tert-butyl 2-chloro-5-[methyl-[3-[4-(methylcarbamoyl)phenyl]pyrazolo[1,5-a]pyridine-5-carbonyl]amino]benzoate

C28H27ClN4O4 — CID 163255379

IUPACtert-butyl 2-chloro-5-[methyl-[3-[4-(methylcarbamoyl)phenyl]pyrazolo[1,5-a]pyridine-5-carbonyl]amino]benzoate
SMILESCNC(=O)c1ccc(-c2cnn3ccc(C(=O)N(C)c4ccc(Cl)c(C(=O)OC(C)(C)C)c4)cc23)cc1
InChIInChI=1S/C28H27ClN4O4/c1-28(2,3)37-27(36)21-15-20(10-11-23(21)29)32(5)26(35)19-12-13-33-24(14-19)22(16-31-33)17-6-8-18(9-7-17)25(34)30-4/h6-16H,1-5H3,(H,30,34)
InChIKeyFVTKNQCKKSQEQG-UHFFFAOYSA-N
MW519.00 g/mol
LogP5.25
Rot. Bonds5

About tert-butyl 2-chloro-5-[methyl-[3-[4-(methylcarbamoyl)phenyl]pyrazolo[1,5-a]pyridine-5-carbonyl]amino]benzoate

tert-butyl 2-chloro-5-[methyl-[3-[4-(methylcarbamoyl)phenyl]pyrazolo[1,5-a]pyridine-5-carbonyl]amino]benzoate (PubChem CID 163255379) has the molecular formula C28H27ClN4O4 and a molecular weight of 519.00 g/mol. Its IUPAC name is tert-butyl 2-chloro-5-[methyl-[3-[4-(methylcarbamoyl)phenyl]pyrazolo[1,5-a]pyridine-5-carbonyl]amino]benzoate.

Molecular Properties

Compound Nametert-butyl 2-chloro-5-[methyl-[3-[4-(methylcarbamoyl)phenyl]pyrazolo[1,5-a]pyridine-5-carbonyl]amino]benzoate
PubChem CID163255379
Molecular FormulaC28H27ClN4O4
Molecular Weight519.00 g/mol
Exact Mass518.17
IUPAC Nametert-butyl 2-chloro-5-[methyl-[3-[4-(methylcarbamoyl)phenyl]pyrazolo[1,5-a]pyridine-5-carbonyl]amino]benzoate
SMILESCNC(=O)c1ccc(-c2cnn3ccc(C(=O)N(C)c4ccc(Cl)c(C(=O)OC(C)(C)C)c4)cc23)cc1
InChIInChI=1S/C28H27ClN4O4/c1-28(2,3)37-27(36)21-15-20(10-11-23(21)29)32(5)26(35)19-12-13-33-24(14-19)22(16-31-33)17-6-8-18(9-7-17)25(34)30-4/h6-16H,1-5H3,(H,30,34)
InChIKeyFVTKNQCKKSQEQG-UHFFFAOYSA-N
XLogP5.25
TPSA93.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.00
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-chloro-5-[methyl-[3-[4-(methylcarbamoyl)phenyl]pyrazolo[1,5-a]pyridine-5-carbonyl]amino]benzoate?
The IUPAC name of tert-butyl 2-chloro-5-[methyl-[3-[4-(methylcarbamoyl)phenyl]pyrazolo[1,5-a]pyridine-5-carbonyl]amino]benzoate (CID 163255379) is tert-butyl 2-chloro-5-[methyl-[3-[4-(methylcarbamoyl)phenyl]pyrazolo[1,5-a]pyridine-5-carbonyl]amino]benzoate.
What is the SMILES notation for tert-butyl 2-chloro-5-[methyl-[3-[4-(methylcarbamoyl)phenyl]pyrazolo[1,5-a]pyridine-5-carbonyl]amino]benzoate?
The canonical SMILES for tert-butyl 2-chloro-5-[methyl-[3-[4-(methylcarbamoyl)phenyl]pyrazolo[1,5-a]pyridine-5-carbonyl]amino]benzoate is CNC(=O)c1ccc(-c2cnn3ccc(C(=O)N(C)c4ccc(Cl)c(C(=O)OC(C)(C)C)c4)cc23)cc1.
What is the InChIKey of tert-butyl 2-chloro-5-[methyl-[3-[4-(methylcarbamoyl)phenyl]pyrazolo[1,5-a]pyridine-5-carbonyl]amino]benzoate?
The InChIKey is FVTKNQCKKSQEQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClN4O4/c1-28(2,3)37-27(36)21-15-20(10-11-23(21)29)32(5)26(35)19-12-13-33-24(14-19)22(16-31-33)17-6-8-18(9-7-17)25(34)30-4/h6-16H,1-5H3,(H,30,34).
What are the key properties of tert-butyl 2-chloro-5-[methyl-[3-[4-(methylcarbamoyl)phenyl]pyrazolo[1,5-a]pyridine-5-carbonyl]amino]benzoate?
tert-butyl 2-chloro-5-[methyl-[3-[4-(methylcarbamoyl)phenyl]pyrazolo[1,5-a]pyridine-5-carbonyl]amino]benzoate has a molecular weight of 519.00 g/mol, XLogP of 5.25, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-chloro-5-[methyl-[3-[4-(methylcarbamoyl)phenyl]pyrazolo[1,5-a]pyridine-5-carbonyl]amino]benzoate is sourced from PubChem (CID 163255379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).