N-[2-[[3-(1,1-difluoroethyl)cyclohexa-1,5-dien-1-yl]amino]-2-oxoethyl]-3-[1-(1-methylcyclopropyl)propyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide

C23H33F2N3O2 — CID 123813582

About N-[2-[[3-(1,1-difluoroethyl)cyclohexa-1,5-dien-1-yl]amino]-2-oxoethyl]-3-[1-(1-methylcyclopropyl)propyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide

N-[2-[[3-(1,1-difluoroethyl)cyclohexa-1,5-dien-1-yl]amino]-2-oxoethyl]-3-[1-(1-methylcyclopropyl)propyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide (PubChem CID 123813582) has the molecular formula C23H33F2N3O2 and a molecular weight of 421.53 g/mol. Its IUPAC name is N-[2-[[3-(1,1-difluoroethyl)cyclohexa-1,5-dien-1-yl]amino]-2-oxoethyl]-3-[1-(1-methylcyclopropyl)propyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide.

Molecular Properties

• Compound Name: N-[2-[[3-(1,1-difluoroethyl)cyclohexa-1,5-dien-1-yl]amino]-2-oxoethyl]-3-[1-(1-methylcyclopropyl)propyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide
• PubChem CID: 123813582
• Molecular Formula: C23H33F2N3O2
• Molecular Weight: 421.53 g/mol
• Exact Mass: 421.25
• IUPAC Name: N-[2-[[3-(1,1-difluoroethyl)cyclohexa-1,5-dien-1-yl]amino]-2-oxoethyl]-3-[1-(1-methylcyclopropyl)propyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide
• SMILES: CCC(N1CC2C(C1)C2C(=O)NCC(=O)NC1=CC(C(C)(F)F)CC=C1)C1(C)CC1
• InChI: InChI=1S/C23H33F2N3O2/c1-4-18(22(2)8-9-22)28-12-16-17(13-28)20(16)21(30)26-11-19(29)27-15-7-5-6-14(10-15)23(3,24)25/h5,7,10,14,16-18,20H,4,6,8-9,11-13H2,1-3H3,(H,26,30)(H,27,29)
• InChIKey: MKKKSNKBQUNAOC-UHFFFAOYSA-N
• XLogP: 3.09
• TPSA: 61.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	421.53
LogP ≤ 5	3.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-[2-[[3-(1,1-difluoroethyl)cyclohexa-1,5-dien-1-yl]amino]-2-oxoethyl]-3-[1-(1-methylcyclopropyl)propyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide?

The IUPAC name of N-[2-[[3-(1,1-difluoroethyl)cyclohexa-1,5-dien-1-yl]amino]-2-oxoethyl]-3-[1-(1-methylcyclopropyl)propyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide (CID 123813582) is N-[2-[[3-(1,1-difluoroethyl)cyclohexa-1,5-dien-1-yl]amino]-2-oxoethyl]-3-[1-(1-methylcyclopropyl)propyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide.

What is the SMILES notation for N-[2-[[3-(1,1-difluoroethyl)cyclohexa-1,5-dien-1-yl]amino]-2-oxoethyl]-3-[1-(1-methylcyclopropyl)propyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide?

The canonical SMILES for N-[2-[[3-(1,1-difluoroethyl)cyclohexa-1,5-dien-1-yl]amino]-2-oxoethyl]-3-[1-(1-methylcyclopropyl)propyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide is CCC(N1CC2C(C1)C2C(=O)NCC(=O)NC1=CC(C(C)(F)F)CC=C1)C1(C)CC1.

What is the InChIKey of N-[2-[[3-(1,1-difluoroethyl)cyclohexa-1,5-dien-1-yl]amino]-2-oxoethyl]-3-[1-(1-methylcyclopropyl)propyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide?

The InChIKey is MKKKSNKBQUNAOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33F2N3O2/c1-4-18(22(2)8-9-22)28-12-16-17(13-28)20(16)21(30)26-11-19(29)27-15-7-5-6-14(10-15)23(3,24)25/h5,7,10,14,16-18,20H,4,6,8-9,11-13H2,1-3H3,(H,26,30)(H,27,29).

What are the key properties of N-[2-[[3-(1,1-difluoroethyl)cyclohexa-1,5-dien-1-yl]amino]-2-oxoethyl]-3-[1-(1-methylcyclopropyl)propyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide?

N-[2-[[3-(1,1-difluoroethyl)cyclohexa-1,5-dien-1-yl]amino]-2-oxoethyl]-3-[1-(1-methylcyclopropyl)propyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide has a molecular weight of 421.53 g/mol, XLogP of 3.09, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[3-(1,1-difluoroethyl)cyclohexa-1,5-dien-1-yl]amino]-2-oxoethyl]-3-[1-(1-methylcyclopropyl)propyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide is sourced from PubChem (CID 123813582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).