4-[(3-chloro-4-methoxyphenyl)methylamino]-1-ethyl-N-[[(2S)-oxolan-2-yl]methyl]pyrazolo[3,4-b]pyridine-5-carboxamide

C22H26ClN5O3 — CID 20709323

IUPAC4-[(3-chloro-4-methoxyphenyl)methylamino]-1-ethyl-N-[[(2S)-oxolan-2-yl]methyl]pyrazolo[3,4-b]pyridine-5-carboxamide
SMILESCCn1ncc2c(NCc3ccc(OC)c(Cl)c3)c(C(=O)NC[C@@H]3CCCO3)cnc21
InChIInChI=1S/C22H26ClN5O3/c1-3-28-21-16(13-27-28)20(24-10-14-6-7-19(30-2)18(23)9-14)17(12-25-21)22(29)26-11-15-5-4-8-31-15/h6-7,9,12-13,15H,3-5,8,10-11H2,1-2H3,(H,24,25)(H,26,29)/t15-/m0/s1
InChIKeyIIJWWYFKEQWSRO-HNNXBMFYSA-N
MW443.94 g/mol
LogP3.63
Rot. Bonds8

About 4-[(3-chloro-4-methoxyphenyl)methylamino]-1-ethyl-N-[[(2S)-oxolan-2-yl]methyl]pyrazolo[3,4-b]pyridine-5-carboxamide

4-[(3-chloro-4-methoxyphenyl)methylamino]-1-ethyl-N-[[(2S)-oxolan-2-yl]methyl]pyrazolo[3,4-b]pyridine-5-carboxamide (PubChem CID 20709323) has the molecular formula C22H26ClN5O3 and a molecular weight of 443.94 g/mol. Its IUPAC name is 4-[(3-chloro-4-methoxyphenyl)methylamino]-1-ethyl-N-[[(2S)-oxolan-2-yl]methyl]pyrazolo[3,4-b]pyridine-5-carboxamide.

Molecular Properties

Compound Name4-[(3-chloro-4-methoxyphenyl)methylamino]-1-ethyl-N-[[(2S)-oxolan-2-yl]methyl]pyrazolo[3,4-b]pyridine-5-carboxamide
PubChem CID20709323
Molecular FormulaC22H26ClN5O3
Molecular Weight443.94 g/mol
Exact Mass443.17
IUPAC Name4-[(3-chloro-4-methoxyphenyl)methylamino]-1-ethyl-N-[[(2S)-oxolan-2-yl]methyl]pyrazolo[3,4-b]pyridine-5-carboxamide
SMILESCCn1ncc2c(NCc3ccc(OC)c(Cl)c3)c(C(=O)NC[C@@H]3CCCO3)cnc21
InChIInChI=1S/C22H26ClN5O3/c1-3-28-21-16(13-27-28)20(24-10-14-6-7-19(30-2)18(23)9-14)17(12-25-21)22(29)26-11-15-5-4-8-31-15/h6-7,9,12-13,15H,3-5,8,10-11H2,1-2H3,(H,24,25)(H,26,29)/t15-/m0/s1
InChIKeyIIJWWYFKEQWSRO-HNNXBMFYSA-N
XLogP3.63
TPSA90.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.94
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[(3-chloro-4-methoxyphenyl)methylamino]-1-ethyl-N-[[(2S)-oxolan-2-yl]methyl]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 4-[(3-chloro-4-methoxyphenyl)methylamino]-1-ethyl-N-[[(2S)-oxolan-2-yl]methyl]pyrazolo[3,4-b]pyridine-5-carboxamide?
The IUPAC name of 4-[(3-chloro-4-methoxyphenyl)methylamino]-1-ethyl-N-[[(2S)-oxolan-2-yl]methyl]pyrazolo[3,4-b]pyridine-5-carboxamide (CID 20709323) is 4-[(3-chloro-4-methoxyphenyl)methylamino]-1-ethyl-N-[[(2S)-oxolan-2-yl]methyl]pyrazolo[3,4-b]pyridine-5-carboxamide.
What is the SMILES notation for 4-[(3-chloro-4-methoxyphenyl)methylamino]-1-ethyl-N-[[(2S)-oxolan-2-yl]methyl]pyrazolo[3,4-b]pyridine-5-carboxamide?
The canonical SMILES for 4-[(3-chloro-4-methoxyphenyl)methylamino]-1-ethyl-N-[[(2S)-oxolan-2-yl]methyl]pyrazolo[3,4-b]pyridine-5-carboxamide is CCn1ncc2c(NCc3ccc(OC)c(Cl)c3)c(C(=O)NC[C@@H]3CCCO3)cnc21.
What is the InChIKey of 4-[(3-chloro-4-methoxyphenyl)methylamino]-1-ethyl-N-[[(2S)-oxolan-2-yl]methyl]pyrazolo[3,4-b]pyridine-5-carboxamide?
The InChIKey is IIJWWYFKEQWSRO-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H26ClN5O3/c1-3-28-21-16(13-27-28)20(24-10-14-6-7-19(30-2)18(23)9-14)17(12-25-21)22(29)26-11-15-5-4-8-31-15/h6-7,9,12-13,15H,3-5,8,10-11H2,1-2H3,(H,24,25)(H,26,29)/t15-/m0/s1.
What are the key properties of 4-[(3-chloro-4-methoxyphenyl)methylamino]-1-ethyl-N-[[(2S)-oxolan-2-yl]methyl]pyrazolo[3,4-b]pyridine-5-carboxamide?
4-[(3-chloro-4-methoxyphenyl)methylamino]-1-ethyl-N-[[(2S)-oxolan-2-yl]methyl]pyrazolo[3,4-b]pyridine-5-carboxamide has a molecular weight of 443.94 g/mol, XLogP of 3.63, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-chloro-4-methoxyphenyl)methylamino]-1-ethyl-N-[[(2S)-oxolan-2-yl]methyl]pyrazolo[3,4-b]pyridine-5-carboxamide is sourced from PubChem (CID 20709323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).