N'-[[4-[6-[[4-[7-[4-[(6-tert-butyl-1a,3,4,8b-tetrahydrooxireno[2,3-a][3]benzazepin-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

C51H48FN13O3 — CID 163435316

IUPACN'-[[4-[6-[[4-[7-[4-[(6-tert-butyl-1a,3,4,8b-tetrahydrooxireno[2,3-a][3]benzazepin-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)ccc8C8OC87)c(F)c6)c5[nH]4)cn3)cnc3nc(-c4cnn(C)c4)[nH]c23)ccc1CNC(=O)C(N)=O
InChIInChI=1S/C51H48FN13O3/c1-27-16-30(7-8-31(27)19-56-49(67)44(53)66)40-33(20-55-48-42(40)60-45(62-48)34-21-57-63(5)23-34)25-65-26-35(22-58-65)46-59-41-37(12-14-54-47(41)61-46)28-6-9-32(39(52)18-28)24-64-15-13-29-17-36(51(2,3)4)10-11-38(29)43-50(64)68-43/h6-12,14,16-18,20-23,26,43,50H,13,15,19,24-25H2,1-5H3,(H2,53,66)(H,56,67)(H,54,59,61)(H,55,60,62)
InChIKeyATZORSHDAUIRLA-UHFFFAOYSA-N
MW910.03 g/mol
LogP7.18
Rot. Bonds10

About N'-[[4-[6-[[4-[7-[4-[(6-tert-butyl-1a,3,4,8b-tetrahydrooxireno[2,3-a][3]benzazepin-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-1a,3,4,8b-tetrahydrooxireno[2,3-a][3]benzazepin-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 163435316) has the molecular formula C51H48FN13O3 and a molecular weight of 910.03 g/mol. Its IUPAC name is N'-[[4-[6-[[4-[7-[4-[(6-tert-butyl-1a,3,4,8b-tetrahydrooxireno[2,3-a][3]benzazepin-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-1a,3,4,8b-tetrahydrooxireno[2,3-a][3]benzazepin-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 CID163435316
Molecular FormulaC51H48FN13O3
Molecular Weight910.03 g/mol
Exact Mass909.40
IUPAC NameN'-[[4-[6-[[4-[7-[4-[(6-tert-butyl-1a,3,4,8b-tetrahydrooxireno[2,3-a][3]benzazepin-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)ccc8C8OC87)c(F)c6)c5[nH]4)cn3)cnc3nc(-c4cnn(C)c4)[nH]c23)ccc1CNC(=O)C(N)=O
InChIInChI=1S/C51H48FN13O3/c1-27-16-30(7-8-31(27)19-56-49(67)44(53)66)40-33(20-55-48-42(40)60-45(62-48)34-21-57-63(5)23-34)25-65-26-35(22-58-65)46-59-41-37(12-14-54-47(41)61-46)28-6-9-32(39(52)18-28)24-64-15-13-29-17-36(51(2,3)4)10-11-38(29)43-50(64)68-43/h6-12,14,16-18,20-23,26,43,50H,13,15,19,24-25H2,1-5H3,(H2,53,66)(H,56,67)(H,54,59,61)(H,55,60,62)
InChIKeyATZORSHDAUIRLA-UHFFFAOYSA-N
XLogP7.18
TPSA206.74 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500910.03
LogP ≤ 57.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze N'-[[4-[6-[[4-[7-[4-[(6-tert-butyl-1a,3,4,8b-tetrahydrooxireno[2,3-a][3]benzazepin-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

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Frequently Asked Questions

What is the IUPAC name of N'-[[4-[6-[[4-[7-[4-[(6-tert-butyl-1a,3,4,8b-tetrahydrooxireno[2,3-a][3]benzazepin-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-1a,3,4,8b-tetrahydrooxireno[2,3-a][3]benzazepin-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 163435316) is N'-[[4-[6-[[4-[7-[4-[(6-tert-butyl-1a,3,4,8b-tetrahydrooxireno[2,3-a][3]benzazepin-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-1a,3,4,8b-tetrahydrooxireno[2,3-a][3]benzazepin-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-1a,3,4,8b-tetrahydrooxireno[2,3-a][3]benzazepin-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)ccc8C8OC87)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-1a,3,4,8b-tetrahydrooxireno[2,3-a][3]benzazepin-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 ATZORSHDAUIRLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H48FN13O3/c1-27-16-30(7-8-31(27)19-56-49(67)44(53)66)40-33(20-55-48-42(40)60-45(62-48)34-21-57-63(5)23-34)25-65-26-35(22-58-65)46-59-41-37(12-14-54-47(41)61-46)28-6-9-32(39(52)18-28)24-64-15-13-29-17-36(51(2,3)4)10-11-38(29)43-50(64)68-43/h6-12,14,16-18,20-23,26,43,50H,13,15,19,24-25H2,1-5H3,(H2,53,66)(H,56,67)(H,54,59,61)(H,55,60,62).
What are the key properties of N'-[[4-[6-[[4-[7-[4-[(6-tert-butyl-1a,3,4,8b-tetrahydrooxireno[2,3-a][3]benzazepin-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-1a,3,4,8b-tetrahydrooxireno[2,3-a][3]benzazepin-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 910.03 g/mol, XLogP of 7.18, 10 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[4-[6-[[4-[7-[4-[(6-tert-butyl-1a,3,4,8b-tetrahydrooxireno[2,3-a][3]benzazepin-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 163435316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).