N-(4-amino-1H-pyrazolo[4,5-c]pyridin-7-yl)-2-[(2R,5S)-2-[4-[2-[iodo(methyl)amino]ethyl]phenyl]-5-methylpiperidin-1-yl]-2-oxoacetamide

C23H28IN7O2 — CID 170067745

IUPACN-(4-amino-1H-pyrazolo[4,5-c]pyridin-7-yl)-2-[(2R,5S)-2-[4-[2-[iodo(methyl)amino]ethyl]phenyl]-5-methylpiperidin-1-yl]-2-oxoacetamide
SMILESC[C@H]1CC[C@H](c2ccc(CCN(C)I)cc2)N(C(=O)C(=O)Nc2cnc(N)c3cn[nH]c23)C1
InChIInChI=1S/C23H28IN7O2/c1-14-3-8-19(16-6-4-15(5-7-16)9-10-30(2)24)31(13-14)23(33)22(32)28-18-12-26-21(25)17-11-27-29-20(17)18/h4-7,11-12,14,19H,3,8-10,13H2,1-2H3,(H2,25,26)(H,27,29)(H,28,32)/t14-,19+/m0/s1
InChIKeyXJXYVDZVAGOOPK-IFXJQAMLSA-N
MW561.43 g/mol
LogP3.30
Rot. Bonds5

About N-(4-amino-1H-pyrazolo[4,5-c]pyridin-7-yl)-2-[(2R,5S)-2-[4-[2-[iodo(methyl)amino]ethyl]phenyl]-5-methylpiperidin-1-yl]-2-oxoacetamide

N-(4-amino-1H-pyrazolo[4,5-c]pyridin-7-yl)-2-[(2R,5S)-2-[4-[2-[iodo(methyl)amino]ethyl]phenyl]-5-methylpiperidin-1-yl]-2-oxoacetamide (PubChem CID 170067745) has the molecular formula C23H28IN7O2 and a molecular weight of 561.43 g/mol. Its IUPAC name is N-(4-amino-1H-pyrazolo[4,5-c]pyridin-7-yl)-2-[(2R,5S)-2-[4-[2-[iodo(methyl)amino]ethyl]phenyl]-5-methylpiperidin-1-yl]-2-oxoacetamide.

Molecular Properties

Compound NameN-(4-amino-1H-pyrazolo[4,5-c]pyridin-7-yl)-2-[(2R,5S)-2-[4-[2-[iodo(methyl)amino]ethyl]phenyl]-5-methylpiperidin-1-yl]-2-oxoacetamide
PubChem CID170067745
Molecular FormulaC23H28IN7O2
Molecular Weight561.43 g/mol
Exact Mass561.13
IUPAC NameN-(4-amino-1H-pyrazolo[4,5-c]pyridin-7-yl)-2-[(2R,5S)-2-[4-[2-[iodo(methyl)amino]ethyl]phenyl]-5-methylpiperidin-1-yl]-2-oxoacetamide
SMILESC[C@H]1CC[C@H](c2ccc(CCN(C)I)cc2)N(C(=O)C(=O)Nc2cnc(N)c3cn[nH]c23)C1
InChIInChI=1S/C23H28IN7O2/c1-14-3-8-19(16-6-4-15(5-7-16)9-10-30(2)24)31(13-14)23(33)22(32)28-18-12-26-21(25)17-11-27-29-20(17)18/h4-7,11-12,14,19H,3,8-10,13H2,1-2H3,(H2,25,26)(H,27,29)(H,28,32)/t14-,19+/m0/s1
InChIKeyXJXYVDZVAGOOPK-IFXJQAMLSA-N
XLogP3.30
TPSA120.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.43
LogP ≤ 53.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

Analyze N-(4-amino-1H-pyrazolo[4,5-c]pyridin-7-yl)-2-[(2R,5S)-2-[4-[2-[iodo(methyl)amino]ethyl]phenyl]-5-methylpiperidin-1-yl]-2-oxoacetamide 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-(4-amino-1H-pyrazolo[4,5-c]pyridin-7-yl)-2-[(2R,5S)-2-[4-[2-[iodo(methyl)amino]ethyl]phenyl]-5-methylpiperidin-1-yl]-2-oxoacetamide?
The IUPAC name of N-(4-amino-1H-pyrazolo[4,5-c]pyridin-7-yl)-2-[(2R,5S)-2-[4-[2-[iodo(methyl)amino]ethyl]phenyl]-5-methylpiperidin-1-yl]-2-oxoacetamide (CID 170067745) is N-(4-amino-1H-pyrazolo[4,5-c]pyridin-7-yl)-2-[(2R,5S)-2-[4-[2-[iodo(methyl)amino]ethyl]phenyl]-5-methylpiperidin-1-yl]-2-oxoacetamide.
What is the SMILES notation for N-(4-amino-1H-pyrazolo[4,5-c]pyridin-7-yl)-2-[(2R,5S)-2-[4-[2-[iodo(methyl)amino]ethyl]phenyl]-5-methylpiperidin-1-yl]-2-oxoacetamide?
The canonical SMILES for N-(4-amino-1H-pyrazolo[4,5-c]pyridin-7-yl)-2-[(2R,5S)-2-[4-[2-[iodo(methyl)amino]ethyl]phenyl]-5-methylpiperidin-1-yl]-2-oxoacetamide is C[C@H]1CC[C@H](c2ccc(CCN(C)I)cc2)N(C(=O)C(=O)Nc2cnc(N)c3cn[nH]c23)C1.
What is the InChIKey of N-(4-amino-1H-pyrazolo[4,5-c]pyridin-7-yl)-2-[(2R,5S)-2-[4-[2-[iodo(methyl)amino]ethyl]phenyl]-5-methylpiperidin-1-yl]-2-oxoacetamide?
The InChIKey is XJXYVDZVAGOOPK-IFXJQAMLSA-N. The full InChI is InChI=1S/C23H28IN7O2/c1-14-3-8-19(16-6-4-15(5-7-16)9-10-30(2)24)31(13-14)23(33)22(32)28-18-12-26-21(25)17-11-27-29-20(17)18/h4-7,11-12,14,19H,3,8-10,13H2,1-2H3,(H2,25,26)(H,27,29)(H,28,32)/t14-,19+/m0/s1.
What are the key properties of N-(4-amino-1H-pyrazolo[4,5-c]pyridin-7-yl)-2-[(2R,5S)-2-[4-[2-[iodo(methyl)amino]ethyl]phenyl]-5-methylpiperidin-1-yl]-2-oxoacetamide?
N-(4-amino-1H-pyrazolo[4,5-c]pyridin-7-yl)-2-[(2R,5S)-2-[4-[2-[iodo(methyl)amino]ethyl]phenyl]-5-methylpiperidin-1-yl]-2-oxoacetamide has a molecular weight of 561.43 g/mol, XLogP of 3.30, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-amino-1H-pyrazolo[4,5-c]pyridin-7-yl)-2-[(2R,5S)-2-[4-[2-[iodo(methyl)amino]ethyl]phenyl]-5-methylpiperidin-1-yl]-2-oxoacetamide is sourced from PubChem (CID 170067745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).