N'-[[4-[6-[[4-[7-[4-[(6-tert-butyl-1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]-3-fluorophenyl]-1H-imidazo[4,5-b]pyridin-2-yl]pyrazol-1-yl]methyl]-2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]-2-methylphenyl]methyl]oxamide

C50H46FN13O3 — CID 163617645

IUPACN'-[[4-[6-[[4-[7-[4-[(6-tert-butyl-1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]-3-fluorophenyl]-1H-imidazo[4,5-b]pyridin-2-yl]pyrazol-1-yl]methyl]-2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]-2-methylphenyl]methyl]oxamide
SMILESCc1cc(-c2c(Cn3cc(-c4nc5nccc(-c6ccc(CN7CCc8cc(C(C)(C)C)ccc8C7=O)c(F)c6)c5[nH]4)cn3)cnc3nc(-c4cnn(C)c4)[nH]c23)ccc1CNC(=O)C(N)=O
InChIInChI=1S/C50H46FN13O3/c1-27-16-30(7-8-31(27)19-55-48(66)43(52)65)40-33(20-54-47-42(40)59-44(61-47)34-21-56-62(5)23-34)25-64-26-35(22-57-64)45-58-41-37(12-14-53-46(41)60-45)28-6-9-32(39(51)18-28)24-63-15-13-29-17-36(50(2,3)4)10-11-38(29)49(63)67/h6-12,14,16-18,20-23,26H,13,15,19,24-25H2,1-5H3,(H2,52,65)(H,55,66)(H,53,58,60)(H,54,59,61)
InChIKeyHLIGUWZRQNVNDC-UHFFFAOYSA-N
MW896.00 g/mol
LogP6.92
Rot. Bonds10

About N'-[[4-[6-[[4-[7-[4-[(6-tert-butyl-1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]-3-fluorophenyl]-1H-imidazo[4,5-b]pyridin-2-yl]pyrazol-1-yl]methyl]-2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]-2-methylphenyl]methyl]oxamide

N'-[[4-[6-[[4-[7-[4-[(6-tert-butyl-1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]-3-fluorophenyl]-1H-imidazo[4,5-b]pyridin-2-yl]pyrazol-1-yl]methyl]-2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]-2-methylphenyl]methyl]oxamide (PubChem CID 163617645) has the molecular formula C50H46FN13O3 and a molecular weight of 896.00 g/mol. Its IUPAC name is N'-[[4-[6-[[4-[7-[4-[(6-tert-butyl-1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]-3-fluorophenyl]-1H-imidazo[4,5-b]pyridin-2-yl]pyrazol-1-yl]methyl]-2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]-2-methylphenyl]methyl]oxamide.

