N-[5-(2,3-dihydroxypropoxy)-2-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide

C24H23F3N6O4 — CID 121351978

IUPACN-[5-(2,3-dihydroxypropoxy)-2-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide
SMILESO=C(Nc1ccc(OCC(O)CO)cn1)N1c2nc(-c3cccc(C(F)(F)F)c3)ncc2N2CCC1C2
InChIInChI=1S/C24H23F3N6O4/c25-24(26,27)15-3-1-2-14(8-15)21-29-10-19-22(31-21)33(16-6-7-32(19)11-16)23(36)30-20-5-4-18(9-28-20)37-13-17(35)12-34/h1-5,8-10,16-17,34-35H,6-7,11-13H2,(H,28,30,36)
InChIKeyZKJILWXAJPGXLH-UHFFFAOYSA-N
MW516.48 g/mol
LogP2.92
Rot. Bonds6

About N-[5-(2,3-dihydroxypropoxy)-2-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide

N-[5-(2,3-dihydroxypropoxy)-2-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide (PubChem CID 121351978) has the molecular formula C24H23F3N6O4 and a molecular weight of 516.48 g/mol. Its IUPAC name is N-[5-(2,3-dihydroxypropoxy)-2-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide.

Molecular Properties

Compound NameN-[5-(2,3-dihydroxypropoxy)-2-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide
PubChem CID121351978
Molecular FormulaC24H23F3N6O4
Molecular Weight516.48 g/mol
Exact Mass516.17
IUPAC NameN-[5-(2,3-dihydroxypropoxy)-2-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide
SMILESO=C(Nc1ccc(OCC(O)CO)cn1)N1c2nc(-c3cccc(C(F)(F)F)c3)ncc2N2CCC1C2
InChIInChI=1S/C24H23F3N6O4/c25-24(26,27)15-3-1-2-14(8-15)21-29-10-19-22(31-21)33(16-6-7-32(19)11-16)23(36)30-20-5-4-18(9-28-20)37-13-17(35)12-34/h1-5,8-10,16-17,34-35H,6-7,11-13H2,(H,28,30,36)
InChIKeyZKJILWXAJPGXLH-UHFFFAOYSA-N
XLogP2.92
TPSA123.94 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.48
LogP ≤ 52.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze N-[5-(2,3-dihydroxypropoxy)-2-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide 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 N-[5-(2,3-dihydroxypropoxy)-2-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide?
The IUPAC name of N-[5-(2,3-dihydroxypropoxy)-2-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide (CID 121351978) is N-[5-(2,3-dihydroxypropoxy)-2-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide.
What is the SMILES notation for N-[5-(2,3-dihydroxypropoxy)-2-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide?
The canonical SMILES for N-[5-(2,3-dihydroxypropoxy)-2-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide is O=C(Nc1ccc(OCC(O)CO)cn1)N1c2nc(-c3cccc(C(F)(F)F)c3)ncc2N2CCC1C2.
What is the InChIKey of N-[5-(2,3-dihydroxypropoxy)-2-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide?
The InChIKey is ZKJILWXAJPGXLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F3N6O4/c25-24(26,27)15-3-1-2-14(8-15)21-29-10-19-22(31-21)33(16-6-7-32(19)11-16)23(36)30-20-5-4-18(9-28-20)37-13-17(35)12-34/h1-5,8-10,16-17,34-35H,6-7,11-13H2,(H,28,30,36).
What are the key properties of N-[5-(2,3-dihydroxypropoxy)-2-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide?
N-[5-(2,3-dihydroxypropoxy)-2-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide has a molecular weight of 516.48 g/mol, XLogP of 2.92, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(2,3-dihydroxypropoxy)-2-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide is sourced from PubChem (CID 121351978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).