N-[1-(4-chloro-2-fluorophenyl)ethyl]-1-ethyl-4-[(4-nitrosocyclohexyl)amino]pyrazolo[3,4-b]pyridine-5-carboxamide

C23H26ClFN6O2 — CID 91334039

IUPACN-[1-(4-chloro-2-fluorophenyl)ethyl]-1-ethyl-4-[(4-nitrosocyclohexyl)amino]pyrazolo[3,4-b]pyridine-5-carboxamide
SMILESCCn1ncc2c(NC3CCC(N=O)CC3)c(C(=O)NC(C)c3ccc(Cl)cc3F)cnc21
InChIInChI=1S/C23H26ClFN6O2/c1-3-31-22-18(12-27-31)21(29-15-5-7-16(30-33)8-6-15)19(11-26-22)23(32)28-13(2)17-9-4-14(24)10-20(17)25/h4,9-13,15-16H,3,5-8H2,1-2H3,(H,26,29)(H,28,32)
InChIKeyBJLMGGOVIVEYJL-UHFFFAOYSA-N
MW472.95 g/mol
LogP5.22
Rot. Bonds7

About N-[1-(4-chloro-2-fluorophenyl)ethyl]-1-ethyl-4-[(4-nitrosocyclohexyl)amino]pyrazolo[3,4-b]pyridine-5-carboxamide

N-[1-(4-chloro-2-fluorophenyl)ethyl]-1-ethyl-4-[(4-nitrosocyclohexyl)amino]pyrazolo[3,4-b]pyridine-5-carboxamide (PubChem CID 91334039) has the molecular formula C23H26ClFN6O2 and a molecular weight of 472.95 g/mol. Its IUPAC name is N-[1-(4-chloro-2-fluorophenyl)ethyl]-1-ethyl-4-[(4-nitrosocyclohexyl)amino]pyrazolo[3,4-b]pyridine-5-carboxamide.

Molecular Properties

Compound NameN-[1-(4-chloro-2-fluorophenyl)ethyl]-1-ethyl-4-[(4-nitrosocyclohexyl)amino]pyrazolo[3,4-b]pyridine-5-carboxamide
PubChem CID91334039
Molecular FormulaC23H26ClFN6O2
Molecular Weight472.95 g/mol
Exact Mass472.18
IUPAC NameN-[1-(4-chloro-2-fluorophenyl)ethyl]-1-ethyl-4-[(4-nitrosocyclohexyl)amino]pyrazolo[3,4-b]pyridine-5-carboxamide
SMILESCCn1ncc2c(NC3CCC(N=O)CC3)c(C(=O)NC(C)c3ccc(Cl)cc3F)cnc21
InChIInChI=1S/C23H26ClFN6O2/c1-3-31-22-18(12-27-31)21(29-15-5-7-16(30-33)8-6-15)19(11-26-22)23(32)28-13(2)17-9-4-14(24)10-20(17)25/h4,9-13,15-16H,3,5-8H2,1-2H3,(H,26,29)(H,28,32)
InChIKeyBJLMGGOVIVEYJL-UHFFFAOYSA-N
XLogP5.22
TPSA101.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.95
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[1-(4-chloro-2-fluorophenyl)ethyl]-1-ethyl-4-[(4-nitrosocyclohexyl)amino]pyrazolo[3,4-b]pyridine-5-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-[1-(4-chloro-2-fluorophenyl)ethyl]-1-ethyl-4-[(4-nitrosocyclohexyl)amino]pyrazolo[3,4-b]pyridine-5-carboxamide?
The IUPAC name of N-[1-(4-chloro-2-fluorophenyl)ethyl]-1-ethyl-4-[(4-nitrosocyclohexyl)amino]pyrazolo[3,4-b]pyridine-5-carboxamide (CID 91334039) is N-[1-(4-chloro-2-fluorophenyl)ethyl]-1-ethyl-4-[(4-nitrosocyclohexyl)amino]pyrazolo[3,4-b]pyridine-5-carboxamide.
What is the SMILES notation for N-[1-(4-chloro-2-fluorophenyl)ethyl]-1-ethyl-4-[(4-nitrosocyclohexyl)amino]pyrazolo[3,4-b]pyridine-5-carboxamide?
The canonical SMILES for N-[1-(4-chloro-2-fluorophenyl)ethyl]-1-ethyl-4-[(4-nitrosocyclohexyl)amino]pyrazolo[3,4-b]pyridine-5-carboxamide is CCn1ncc2c(NC3CCC(N=O)CC3)c(C(=O)NC(C)c3ccc(Cl)cc3F)cnc21.
What is the InChIKey of N-[1-(4-chloro-2-fluorophenyl)ethyl]-1-ethyl-4-[(4-nitrosocyclohexyl)amino]pyrazolo[3,4-b]pyridine-5-carboxamide?
The InChIKey is BJLMGGOVIVEYJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClFN6O2/c1-3-31-22-18(12-27-31)21(29-15-5-7-16(30-33)8-6-15)19(11-26-22)23(32)28-13(2)17-9-4-14(24)10-20(17)25/h4,9-13,15-16H,3,5-8H2,1-2H3,(H,26,29)(H,28,32).
What are the key properties of N-[1-(4-chloro-2-fluorophenyl)ethyl]-1-ethyl-4-[(4-nitrosocyclohexyl)amino]pyrazolo[3,4-b]pyridine-5-carboxamide?
N-[1-(4-chloro-2-fluorophenyl)ethyl]-1-ethyl-4-[(4-nitrosocyclohexyl)amino]pyrazolo[3,4-b]pyridine-5-carboxamide has a molecular weight of 472.95 g/mol, XLogP of 5.22, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-chloro-2-fluorophenyl)ethyl]-1-ethyl-4-[(4-nitrosocyclohexyl)amino]pyrazolo[3,4-b]pyridine-5-carboxamide is sourced from PubChem (CID 91334039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).