[2-[[1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]-[2-(2,2,2-trifluoroethanimidoyl)-3-bicyclo[3.1.0]hex-2-enyl]azanium

C30H26F6N5O2+ — CID 147500630

About [2-[[1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]-[2-(2,2,2-trifluoroethanimidoyl)-3-bicyclo[3.1.0]hex-2-enyl]azanium

[2-[[1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]-[2-(2,2,2-trifluoroethanimidoyl)-3-bicyclo[3.1.0]hex-2-enyl]azanium (PubChem CID 147500630) has the molecular formula C30H26F6N5O2+ and a molecular weight of 602.56 g/mol. Its IUPAC name is [2-[[1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]-[2-(2,2,2-trifluoroethanimidoyl)-3-bicyclo[3.1.0]hex-2-enyl]azanium.

Molecular Properties

• Compound Name: [2-[[1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]-[2-(2,2,2-trifluoroethanimidoyl)-3-bicyclo[3.1.0]hex-2-enyl]azanium
• PubChem CID: 147500630
• Molecular Formula: C30H26F6N5O2+
• Molecular Weight: 602.56 g/mol
• Exact Mass: 602.20
• IUPAC Name: [2-[[1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]-[2-(2,2,2-trifluoroethanimidoyl)-3-bicyclo[3.1.0]hex-2-enyl]azanium
• SMILES: [H]/N=C(/C1=C([NH2+]CC(=O)NC(Cc2cc(F)cc(F)c2)c2ncccc2-c2ccc(F)c(C(N)=O)c2)CC2CC12)C(F)(F)F
• InChI: InChI=1S/C30H25F6N5O2/c31-17-6-14(7-18(32)12-17)8-24(27-19(2-1-5-39-27)15-3-4-22(33)21(9-15)29(38)43)41-25(42)13-40-23-11-16-10-20(16)26(23)28(37)30(34,35)36/h1-7,9,12,16,20,24,37,40H,8,10-11,13H2,(H2,38,43)(H,41,42)/p+1/b37-28-
• InChIKey: FHIMNIUCGKFFHN-FSUXQIQLSA-O
• XLogP: 4.10
• TPSA: 125.54 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	602.56
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[[1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]-[2-(2,2,2-trifluoroethanimidoyl)-3-bicyclo[3.1.0]hex-2-enyl]azanium?

The IUPAC name of [2-[[1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]-[2-(2,2,2-trifluoroethanimidoyl)-3-bicyclo[3.1.0]hex-2-enyl]azanium (CID 147500630) is [2-[[1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]-[2-(2,2,2-trifluoroethanimidoyl)-3-bicyclo[3.1.0]hex-2-enyl]azanium.

What is the SMILES notation for [2-[[1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]-[2-(2,2,2-trifluoroethanimidoyl)-3-bicyclo[3.1.0]hex-2-enyl]azanium?

The canonical SMILES for [2-[[1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]-[2-(2,2,2-trifluoroethanimidoyl)-3-bicyclo[3.1.0]hex-2-enyl]azanium is [H]/N=C(/C1=C([NH2+]CC(=O)NC(Cc2cc(F)cc(F)c2)c2ncccc2-c2ccc(F)c(C(N)=O)c2)CC2CC12)C(F)(F)F.

What is the InChIKey of [2-[[1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]-[2-(2,2,2-trifluoroethanimidoyl)-3-bicyclo[3.1.0]hex-2-enyl]azanium?

The InChIKey is FHIMNIUCGKFFHN-FSUXQIQLSA-O. The full InChI is InChI=1S/C30H25F6N5O2/c31-17-6-14(7-18(32)12-17)8-24(27-19(2-1-5-39-27)15-3-4-22(33)21(9-15)29(38)43)41-25(42)13-40-23-11-16-10-20(16)26(23)28(37)30(34,35)36/h1-7,9,12,16,20,24,37,40H,8,10-11,13H2,(H2,38,43)(H,41,42)/p+1/b37-28-.

What are the key properties of [2-[[1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]-[2-(2,2,2-trifluoroethanimidoyl)-3-bicyclo[3.1.0]hex-2-enyl]azanium?

[2-[[1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]-[2-(2,2,2-trifluoroethanimidoyl)-3-bicyclo[3.1.0]hex-2-enyl]azanium has a molecular weight of 602.56 g/mol, XLogP of 4.10, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]-[2-(2,2,2-trifluoroethanimidoyl)-3-bicyclo[3.1.0]hex-2-enyl]azanium is sourced from PubChem (CID 147500630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).