2-chloro-4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]benzamide;4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]-2-(trifluoromethyl)benzamide

C45H30ClF3N12O2 — CID 89455013

IUPAC2-chloro-4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]benzamide;4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]-2-(trifluoromethyl)benzamide
SMILESNC(=O)c1ccc(-c2ccc3nnn(Cc4ccc5ncccc5c4)c3n2)cc1C(F)(F)F.NC(=O)c1ccc(-c2ccc3nnn(Cc4ccc5ncccc5c4)c3n2)cc1Cl
InChIInChI=1S/C23H15F3N6O.C22H15ClN6O/c24-23(25,26)17-11-15(4-5-16(17)21(27)33)19-7-8-20-22(29-19)32(31-30-20)12-13-3-6-18-14(10-13)2-1-9-28-18;23-17-11-15(4-5-16(17)21(24)30)19-7-8-20-22(26-19)29(28-27-20)12-13-3-6-18-14(10-13)2-1-9-25-18/h1-11H,12H2,(H2,27,33);1-11H,12H2,(H2,24,30)
InChIKeyONJHFEKTWUAWLD-UHFFFAOYSA-N
MW863.26 g/mol
LogP8.05
Rot. Bonds8

About 2-chloro-4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]benzamide;4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]-2-(trifluoromethyl)benzamide

2-chloro-4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]benzamide;4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]-2-(trifluoromethyl)benzamide (PubChem CID 89455013) has the molecular formula C45H30ClF3N12O2 and a molecular weight of 863.26 g/mol. Its IUPAC name is 2-chloro-4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]benzamide;4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]-2-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name2-chloro-4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]benzamide;4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]-2-(trifluoromethyl)benzamide
PubChem CID89455013
Molecular FormulaC45H30ClF3N12O2
Molecular Weight863.26 g/mol
Exact Mass862.23
IUPAC Name2-chloro-4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]benzamide;4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]-2-(trifluoromethyl)benzamide
SMILESNC(=O)c1ccc(-c2ccc3nnn(Cc4ccc5ncccc5c4)c3n2)cc1C(F)(F)F.NC(=O)c1ccc(-c2ccc3nnn(Cc4ccc5ncccc5c4)c3n2)cc1Cl
InChIInChI=1S/C23H15F3N6O.C22H15ClN6O/c24-23(25,26)17-11-15(4-5-16(17)21(27)33)19-7-8-20-22(29-19)32(31-30-20)12-13-3-6-18-14(10-13)2-1-9-28-18;23-17-11-15(4-5-16(17)21(24)30)19-7-8-20-22(26-19)29(28-27-20)12-13-3-6-18-14(10-13)2-1-9-25-18/h1-11H,12H2,(H2,27,33);1-11H,12H2,(H2,24,30)
InChIKeyONJHFEKTWUAWLD-UHFFFAOYSA-N
XLogP8.05
TPSA199.16 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500863.26
LogP ≤ 58.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]benzamide;4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]-2-(trifluoromethyl)benzamide?
The IUPAC name of 2-chloro-4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]benzamide;4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]-2-(trifluoromethyl)benzamide (CID 89455013) is 2-chloro-4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]benzamide;4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]-2-(trifluoromethyl)benzamide.
What is the SMILES notation for 2-chloro-4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]benzamide;4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]-2-(trifluoromethyl)benzamide?
The canonical SMILES for 2-chloro-4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]benzamide;4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]-2-(trifluoromethyl)benzamide is NC(=O)c1ccc(-c2ccc3nnn(Cc4ccc5ncccc5c4)c3n2)cc1C(F)(F)F.NC(=O)c1ccc(-c2ccc3nnn(Cc4ccc5ncccc5c4)c3n2)cc1Cl.
What is the InChIKey of 2-chloro-4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]benzamide;4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]-2-(trifluoromethyl)benzamide?
The InChIKey is ONJHFEKTWUAWLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15F3N6O.C22H15ClN6O/c24-23(25,26)17-11-15(4-5-16(17)21(27)33)19-7-8-20-22(29-19)32(31-30-20)12-13-3-6-18-14(10-13)2-1-9-28-18;23-17-11-15(4-5-16(17)21(24)30)19-7-8-20-22(26-19)29(28-27-20)12-13-3-6-18-14(10-13)2-1-9-25-18/h1-11H,12H2,(H2,27,33);1-11H,12H2,(H2,24,30).
What are the key properties of 2-chloro-4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]benzamide;4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]-2-(trifluoromethyl)benzamide?
2-chloro-4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]benzamide;4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]-2-(trifluoromethyl)benzamide has a molecular weight of 863.26 g/mol, XLogP of 8.05, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]benzamide;4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]-2-(trifluoromethyl)benzamide is sourced from PubChem (CID 89455013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).