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

C23H21F3N6O3 — CID 121359592

IUPAC(9S)-N-[6-(2-hydroxyethoxy)pyrazin-2-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
SMILESO=C(Nc1cncc(OCCO)n1)N1c2nc(-c3cccc(C(F)(F)F)c3)ccc2N2CC[C@H]1C2
InChIInChI=1S/C23H21F3N6O3/c24-23(25,26)15-3-1-2-14(10-15)17-4-5-18-21(28-17)32(16-6-7-31(18)13-16)22(34)30-19-11-27-12-20(29-19)35-9-8-33/h1-5,10-12,16,33H,6-9,13H2,(H,29,30,34)/t16-/m0/s1
InChIKeyZTTQWCOYBGQBCP-INIZCTEOSA-N
MW486.45 g/mol
LogP3.56
Rot. Bonds5

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

(9S)-N-[6-(2-hydroxyethoxy)pyrazin-2-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide (PubChem CID 121359592) has the molecular formula C23H21F3N6O3 and a molecular weight of 486.45 g/mol. Its IUPAC name is (9S)-N-[6-(2-hydroxyethoxy)pyrazin-2-yl]-5-[3-(trifluoromethyl)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-(2-hydroxyethoxy)pyrazin-2-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
PubChem CID121359592
Molecular FormulaC23H21F3N6O3
Molecular Weight486.45 g/mol
Exact Mass486.16
IUPAC Name(9S)-N-[6-(2-hydroxyethoxy)pyrazin-2-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
SMILESO=C(Nc1cncc(OCCO)n1)N1c2nc(-c3cccc(C(F)(F)F)c3)ccc2N2CC[C@H]1C2
InChIInChI=1S/C23H21F3N6O3/c24-23(25,26)15-3-1-2-14(10-15)17-4-5-18-21(28-17)32(16-6-7-31(18)13-16)22(34)30-19-11-27-12-20(29-19)35-9-8-33/h1-5,10-12,16,33H,6-9,13H2,(H,29,30,34)/t16-/m0/s1
InChIKeyZTTQWCOYBGQBCP-INIZCTEOSA-N
XLogP3.56
TPSA103.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.45
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of (9S)-N-[6-(2-hydroxyethoxy)pyrazin-2-yl]-5-[3-(trifluoromethyl)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-(2-hydroxyethoxy)pyrazin-2-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide (CID 121359592) is (9S)-N-[6-(2-hydroxyethoxy)pyrazin-2-yl]-5-[3-(trifluoromethyl)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-(2-hydroxyethoxy)pyrazin-2-yl]-5-[3-(trifluoromethyl)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-(2-hydroxyethoxy)pyrazin-2-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide is O=C(Nc1cncc(OCCO)n1)N1c2nc(-c3cccc(C(F)(F)F)c3)ccc2N2CC[C@H]1C2.
What is the InChIKey of (9S)-N-[6-(2-hydroxyethoxy)pyrazin-2-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
The InChIKey is ZTTQWCOYBGQBCP-INIZCTEOSA-N. The full InChI is InChI=1S/C23H21F3N6O3/c24-23(25,26)15-3-1-2-14(10-15)17-4-5-18-21(28-17)32(16-6-7-31(18)13-16)22(34)30-19-11-27-12-20(29-19)35-9-8-33/h1-5,10-12,16,33H,6-9,13H2,(H,29,30,34)/t16-/m0/s1.
What are the key properties of (9S)-N-[6-(2-hydroxyethoxy)pyrazin-2-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
(9S)-N-[6-(2-hydroxyethoxy)pyrazin-2-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide has a molecular weight of 486.45 g/mol, XLogP of 3.56, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-N-[6-(2-hydroxyethoxy)pyrazin-2-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide is sourced from PubChem (CID 121359592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).