N-[3-chloro-4-[[3-(piperidine-4-carbonyl)-3-azabicyclo[3.1.0]hexan-6-yl]carbamoyl]phenyl]-5-[(3E)-3-[(2,2-difluorocyclopropyl)hydrazinylidene]-4,4,4-trifluorobut-1-en-2-yl]-1-methylimidazole-2-carboxamide

C30H32ClF5N8O3 — CID 155119180

About N-[3-chloro-4-[[3-(piperidine-4-carbonyl)-3-azabicyclo[3.1.0]hexan-6-yl]carbamoyl]phenyl]-5-[(3E)-3-[(2,2-difluorocyclopropyl)hydrazinylidene]-4,4,4-trifluorobut-1-en-2-yl]-1-methylimidazole-2-carboxamide

N-[3-chloro-4-[[3-(piperidine-4-carbonyl)-3-azabicyclo[3.1.0]hexan-6-yl]carbamoyl]phenyl]-5-[(3E)-3-[(2,2-difluorocyclopropyl)hydrazinylidene]-4,4,4-trifluorobut-1-en-2-yl]-1-methylimidazole-2-carboxamide (PubChem CID 155119180) has the molecular formula C30H32ClF5N8O3 and a molecular weight of 683.08 g/mol. Its IUPAC name is N-[3-chloro-4-[[3-(piperidine-4-carbonyl)-3-azabicyclo[3.1.0]hexan-6-yl]carbamoyl]phenyl]-5-[(3E)-3-[(2,2-difluorocyclopropyl)hydrazinylidene]-4,4,4-trifluorobut-1-en-2-yl]-1-methylimidazole-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-chloro-4-[[3-(piperidine-4-carbonyl)-3-azabicyclo[3.1.0]hexan-6-yl]carbamoyl]phenyl]-5-[(3E)-3-[(2,2-difluorocyclopropyl)hydrazinylidene]-4,4,4-trifluorobut-1-en-2-yl]-1-methylimidazole-2-carboxamide
• PubChem CID: 155119180
• Molecular Formula: C30H32ClF5N8O3
• Molecular Weight: 683.08 g/mol
• Exact Mass: 682.22
• IUPAC Name: N-[3-chloro-4-[[3-(piperidine-4-carbonyl)-3-azabicyclo[3.1.0]hexan-6-yl]carbamoyl]phenyl]-5-[(3E)-3-[(2,2-difluorocyclopropyl)hydrazinylidene]-4,4,4-trifluorobut-1-en-2-yl]-1-methylimidazole-2-carboxamide
• SMILES: C=C(/C(=N\NC1CC1(F)F)C(F)(F)F)c1cnc(C(=O)Nc2ccc(C(=O)NC3C4CN(C(=O)C5CCNCC5)CC43)c(Cl)c2)n1C
• InChI: InChI=1S/C30H32ClF5N8O3/c1-14(24(30(34,35)36)42-41-22-10-29(22,32)33)21-11-38-25(43(21)2)27(46)39-16-3-4-17(20(31)9-16)26(45)40-23-18-12-44(13-19(18)23)28(47)15-5-7-37-8-6-15/h3-4,9,11,15,18-19,22-23,37,41H,1,5-8,10,12-13H2,2H3,(H,39,46)(H,40,45)/b42-24+
• InChIKey: MRLLKPUFVANKFN-HAPYPFFUSA-N
• XLogP: 3.44
• TPSA: 132.75 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	683.08
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-[[3-(piperidine-4-carbonyl)-3-azabicyclo[3.1.0]hexan-6-yl]carbamoyl]phenyl]-5-[(3E)-3-[(2,2-difluorocyclopropyl)hydrazinylidene]-4,4,4-trifluorobut-1-en-2-yl]-1-methylimidazole-2-carboxamide?

