N-(4-fluorophenyl)-2-methanimidoyl-4-[(1S,5R,6S)-3-[1-(2-methoxyethyl)pyrazol-4-yl]sulfonyl-6-phenyl-3-azabicyclo[3.1.0]hexan-1-yl]-5-methylaniline

C31H32FN5O3S — CID 169012547

About N-(4-fluorophenyl)-2-methanimidoyl-4-[(1S,5R,6S)-3-[1-(2-methoxyethyl)pyrazol-4-yl]sulfonyl-6-phenyl-3-azabicyclo[3.1.0]hexan-1-yl]-5-methylaniline

N-(4-fluorophenyl)-2-methanimidoyl-4-[(1S,5R,6S)-3-[1-(2-methoxyethyl)pyrazol-4-yl]sulfonyl-6-phenyl-3-azabicyclo[3.1.0]hexan-1-yl]-5-methylaniline (PubChem CID 169012547) has the molecular formula C31H32FN5O3S and a molecular weight of 573.69 g/mol. Its IUPAC name is N-(4-fluorophenyl)-2-methanimidoyl-4-[(1S,5R,6S)-3-[1-(2-methoxyethyl)pyrazol-4-yl]sulfonyl-6-phenyl-3-azabicyclo[3.1.0]hexan-1-yl]-5-methylaniline.

Molecular Properties

• Compound Name: N-(4-fluorophenyl)-2-methanimidoyl-4-[(1S,5R,6S)-3-[1-(2-methoxyethyl)pyrazol-4-yl]sulfonyl-6-phenyl-3-azabicyclo[3.1.0]hexan-1-yl]-5-methylaniline
• PubChem CID: 169012547
• Molecular Formula: C31H32FN5O3S
• Molecular Weight: 573.69 g/mol
• Exact Mass: 573.22
• IUPAC Name: N-(4-fluorophenyl)-2-methanimidoyl-4-[(1S,5R,6S)-3-[1-(2-methoxyethyl)pyrazol-4-yl]sulfonyl-6-phenyl-3-azabicyclo[3.1.0]hexan-1-yl]-5-methylaniline
• SMILES: [H]/N=C/c1cc([C@@]23CN(S(=O)(=O)c4cnn(CCOC)c4)C[C@@H]2[C@H]3c2ccccc2)c(C)cc1Nc1ccc(F)cc1
• InChI: InChI=1S/C31H32FN5O3S/c1-21-14-29(35-25-10-8-24(32)9-11-25)23(16-33)15-27(21)31-20-37(19-28(31)30(31)22-6-4-3-5-7-22)41(38,39)26-17-34-36(18-26)12-13-40-2/h3-11,14-18,28,30,33,35H,12-13,19-20H2,1-2H3/b33-16+/t28-,30-,31+/m1/s1
• InChIKey: RQIDOLHTAKDFDY-RYEIEVPESA-N
• XLogP: 5.07
• TPSA: 100.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.69
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-2-methanimidoyl-4-[(1S,5R,6S)-3-[1-(2-methoxyethyl)pyrazol-4-yl]sulfonyl-6-phenyl-3-azabicyclo[3.1.0]hexan-1-yl]-5-methylaniline?

The IUPAC name of N-(4-fluorophenyl)-2-methanimidoyl-4-[(1S,5R,6S)-3-[1-(2-methoxyethyl)pyrazol-4-yl]sulfonyl-6-phenyl-3-azabicyclo[3.1.0]hexan-1-yl]-5-methylaniline (CID 169012547) is N-(4-fluorophenyl)-2-methanimidoyl-4-[(1S,5R,6S)-3-[1-(2-methoxyethyl)pyrazol-4-yl]sulfonyl-6-phenyl-3-azabicyclo[3.1.0]hexan-1-yl]-5-methylaniline.

What is the SMILES notation for N-(4-fluorophenyl)-2-methanimidoyl-4-[(1S,5R,6S)-3-[1-(2-methoxyethyl)pyrazol-4-yl]sulfonyl-6-phenyl-3-azabicyclo[3.1.0]hexan-1-yl]-5-methylaniline?

The canonical SMILES for N-(4-fluorophenyl)-2-methanimidoyl-4-[(1S,5R,6S)-3-[1-(2-methoxyethyl)pyrazol-4-yl]sulfonyl-6-phenyl-3-azabicyclo[3.1.0]hexan-1-yl]-5-methylaniline is [H]/N=C/c1cc([C@@]23CN(S(=O)(=O)c4cnn(CCOC)c4)C[C@@H]2[C@H]3c2ccccc2)c(C)cc1Nc1ccc(F)cc1.

What is the InChIKey of N-(4-fluorophenyl)-2-methanimidoyl-4-[(1S,5R,6S)-3-[1-(2-methoxyethyl)pyrazol-4-yl]sulfonyl-6-phenyl-3-azabicyclo[3.1.0]hexan-1-yl]-5-methylaniline?

The InChIKey is RQIDOLHTAKDFDY-RYEIEVPESA-N. The full InChI is InChI=1S/C31H32FN5O3S/c1-21-14-29(35-25-10-8-24(32)9-11-25)23(16-33)15-27(21)31-20-37(19-28(31)30(31)22-6-4-3-5-7-22)41(38,39)26-17-34-36(18-26)12-13-40-2/h3-11,14-18,28,30,33,35H,12-13,19-20H2,1-2H3/b33-16+/t28-,30-,31+/m1/s1.

What are the key properties of N-(4-fluorophenyl)-2-methanimidoyl-4-[(1S,5R,6S)-3-[1-(2-methoxyethyl)pyrazol-4-yl]sulfonyl-6-phenyl-3-azabicyclo[3.1.0]hexan-1-yl]-5-methylaniline?

N-(4-fluorophenyl)-2-methanimidoyl-4-[(1S,5R,6S)-3-[1-(2-methoxyethyl)pyrazol-4-yl]sulfonyl-6-phenyl-3-azabicyclo[3.1.0]hexan-1-yl]-5-methylaniline has a molecular weight of 573.69 g/mol, XLogP of 5.07, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-fluorophenyl)-2-methanimidoyl-4-[(1S,5R,6S)-3-[1-(2-methoxyethyl)pyrazol-4-yl]sulfonyl-6-phenyl-3-azabicyclo[3.1.0]hexan-1-yl]-5-methylaniline is sourced from PubChem (CID 169012547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).