(9S)-8-N-[5-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyrazin-2-yl]-5-N-(2,2,2-trifluoroethyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide

C23H26F3N7O5 — CID 121352378

IUPAC(9S)-8-N-[5-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyrazin-2-yl]-5-N-(2,2,2-trifluoroethyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide
SMILESCC1(C)OC[C@@H](COc2cnc(NC(=O)N3c4nc(C(=O)NCC(F)(F)F)ccc4N4CC[C@H]3C4)cn2)O1
InChIInChI=1S/C23H26F3N7O5/c1-22(2)37-11-14(38-22)10-36-18-8-27-17(7-28-18)31-21(35)33-13-5-6-32(9-13)16-4-3-15(30-19(16)33)20(34)29-12-23(24,25)26/h3-4,7-8,13-14H,5-6,9-12H2,1-2H3,(H,29,34)(H,27,31,35)/t13-,14+/m0/s1
InChIKeyJPUUFCAREYHDNJ-UONOGXRCSA-N
MW537.50 g/mol
LogP2.32
Rot. Bonds6

About (9S)-8-N-[5-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyrazin-2-yl]-5-N-(2,2,2-trifluoroethyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide

(9S)-8-N-[5-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyrazin-2-yl]-5-N-(2,2,2-trifluoroethyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide (PubChem CID 121352378) has the molecular formula C23H26F3N7O5 and a molecular weight of 537.50 g/mol. Its IUPAC name is (9S)-8-N-[5-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyrazin-2-yl]-5-N-(2,2,2-trifluoroethyl)-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-[5-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyrazin-2-yl]-5-N-(2,2,2-trifluoroethyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide
PubChem CID121352378
Molecular FormulaC23H26F3N7O5
Molecular Weight537.50 g/mol
Exact Mass537.19
IUPAC Name(9S)-8-N-[5-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyrazin-2-yl]-5-N-(2,2,2-trifluoroethyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide
SMILESCC1(C)OC[C@@H](COc2cnc(NC(=O)N3c4nc(C(=O)NCC(F)(F)F)ccc4N4CC[C@H]3C4)cn2)O1
InChIInChI=1S/C23H26F3N7O5/c1-22(2)37-11-14(38-22)10-36-18-8-27-17(7-28-18)31-21(35)33-13-5-6-32(9-13)16-4-3-15(30-19(16)33)20(34)29-12-23(24,25)26/h3-4,7-8,13-14H,5-6,9-12H2,1-2H3,(H,29,34)(H,27,31,35)/t13-,14+/m0/s1
InChIKeyJPUUFCAREYHDNJ-UONOGXRCSA-N
XLogP2.32
TPSA131.04 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.50
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (9S)-8-N-[5-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyrazin-2-yl]-5-N-(2,2,2-trifluoroethyl)-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-[5-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyrazin-2-yl]-5-N-(2,2,2-trifluoroethyl)-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-[5-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyrazin-2-yl]-5-N-(2,2,2-trifluoroethyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide (CID 121352378) is (9S)-8-N-[5-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyrazin-2-yl]-5-N-(2,2,2-trifluoroethyl)-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-[5-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyrazin-2-yl]-5-N-(2,2,2-trifluoroethyl)-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-[5-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyrazin-2-yl]-5-N-(2,2,2-trifluoroethyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide is CC1(C)OC[C@@H](COc2cnc(NC(=O)N3c4nc(C(=O)NCC(F)(F)F)ccc4N4CC[C@H]3C4)cn2)O1.
What is the InChIKey of (9S)-8-N-[5-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyrazin-2-yl]-5-N-(2,2,2-trifluoroethyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide?
The InChIKey is JPUUFCAREYHDNJ-UONOGXRCSA-N. The full InChI is InChI=1S/C23H26F3N7O5/c1-22(2)37-11-14(38-22)10-36-18-8-27-17(7-28-18)31-21(35)33-13-5-6-32(9-13)16-4-3-15(30-19(16)33)20(34)29-12-23(24,25)26/h3-4,7-8,13-14H,5-6,9-12H2,1-2H3,(H,29,34)(H,27,31,35)/t13-,14+/m0/s1.
What are the key properties of (9S)-8-N-[5-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyrazin-2-yl]-5-N-(2,2,2-trifluoroethyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide?
(9S)-8-N-[5-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyrazin-2-yl]-5-N-(2,2,2-trifluoroethyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide has a molecular weight of 537.50 g/mol, XLogP of 2.32, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-8-N-[5-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyrazin-2-yl]-5-N-(2,2,2-trifluoroethyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide is sourced from PubChem (CID 121352378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).