(9S)-N-[6-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyrazin-2-yl]-N-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxamide

C27H27F3N6O4 — CID 121350638

IUPAC(9S)-N-[6-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyrazin-2-yl]-N-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxamide
SMILESCC1(C)OC[C@H](COc2cncc(N(C(=O)C3C[C@H]4CN3c3cccnc3N4)c3cccc(C(F)(F)F)c3)n2)O1
InChIInChI=1S/C27H27F3N6O4/c1-26(2)39-15-19(40-26)14-38-23-12-31-11-22(34-23)36(18-6-3-5-16(9-18)27(28,29)30)25(37)21-10-17-13-35(21)20-7-4-8-32-24(20)33-17/h3-9,11-12,17,19,21H,10,13-15H2,1-2H3,(H,32,33)/t17-,19-,21?/m0/s1
InChIKeyKEJOSMKLJXAEGJ-PZFGBKGUSA-N
MW556.55 g/mol
LogP4.16
Rot. Bonds6

About (9S)-N-[6-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyrazin-2-yl]-N-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxamide

(9S)-N-[6-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyrazin-2-yl]-N-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxamide (PubChem CID 121350638) has the molecular formula C27H27F3N6O4 and a molecular weight of 556.55 g/mol. Its IUPAC name is (9S)-N-[6-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyrazin-2-yl]-N-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxamide.

Molecular Properties

Compound Name(9S)-N-[6-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyrazin-2-yl]-N-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxamide
PubChem CID121350638
Molecular FormulaC27H27F3N6O4
Molecular Weight556.55 g/mol
Exact Mass556.20
IUPAC Name(9S)-N-[6-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyrazin-2-yl]-N-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxamide
SMILESCC1(C)OC[C@H](COc2cncc(N(C(=O)C3C[C@H]4CN3c3cccnc3N4)c3cccc(C(F)(F)F)c3)n2)O1
InChIInChI=1S/C27H27F3N6O4/c1-26(2)39-15-19(40-26)14-38-23-12-31-11-22(34-23)36(18-6-3-5-16(9-18)27(28,29)30)25(37)21-10-17-13-35(21)20-7-4-8-32-24(20)33-17/h3-9,11-12,17,19,21H,10,13-15H2,1-2H3,(H,32,33)/t17-,19-,21?/m0/s1
InChIKeyKEJOSMKLJXAEGJ-PZFGBKGUSA-N
XLogP4.16
TPSA101.94 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.55
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (9S)-N-[6-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyrazin-2-yl]-N-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (9S)-N-[6-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyrazin-2-yl]-N-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxamide?
The IUPAC name of (9S)-N-[6-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyrazin-2-yl]-N-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxamide (CID 121350638) is (9S)-N-[6-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyrazin-2-yl]-N-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxamide.
What is the SMILES notation for (9S)-N-[6-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyrazin-2-yl]-N-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxamide?
The canonical SMILES for (9S)-N-[6-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyrazin-2-yl]-N-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxamide is CC1(C)OC[C@H](COc2cncc(N(C(=O)C3C[C@H]4CN3c3cccnc3N4)c3cccc(C(F)(F)F)c3)n2)O1.
What is the InChIKey of (9S)-N-[6-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyrazin-2-yl]-N-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxamide?
The InChIKey is KEJOSMKLJXAEGJ-PZFGBKGUSA-N. The full InChI is InChI=1S/C27H27F3N6O4/c1-26(2)39-15-19(40-26)14-38-23-12-31-11-22(34-23)36(18-6-3-5-16(9-18)27(28,29)30)25(37)21-10-17-13-35(21)20-7-4-8-32-24(20)33-17/h3-9,11-12,17,19,21H,10,13-15H2,1-2H3,(H,32,33)/t17-,19-,21?/m0/s1.
What are the key properties of (9S)-N-[6-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyrazin-2-yl]-N-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxamide?
(9S)-N-[6-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyrazin-2-yl]-N-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxamide has a molecular weight of 556.55 g/mol, XLogP of 4.16, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-N-[6-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyrazin-2-yl]-N-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxamide is sourced from PubChem (CID 121350638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).