23,24)25/h2-6,9-11,14H,7-8,12H2,1H3,(H,28,29,32)/t14-/m0/s1.
What are the key properties of (9S)-N-(6-methoxypyrazin-2-yl)-5-[3-(trifluoromethoxy)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
(9S)-N-(6-methoxypyrazin-2-yl)-5-[3-(trifluoromethoxy)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide has a molecular weight of 472.43 g/mol, XLogP of 4.08, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-N-(6-methoxypyrazin-2-yl)-5-[3-(trifluoromethoxy)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide is sourced from PubChem (CID 118969110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).