The IUPAC name of N-[3-chloro-4-[[3-(piperidine-4-carbonyl)-3-azabicyclo[3.1.0]hexan-6-yl]carbamoyl]phenyl]-5-[(3E)-3-[(2,2-difluorocyclopropyl)hydrazinylidene]-4,4,4-trifluorobut-1-en-2-yl]-1-methylimidazole-2-carboxamide (CID 155119180) is N-[3-chloro-4-[[3-(piperidine-4-carbonyl)-3-azabicyclo[3.1.0]hexan-6-yl]carbamoyl]phenyl]-5-[(3E)-3-[(2,2-difluorocyclopropyl)hydrazinylidene]-4,4,4-trifluorobut-1-en-2-yl]-1-methylimidazole-2-carboxamide.

What is the SMILES notation for N-[3-chloro-4-[[3-(piperidine-4-carbonyl)-3-azabicyclo[3.1.0]hexan-6-yl]carbamoyl]phenyl]-5-[(3E)-3-[(2,2-difluorocyclopropyl)hydrazinylidene]-4,4,4-trifluorobut-1-en-2-yl]-1-methylimidazole-2-carboxamide?

The canonical SMILES for N-[3-chloro-4-[[3-(piperidine-4-carbonyl)-3-azabicyclo[3.1.0]hexan-6-yl]carbamoyl]phenyl]-5-[(3E)-3-[(2,2-difluorocyclopropyl)hydrazinylidene]-4,4,4-trifluorobut-1-en-2-yl]-1-methylimidazole-2-carboxamide is C=C(/C(=N\NC1CC1(F)F)C(F)(F)F)c1cnc(C(=O)Nc2ccc(C(=O)NC3C4CN(C(=O)C5CCNCC5)CC43)c(Cl)c2)n1C.

What is the InChIKey of N-[3-chloro-4-[[3-(piperidine-4-carbonyl)-3-azabicyclo[3.1.0]hexan-6-yl]carbamoyl]phenyl]-5-[(3E)-3-[(2,2-difluorocyclopropyl)hydrazinylidene]-4,4,4-trifluorobut-1-en-2-yl]-1-methylimidazole-2-carboxamide?

The InChIKey is MRLLKPUFVANKFN-HAPYPFFUSA-N. The full InChI is InChI=1S/C30H32ClF5N8O3/c1-14(24(30(34,35)36)42-41-22-10-29(22,32)33)21-11-38-25(43(21)2)27(46)39-16-3-4-17(20(31)9-16)26(45)40-23-18-12-44(13-19(18)23)28(47)15-5-7-37-8-6-15/h3-4,9,11,15,18-19,22-23,37,41H,1,5-8,10,12-13H2,2H3,(H,39,46)(H,40,45)/b42-24+.

What are the key properties of N-[3-chloro-4-[[3-(piperidine-4-carbonyl)-3-azabicyclo[3.1.0]hexan-6-yl]carbamoyl]phenyl]-5-[(3E)-3-[(2,2-difluorocyclopropyl)hydrazinylidene]-4,4,4-trifluorobut-1-en-2-yl]-1-methylimidazole-2-carboxamide?

N-[3-chloro-4-[[3-(piperidine-4-carbonyl)-3-azabicyclo[3.1.0]hexan-6-yl]carbamoyl]phenyl]-5-[(3E)-3-[(2,2-difluorocyclopropyl)hydrazinylidene]-4,4,4-trifluorobut-1-en-2-yl]-1-methylimidazole-2-carboxamide has a molecular weight of 683.08 g/mol, XLogP of 3.44, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-chloro-4-[[3-(piperidine-4-carbonyl)-3-azabicyclo[3.1.0]hexan-6-yl]carbamoyl]phenyl]-5-[(3E)-3-[(2,2-difluorocyclopropyl)hydrazinylidene]-4,4,4-trifluorobut-1-en-2-yl]-1-methylimidazole-2-carboxamide is sourced from PubChem (CID 155119180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).