2-chloro-N-ethyl-4-[3-[(7-fluoroquinolin-8-yl)methyl]triazolo[4,5-b]pyridin-5-yl]benzamide

C24H18ClFN6O — CID 135353699

IUPAC2-chloro-N-ethyl-4-[3-[(7-fluoroquinolin-8-yl)methyl]triazolo[4,5-b]pyridin-5-yl]benzamide
SMILESCCNC(=O)c1ccc(-c2ccc3nnn(Cc4c(F)ccc5cccnc45)c3n2)cc1Cl
InChIInChI=1S/C24H18ClFN6O/c1-2-27-24(33)16-7-5-15(12-18(16)25)20-9-10-21-23(29-20)32(31-30-21)13-17-19(26)8-6-14-4-3-11-28-22(14)17/h3-12H,2,13H2,1H3,(H,27,33)
InChIKeyNRIPPVULQJTOIF-UHFFFAOYSA-N
MW460.90 g/mol
LogP4.63
Rot. Bonds5

About 2-chloro-N-ethyl-4-[3-[(7-fluoroquinolin-8-yl)methyl]triazolo[4,5-b]pyridin-5-yl]benzamide

2-chloro-N-ethyl-4-[3-[(7-fluoroquinolin-8-yl)methyl]triazolo[4,5-b]pyridin-5-yl]benzamide (PubChem CID 135353699) has the molecular formula C24H18ClFN6O and a molecular weight of 460.90 g/mol. Its IUPAC name is 2-chloro-N-ethyl-4-[3-[(7-fluoroquinolin-8-yl)methyl]triazolo[4,5-b]pyridin-5-yl]benzamide.

Molecular Properties

Compound Name2-chloro-N-ethyl-4-[3-[(7-fluoroquinolin-8-yl)methyl]triazolo[4,5-b]pyridin-5-yl]benzamide
PubChem CID135353699
Molecular FormulaC24H18ClFN6O
Molecular Weight460.90 g/mol
Exact Mass460.12
IUPAC Name2-chloro-N-ethyl-4-[3-[(7-fluoroquinolin-8-yl)methyl]triazolo[4,5-b]pyridin-5-yl]benzamide
SMILESCCNC(=O)c1ccc(-c2ccc3nnn(Cc4c(F)ccc5cccnc45)c3n2)cc1Cl
InChIInChI=1S/C24H18ClFN6O/c1-2-27-24(33)16-7-5-15(12-18(16)25)20-9-10-21-23(29-20)32(31-30-21)13-17-19(26)8-6-14-4-3-11-28-22(14)17/h3-12H,2,13H2,1H3,(H,27,33)
InChIKeyNRIPPVULQJTOIF-UHFFFAOYSA-N
XLogP4.63
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.90
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-ethyl-4-[3-[(7-fluoroquinolin-8-yl)methyl]triazolo[4,5-b]pyridin-5-yl]benzamide?
The IUPAC name of 2-chloro-N-ethyl-4-[3-[(7-fluoroquinolin-8-yl)methyl]triazolo[4,5-b]pyridin-5-yl]benzamide (CID 135353699) is 2-chloro-N-ethyl-4-[3-[(7-fluoroquinolin-8-yl)methyl]triazolo[4,5-b]pyridin-5-yl]benzamide.
What is the SMILES notation for 2-chloro-N-ethyl-4-[3-[(7-fluoroquinolin-8-yl)methyl]triazolo[4,5-b]pyridin-5-yl]benzamide?
The canonical SMILES for 2-chloro-N-ethyl-4-[3-[(7-fluoroquinolin-8-yl)methyl]triazolo[4,5-b]pyridin-5-yl]benzamide is CCNC(=O)c1ccc(-c2ccc3nnn(Cc4c(F)ccc5cccnc45)c3n2)cc1Cl.
What is the InChIKey of 2-chloro-N-ethyl-4-[3-[(7-fluoroquinolin-8-yl)methyl]triazolo[4,5-b]pyridin-5-yl]benzamide?
The InChIKey is NRIPPVULQJTOIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClFN6O/c1-2-27-24(33)16-7-5-15(12-18(16)25)20-9-10-21-23(29-20)32(31-30-21)13-17-19(26)8-6-14-4-3-11-28-22(14)17/h3-12H,2,13H2,1H3,(H,27,33).
What are the key properties of 2-chloro-N-ethyl-4-[3-[(7-fluoroquinolin-8-yl)methyl]triazolo[4,5-b]pyridin-5-yl]benzamide?
2-chloro-N-ethyl-4-[3-[(7-fluoroquinolin-8-yl)methyl]triazolo[4,5-b]pyridin-5-yl]benzamide has a molecular weight of 460.90 g/mol, XLogP of 4.63, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-ethyl-4-[3-[(7-fluoroquinolin-8-yl)methyl]triazolo[4,5-b]pyridin-5-yl]benzamide is sourced from PubChem (CID 135353699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).