Molecular Properties

Compound NameN'-[[4-[6-[[4-[7-[4-[(6-tert-butyl-1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]-3-fluorophenyl]-1H-imidazo[4,5-b]pyridin-2-yl]pyrazol-1-yl]methyl]-2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]-2-methylphenyl]methyl]oxamide
PubChem CID163617645
Molecular FormulaC50H46FN13O3
Molecular Weight896.00 g/mol
Exact Mass895.38
IUPAC NameN'-[[4-[6-[[4-[7-[4-[(6-tert-butyl-1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]-3-fluorophenyl]-1H-imidazo[4,5-b]pyridin-2-yl]pyrazol-1-yl]methyl]-2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]-2-methylphenyl]methyl]oxamide
SMILESCc1cc(-c2c(Cn3cc(-c4nc5nccc(-c6ccc(CN7CCc8cc(C(C)(C)C)ccc8C7=O)c(F)c6)c5[nH]4)cn3)cnc3nc(-c4cnn(C)c4)[nH]c23)ccc1CNC(=O)C(N)=O
InChIInChI=1S/C50H46FN13O3/c1-27-16-30(7-8-31(27)19-55-48(66)43(52)65)40-33(20-54-47-42(40)59-44(61-47)34-21-56-62(5)23-34)25-64-26-35(22-57-64)45-58-41-37(12-14-53-46(41)60-45)28-6-9-32(39(51)18-28)24-63-15-13-29-17-36(50(2,3)4)10-11-38(29)49(63)67/h6-12,14,16-18,20-23,26H,13,15,19,24-25H2,1-5H3,(H2,52,65)(H,55,66)(H,53,58,60)(H,54,59,61)
InChIKeyHLIGUWZRQNVNDC-UHFFFAOYSA-N
XLogP6.92
TPSA211.28 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500896.00
LogP ≤ 56.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze N'-[[4-[6-[[4-[7-[4-[(6-tert-butyl-1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]-3-fluorophenyl]-1H-imidazo[4,5-b]pyridin-2-yl]pyrazol-1-yl]methyl]-2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]-2-methylphenyl]methyl]oxamide 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-[6-[[4-[7-[4-[(6-tert-butyl-1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]-3-fluorophenyl]-1H-imidazo[4,5-b]pyridin-2-yl]pyrazol-1-yl]methyl]-2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]-2-methylphenyl]methyl]oxamide?
The IUPAC name of N'-[[4-[6-[[4-[7-[4-[(6-tert-butyl-1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]-3-fluorophenyl]-1H-imidazo[4,5-b]pyridin-2-yl]pyrazol-1-yl]methyl]-2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]-2-methylphenyl]methyl]oxamide (CID 163617645) is N'-[[4-[6-[[4-[7-[4-[(6-tert-butyl-1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]-3-fluorophenyl]-1H-imidazo[4,5-b]pyridin-2-yl]pyrazol-1-yl]methyl]-2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]-2-methylphenyl]methyl]oxamide.
What is the SMILES notation for N'-[[4-[6-[[4-[7-[4-[(6-tert-butyl-1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]-3-fluorophenyl]-1H-imidazo[4,5-b]pyridin-2-yl]pyrazol-1-yl]methyl]-2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]-2-methylphenyl]methyl]oxamide?
The canonical SMILES for N'-[[4-[6-[[4-[7-[4-[(6-tert-butyl-1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]-3-fluorophenyl]-1H-imidazo[4,5-b]pyridin-2-yl]pyrazol-1-yl]methyl]-2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]-2-methylphenyl]methyl]oxamide is Cc1cc(-c2c(Cn3cc(-c4nc5nccc(-c6ccc(CN7CCc8cc(C(C)(C)C)ccc8C7=O)c(F)c6)c5[nH]4)cn3)cnc3nc(-c4cnn(C)c4)[nH]c23)ccc1CNC(=O)C(N)=O.
What is the InChIKey of N'-[[4-[6-[[4-[7-[4-[(6-tert-butyl-1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]-3-fluorophenyl]-1H-imidazo[4,5-b]pyridin-2-yl]pyrazol-1-yl]methyl]-2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]-2-methylphenyl]methyl]oxamide?
The InChIKey is HLIGUWZRQNVNDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H46FN13O3/c1-27-16-30(7-8-31(27)19-55-48(66)43(52)65)40-33(20-54-47-42(40)59-44(61-47)34-21-56-62(5)23-34)25-64-26-35(22-57-64)45-58-41-37(12-14-53-46(41)60-45)28-6-9-32(39(51)18-28)24-63-15-13-29-17-36(50(2,3)4)10-11-38(29)49(63)67/h6-12,14,16-18,20-23,26H,13,15,19,24-25H2,1-5H3,(H2,52,65)(H,55,66)(H,53,58,60)(H,54,59,61).
What are the key properties of N'-[[4-[6-[[4-[7-[4-[(6-tert-butyl-1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]-3-fluorophenyl]-1H-imidazo[4,5-b]pyridin-2-yl]pyrazol-1-yl]methyl]-2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]-2-methylphenyl]methyl]oxamide?
N'-[[4-[6-[[4-[7-[4-[(6-tert-butyl-1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]-3-fluorophenyl]-1H-imidazo[4,5-b]pyridin-2-yl]pyrazol-1-yl]methyl]-2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]-2-methylphenyl]methyl]oxamide has a molecular weight of 896.00 g/mol, XLogP of 6.92, 10 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[4-[6-[[4-[7-[4-[(6-tert-butyl-1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]-3-fluorophenyl]-1H-imidazo[4,5-b]pyridin-2-yl]pyrazol-1-yl]methyl]-2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]-2-methylphenyl]methyl]oxamide is sourced from PubChem (CID 163617645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).