N-[4-[3-acetamido-1-(oxetan-3-yl)pyrazol-5-yl]-2-(3-azabicyclo[3.1.0]hexan-3-yl)phenyl]-2-chloro-6-fluoro-N-methylbenzamide

C₂₇H₂₇ClFN₅O₃ — CID 122184216

About N-[4-[3-acetamido-1-(oxetan-3-yl)pyrazol-5-yl]-2-(3-azabicyclo[3.1.0]hexan-3-yl)phenyl]-2-chloro-6-fluoro-N-methylbenzamide

N-[4-[3-acetamido-1-(oxetan-3-yl)pyrazol-5-yl]-2-(3-azabicyclo[3.1.0]hexan-3-yl)phenyl]-2-chloro-6-fluoro-N-methylbenzamide (PubChem CID 122184216) has the molecular formula C₂₇H₂₇ClFN₅O₃ and a molecular weight of 524.00 g/mol. Its IUPAC name is N-[4-[3-acetamido-1-(oxetan-3-yl)pyrazol-5-yl]-2-(3-azabicyclo[3.1.0]hexan-3-yl)phenyl]-2-chloro-6-fluoro-N-methylbenzamide.

Molecular Properties

• Compound Name: N-[4-[3-acetamido-1-(oxetan-3-yl)pyrazol-5-yl]-2-(3-azabicyclo[3.1.0]hexan-3-yl)phenyl]-2-chloro-6-fluoro-N-methylbenzamide
• PubChem CID: 122184216
• Molecular Formula: C₂₇H₂₇ClFN₅O₃
• Molecular Weight: 524.00 g/mol
• Exact Mass: 523.18
• IUPAC Name: N-[4-[3-acetamido-1-(oxetan-3-yl)pyrazol-5-yl]-2-(3-azabicyclo[3.1.0]hexan-3-yl)phenyl]-2-chloro-6-fluoro-N-methylbenzamide
• SMILES: CC(=O)Nc1cc(-c2ccc(N(C)C(=O)c3c(F)cccc3Cl)c(N3CC4CC4C3)c2)n(C2COC2)n1
• InChI: InChI=1S/C27H27ClFN5O3/c1-15(35)30-25-10-23(34(31-25)19-13-37-14-19)16-6-7-22(24(9-16)33-11-17-8-18(17)12-33)32(2)27(36)26-20(28)4-3-5-21(26)29/h3-7,9-10,17-19H,8,11-14H2,1-2H3,(H,30,31,35)
• InChIKey: GFKJGIBXWUGVHD-UHFFFAOYSA-N
• XLogP: 4.61
• TPSA: 79.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.00
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-acetamido-1-(oxetan-3-yl)pyrazol-5-yl]-2-(3-azabicyclo[3.1.0]hexan-3-yl)phenyl]-2-chloro-6-fluoro-N-methylbenzamide?

The IUPAC name of N-[4-[3-acetamido-1-(oxetan-3-yl)pyrazol-5-yl]-2-(3-azabicyclo[3.1.0]hexan-3-yl)phenyl]-2-chloro-6-fluoro-N-methylbenzamide (CID 122184216) is N-[4-[3-acetamido-1-(oxetan-3-yl)pyrazol-5-yl]-2-(3-azabicyclo[3.1.0]hexan-3-yl)phenyl]-2-chloro-6-fluoro-N-methylbenzamide.

What is the SMILES notation for N-[4-[3-acetamido-1-(oxetan-3-yl)pyrazol-5-yl]-2-(3-azabicyclo[3.1.0]hexan-3-yl)phenyl]-2-chloro-6-fluoro-N-methylbenzamide?

The canonical SMILES for N-[4-[3-acetamido-1-(oxetan-3-yl)pyrazol-5-yl]-2-(3-azabicyclo[3.1.0]hexan-3-yl)phenyl]-2-chloro-6-fluoro-N-methylbenzamide is CC(=O)Nc1cc(-c2ccc(N(C)C(=O)c3c(F)cccc3Cl)c(N3CC4CC4C3)c2)n(C2COC2)n1.

What is the InChIKey of N-[4-[3-acetamido-1-(oxetan-3-yl)pyrazol-5-yl]-2-(3-azabicyclo[3.1.0]hexan-3-yl)phenyl]-2-chloro-6-fluoro-N-methylbenzamide?

The InChIKey is GFKJGIBXWUGVHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClFN5O3/c1-15(35)30-25-10-23(34(31-25)19-13-37-14-19)16-6-7-22(24(9-16)33-11-17-8-18(17)12-33)32(2)27(36)26-20(28)4-3-5-21(26)29/h3-7,9-10,17-19H,8,11-14H2,1-2H3,(H,30,31,35).

What are the key properties of N-[4-[3-acetamido-1-(oxetan-3-yl)pyrazol-5-yl]-2-(3-azabicyclo[3.1.0]hexan-3-yl)phenyl]-2-chloro-6-fluoro-N-methylbenzamide?

N-[4-[3-acetamido-1-(oxetan-3-yl)pyrazol-5-yl]-2-(3-azabicyclo[3.1.0]hexan-3-yl)phenyl]-2-chloro-6-fluoro-N-methylbenzamide has a molecular weight of 524.00 g/mol, XLogP of 4.61, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[3-acetamido-1-(oxetan-3-yl)pyrazol-5-yl]-2-(3-azabicyclo[3.1.0]hexan-3-yl)phenyl]-2-chloro-6-fluoro-N-methylbenzamide is sourced from PubChem (CID 122184216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 122184216 — identifiers, structure, computed properties (public domain)

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