N-[6-[4-(2-sulfanyloxypropan-2-yloxy)butoxy]pyrazin-2-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide

C28H31F3N6O4S — CID 121359542

IUPACN-[6-[4-(2-sulfanyloxypropan-2-yloxy)butoxy]pyrazin-2-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
SMILESCC(C)(OS)OCCCCOc1cncc(NC(=O)N2c3nc(-c4cccc(C(F)(F)F)c4)ccc3N3CCC2C3)n1
InChIInChI=1S/C28H31F3N6O4S/c1-27(2,41-42)40-13-4-3-12-39-24-16-32-15-23(34-24)35-26(38)37-20-10-11-36(17-20)22-9-8-21(33-25(22)37)18-6-5-7-19(14-18)28(29,30)31/h5-9,14-16,20,42H,3-4,10-13,17H2,1-2H3,(H,34,35,38)
InChIKeyDRYAAWVNHQNCFZ-UHFFFAOYSA-N
MW604.66 g/mol
LogP5.96
Rot. Bonds10

About N-[6-[4-(2-sulfanyloxypropan-2-yloxy)butoxy]pyrazin-2-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide

N-[6-[4-(2-sulfanyloxypropan-2-yloxy)butoxy]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 121359542) has the molecular formula C28H31F3N6O4S and a molecular weight of 604.66 g/mol. Its IUPAC name is N-[6-[4-(2-sulfanyloxypropan-2-yloxy)butoxy]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 NameN-[6-[4-(2-sulfanyloxypropan-2-yloxy)butoxy]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 CID121359542
Molecular FormulaC28H31F3N6O4S
Molecular Weight604.66 g/mol
Exact Mass604.21
IUPAC NameN-[6-[4-(2-sulfanyloxypropan-2-yloxy)butoxy]pyrazin-2-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
SMILESCC(C)(OS)OCCCCOc1cncc(NC(=O)N2c3nc(-c4cccc(C(F)(F)F)c4)ccc3N3CCC2C3)n1
InChIInChI=1S/C28H31F3N6O4S/c1-27(2,41-42)40-13-4-3-12-39-24-16-32-15-23(34-24)35-26(38)37-20-10-11-36(17-20)22-9-8-21(33-25(22)37)18-6-5-7-19(14-18)28(29,30)31/h5-9,14-16,20,42H,3-4,10-13,17H2,1-2H3,(H,34,35,38)
InChIKeyDRYAAWVNHQNCFZ-UHFFFAOYSA-N
XLogP5.96
TPSA101.94 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.66
LogP ≤ 55.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[6-[4-(2-sulfanyloxypropan-2-yloxy)butoxy]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 N-[6-[4-(2-sulfanyloxypropan-2-yloxy)butoxy]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 121359542) is N-[6-[4-(2-sulfanyloxypropan-2-yloxy)butoxy]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 N-[6-[4-(2-sulfanyloxypropan-2-yloxy)butoxy]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 N-[6-[4-(2-sulfanyloxypropan-2-yloxy)butoxy]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 CC(C)(OS)OCCCCOc1cncc(NC(=O)N2c3nc(-c4cccc(C(F)(F)F)c4)ccc3N3CCC2C3)n1.
What is the InChIKey of N-[6-[4-(2-sulfanyloxypropan-2-yloxy)butoxy]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 DRYAAWVNHQNCFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F3N6O4S/c1-27(2,41-42)40-13-4-3-12-39-24-16-32-15-23(34-24)35-26(38)37-20-10-11-36(17-20)22-9-8-21(33-25(22)37)18-6-5-7-19(14-18)28(29,30)31/h5-9,14-16,20,42H,3-4,10-13,17H2,1-2H3,(H,34,35,38).
What are the key properties of N-[6-[4-(2-sulfanyloxypropan-2-yloxy)butoxy]pyrazin-2-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
N-[6-[4-(2-sulfanyloxypropan-2-yloxy)butoxy]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 604.66 g/mol, XLogP of 5.96, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[4-(2-sulfanyloxypropan-2-yloxy)butoxy]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 121359542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).