3-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]aniline;6-[[5-[3-(2,2,2-trifluoroethoxy)phenyl]triazolo[4,5-b]pyridin-3-yl]methyl]quinoline

C44H32F3N11O — CID 162195555

IUPAC3-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]aniline;6-[[5-[3-(2,2,2-trifluoroethoxy)phenyl]triazolo[4,5-b]pyridin-3-yl]methyl]quinoline
SMILESFC(F)(F)COc1cccc(-c2ccc3nnn(Cc4ccc5ncccc5c4)c3n2)c1.Nc1cccc(-c2ccc3nnn(Cc4ccc5ncccc5c4)c3n2)c1
InChIInChI=1S/C23H16F3N5O.C21H16N6/c24-23(25,26)14-32-18-5-1-3-17(12-18)20-8-9-21-22(28-20)31(30-29-21)13-15-6-7-19-16(11-15)4-2-10-27-19;22-17-5-1-3-16(12-17)19-8-9-20-21(24-19)27(26-25-20)13-14-6-7-18-15(11-14)4-2-10-23-18/h1-12H,13-14H2;1-12H,13,22H2
InChIKeyZQWRXZMJWHPEHN-UHFFFAOYSA-N
MW787.81 g/mol
LogP8.70
Rot. Bonds8

About 3-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]aniline;6-[[5-[3-(2,2,2-trifluoroethoxy)phenyl]triazolo[4,5-b]pyridin-3-yl]methyl]quinoline

3-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]aniline;6-[[5-[3-(2,2,2-trifluoroethoxy)phenyl]triazolo[4,5-b]pyridin-3-yl]methyl]quinoline (PubChem CID 162195555) has the molecular formula C44H32F3N11O and a molecular weight of 787.81 g/mol. Its IUPAC name is 3-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]aniline;6-[[5-[3-(2,2,2-trifluoroethoxy)phenyl]triazolo[4,5-b]pyridin-3-yl]methyl]quinoline.

Molecular Properties

Compound Name3-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]aniline;6-[[5-[3-(2,2,2-trifluoroethoxy)phenyl]triazolo[4,5-b]pyridin-3-yl]methyl]quinoline
PubChem CID162195555
Molecular FormulaC44H32F3N11O
Molecular Weight787.81 g/mol
Exact Mass787.27
IUPAC Name3-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]aniline;6-[[5-[3-(2,2,2-trifluoroethoxy)phenyl]triazolo[4,5-b]pyridin-3-yl]methyl]quinoline
SMILESFC(F)(F)COc1cccc(-c2ccc3nnn(Cc4ccc5ncccc5c4)c3n2)c1.Nc1cccc(-c2ccc3nnn(Cc4ccc5ncccc5c4)c3n2)c1
InChIInChI=1S/C23H16F3N5O.C21H16N6/c24-23(25,26)14-32-18-5-1-3-17(12-18)20-8-9-21-22(28-20)31(30-29-21)13-15-6-7-19-16(11-15)4-2-10-27-19;22-17-5-1-3-16(12-17)19-8-9-20-21(24-19)27(26-25-20)13-14-6-7-18-15(11-14)4-2-10-23-18/h1-12H,13-14H2;1-12H,13,22H2
InChIKeyZQWRXZMJWHPEHN-UHFFFAOYSA-N
XLogP8.70
TPSA148.23 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500787.81
LogP ≤ 58.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 3-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]aniline;6-[[5-[3-(2,2,2-trifluoroethoxy)phenyl]triazolo[4,5-b]pyridin-3-yl]methyl]quinoline with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]aniline;6-[[5-[3-(2,2,2-trifluoroethoxy)phenyl]triazolo[4,5-b]pyridin-3-yl]methyl]quinoline?
The IUPAC name of 3-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]aniline;6-[[5-[3-(2,2,2-trifluoroethoxy)phenyl]triazolo[4,5-b]pyridin-3-yl]methyl]quinoline (CID 162195555) is 3-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]aniline;6-[[5-[3-(2,2,2-trifluoroethoxy)phenyl]triazolo[4,5-b]pyridin-3-yl]methyl]quinoline.
What is the SMILES notation for 3-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]aniline;6-[[5-[3-(2,2,2-trifluoroethoxy)phenyl]triazolo[4,5-b]pyridin-3-yl]methyl]quinoline?
The canonical SMILES for 3-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]aniline;6-[[5-[3-(2,2,2-trifluoroethoxy)phenyl]triazolo[4,5-b]pyridin-3-yl]methyl]quinoline is FC(F)(F)COc1cccc(-c2ccc3nnn(Cc4ccc5ncccc5c4)c3n2)c1.Nc1cccc(-c2ccc3nnn(Cc4ccc5ncccc5c4)c3n2)c1.
What is the InChIKey of 3-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]aniline;6-[[5-[3-(2,2,2-trifluoroethoxy)phenyl]triazolo[4,5-b]pyridin-3-yl]methyl]quinoline?
The InChIKey is ZQWRXZMJWHPEHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F3N5O.C21H16N6/c24-23(25,26)14-32-18-5-1-3-17(12-18)20-8-9-21-22(28-20)31(30-29-21)13-15-6-7-19-16(11-15)4-2-10-27-19;22-17-5-1-3-16(12-17)19-8-9-20-21(24-19)27(26-25-20)13-14-6-7-18-15(11-14)4-2-10-23-18/h1-12H,13-14H2;1-12H,13,22H2.
What are the key properties of 3-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]aniline;6-[[5-[3-(2,2,2-trifluoroethoxy)phenyl]triazolo[4,5-b]pyridin-3-yl]methyl]quinoline?
3-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]aniline;6-[[5-[3-(2,2,2-trifluoroethoxy)phenyl]triazolo[4,5-b]pyridin-3-yl]methyl]quinoline has a molecular weight of 787.81 g/mol, XLogP of 8.70, 8 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]aniline;6-[[5-[3-(2,2,2-trifluoroethoxy)phenyl]triazolo[4,5-b]pyridin-3-yl]methyl]quinoline is sourced from PubChem (CID 162195555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).