2-amino-N-[2-[[(1S)-1-(3,5-difluoro-2-pyridinyl)ethyl]amino]-1-(3,3-dimethylcyclobutyl)-2-oxoethyl]-5-fluorobenzamide

C22H25F3N4O2 — CID 177351608

About 2-amino-N-[2-[[(1S)-1-(3,5-difluoro-2-pyridinyl)ethyl]amino]-1-(3,3-dimethylcyclobutyl)-2-oxoethyl]-5-fluorobenzamide

2-amino-N-[2-[[(1S)-1-(3,5-difluoro-2-pyridinyl)ethyl]amino]-1-(3,3-dimethylcyclobutyl)-2-oxoethyl]-5-fluorobenzamide (PubChem CID 177351608) has the molecular formula C22H25F3N4O2 and a molecular weight of 434.46 g/mol. Its IUPAC name is 2-amino-N-[2-[[(1S)-1-(3,5-difluoro-2-pyridinyl)ethyl]amino]-1-(3,3-dimethylcyclobutyl)-2-oxoethyl]-5-fluorobenzamide.

Molecular Properties

• Compound Name: 2-amino-N-[2-[[(1S)-1-(3,5-difluoro-2-pyridinyl)ethyl]amino]-1-(3,3-dimethylcyclobutyl)-2-oxoethyl]-5-fluorobenzamide
• PubChem CID: 177351608
• Molecular Formula: C22H25F3N4O2
• Molecular Weight: 434.46 g/mol
• Exact Mass: 434.19
• IUPAC Name: 2-amino-N-[2-[[(1S)-1-(3,5-difluoro-2-pyridinyl)ethyl]amino]-1-(3,3-dimethylcyclobutyl)-2-oxoethyl]-5-fluorobenzamide
• SMILES: C[C@H](NC(=O)C(NC(=O)c1cc(F)ccc1N)C1CC(C)(C)C1)c1ncc(F)cc1F
• InChI: InChI=1S/C22H25F3N4O2/c1-11(18-16(25)7-14(24)10-27-18)28-21(31)19(12-8-22(2,3)9-12)29-20(30)15-6-13(23)4-5-17(15)26/h4-7,10-12,19H,8-9,26H2,1-3H3,(H,28,31)(H,29,30)/t11-,19?/m0/s1
• InChIKey: OQBZZKCPEIGWRW-IFGYVTRGSA-N
• XLogP: 3.49
• TPSA: 97.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	434.46
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[2-[[(1S)-1-(3,5-difluoro-2-pyridinyl)ethyl]amino]-1-(3,3-dimethylcyclobutyl)-2-oxoethyl]-5-fluorobenzamide?

The IUPAC name of 2-amino-N-[2-[[(1S)-1-(3,5-difluoro-2-pyridinyl)ethyl]amino]-1-(3,3-dimethylcyclobutyl)-2-oxoethyl]-5-fluorobenzamide (CID 177351608) is 2-amino-N-[2-[[(1S)-1-(3,5-difluoro-2-pyridinyl)ethyl]amino]-1-(3,3-dimethylcyclobutyl)-2-oxoethyl]-5-fluorobenzamide.

What is the SMILES notation for 2-amino-N-[2-[[(1S)-1-(3,5-difluoro-2-pyridinyl)ethyl]amino]-1-(3,3-dimethylcyclobutyl)-2-oxoethyl]-5-fluorobenzamide?

The canonical SMILES for 2-amino-N-[2-[[(1S)-1-(3,5-difluoro-2-pyridinyl)ethyl]amino]-1-(3,3-dimethylcyclobutyl)-2-oxoethyl]-5-fluorobenzamide is C[C@H](NC(=O)C(NC(=O)c1cc(F)ccc1N)C1CC(C)(C)C1)c1ncc(F)cc1F.

What is the InChIKey of 2-amino-N-[2-[[(1S)-1-(3,5-difluoro-2-pyridinyl)ethyl]amino]-1-(3,3-dimethylcyclobutyl)-2-oxoethyl]-5-fluorobenzamide?

The InChIKey is OQBZZKCPEIGWRW-IFGYVTRGSA-N. The full InChI is InChI=1S/C22H25F3N4O2/c1-11(18-16(25)7-14(24)10-27-18)28-21(31)19(12-8-22(2,3)9-12)29-20(30)15-6-13(23)4-5-17(15)26/h4-7,10-12,19H,8-9,26H2,1-3H3,(H,28,31)(H,29,30)/t11-,19?/m0/s1.

What are the key properties of 2-amino-N-[2-[[(1S)-1-(3,5-difluoro-2-pyridinyl)ethyl]amino]-1-(3,3-dimethylcyclobutyl)-2-oxoethyl]-5-fluorobenzamide?

2-amino-N-[2-[[(1S)-1-(3,5-difluoro-2-pyridinyl)ethyl]amino]-1-(3,3-dimethylcyclobutyl)-2-oxoethyl]-5-fluorobenzamide has a molecular weight of 434.46 g/mol, XLogP of 3.49, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-[2-[[(1S)-1-(3,5-difluoro-2-pyridinyl)ethyl]amino]-1-(3,3-dimethylcyclobutyl)-2-oxoethyl]-5-fluorobenzamide is sourced from PubChem (CID 177351608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).