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

C25H29F3N6O5 — CID 155001537

IUPAC5-N-(2,2,2-trifluoroethyl)-8-N-[4-[[(4R)-2,2,4-trimethyl-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide
SMILESCC1(C)OC[C@@](C)(COc2ccnc(NC(=O)N3c4nc(C(=O)NCC(F)(F)F)ccc4N4CCC3C4)c2)O1
InChIInChI=1S/C25H29F3N6O5/c1-23(2)38-14-24(3,39-23)13-37-16-6-8-29-19(10-16)32-22(36)34-15-7-9-33(11-15)18-5-4-17(31-20(18)34)21(35)30-12-25(26,27)28/h4-6,8,10,15H,7,9,11-14H2,1-3H3,(H,30,35)(H,29,32,36)/t15?,24-/m1/s1
InChIKeyCLPQKNYTMZSIIU-VXQRJTRRSA-N
MW550.54 g/mol
LogP3.32
Rot. Bonds6

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

5-N-(2,2,2-trifluoroethyl)-8-N-[4-[[(4R)-2,2,4-trimethyl-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide (PubChem CID 155001537) has the molecular formula C25H29F3N6O5 and a molecular weight of 550.54 g/mol. Its IUPAC name is 5-N-(2,2,2-trifluoroethyl)-8-N-[4-[[(4R)-2,2,4-trimethyl-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide.

Molecular Properties

Compound Name5-N-(2,2,2-trifluoroethyl)-8-N-[4-[[(4R)-2,2,4-trimethyl-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide
PubChem CID155001537
Molecular FormulaC25H29F3N6O5
Molecular Weight550.54 g/mol
Exact Mass550.22
IUPAC Name5-N-(2,2,2-trifluoroethyl)-8-N-[4-[[(4R)-2,2,4-trimethyl-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide
SMILESCC1(C)OC[C@@](C)(COc2ccnc(NC(=O)N3c4nc(C(=O)NCC(F)(F)F)ccc4N4CCC3C4)c2)O1
InChIInChI=1S/C25H29F3N6O5/c1-23(2)38-14-24(3,39-23)13-37-16-6-8-29-19(10-16)32-22(36)34-15-7-9-33(11-15)18-5-4-17(31-20(18)34)21(35)30-12-25(26,27)28/h4-6,8,10,15H,7,9,11-14H2,1-3H3,(H,30,35)(H,29,32,36)/t15?,24-/m1/s1
InChIKeyCLPQKNYTMZSIIU-VXQRJTRRSA-N
XLogP3.32
TPSA118.15 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.54
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 5-N-(2,2,2-trifluoroethyl)-8-N-[4-[[(4R)-2,2,4-trimethyl-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-N-(2,2,2-trifluoroethyl)-8-N-[4-[[(4R)-2,2,4-trimethyl-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide?
The IUPAC name of 5-N-(2,2,2-trifluoroethyl)-8-N-[4-[[(4R)-2,2,4-trimethyl-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide (CID 155001537) is 5-N-(2,2,2-trifluoroethyl)-8-N-[4-[[(4R)-2,2,4-trimethyl-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide.
What is the SMILES notation for 5-N-(2,2,2-trifluoroethyl)-8-N-[4-[[(4R)-2,2,4-trimethyl-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide?
The canonical SMILES for 5-N-(2,2,2-trifluoroethyl)-8-N-[4-[[(4R)-2,2,4-trimethyl-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide is CC1(C)OC[C@@](C)(COc2ccnc(NC(=O)N3c4nc(C(=O)NCC(F)(F)F)ccc4N4CCC3C4)c2)O1.
What is the InChIKey of 5-N-(2,2,2-trifluoroethyl)-8-N-[4-[[(4R)-2,2,4-trimethyl-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide?
The InChIKey is CLPQKNYTMZSIIU-VXQRJTRRSA-N. The full InChI is InChI=1S/C25H29F3N6O5/c1-23(2)38-14-24(3,39-23)13-37-16-6-8-29-19(10-16)32-22(36)34-15-7-9-33(11-15)18-5-4-17(31-20(18)34)21(35)30-12-25(26,27)28/h4-6,8,10,15H,7,9,11-14H2,1-3H3,(H,30,35)(H,29,32,36)/t15?,24-/m1/s1.
What are the key properties of 5-N-(2,2,2-trifluoroethyl)-8-N-[4-[[(4R)-2,2,4-trimethyl-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide?
5-N-(2,2,2-trifluoroethyl)-8-N-[4-[[(4R)-2,2,4-trimethyl-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide has a molecular weight of 550.54 g/mol, XLogP of 3.32, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-(2,2,2-trifluoroethyl)-8-N-[4-[[(4R)-2,2,4-trimethyl-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide is sourced from PubChem (CID 155001537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).