N-[(3S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-2-propylpyrazole-3-carboximidate

C23H24ClF3N5O- — CID 169218365

About N-[(3S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-2-propylpyrazole-3-carboximidate

N-[(3S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-2-propylpyrazole-3-carboximidate (PubChem CID 169218365) has the molecular formula C23H24ClF3N5O- and a molecular weight of 478.93 g/mol. Its IUPAC name is N-[(3S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-2-propylpyrazole-3-carboximidate.

Molecular Properties

• Compound Name: N-[(3S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-2-propylpyrazole-3-carboximidate
• PubChem CID: 169218365
• Molecular Formula: C23H24ClF3N5O-
• Molecular Weight: 478.93 g/mol
• Exact Mass: 478.16
• IUPAC Name: N-[(3S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-2-propylpyrazole-3-carboximidate
• SMILES: CCCn1nccc1/C([O-])=N/C1CCC[C@H](Nc2cc(C(F)(F)F)nc3ccc(Cl)cc23)C1
• InChI: InChI=1S/C23H25ClF3N5O/c1-2-10-32-20(8-9-28-32)22(33)30-16-5-3-4-15(12-16)29-19-13-21(23(25,26)27)31-18-7-6-14(24)11-17(18)19/h6-9,11,13,15-16H,2-5,10,12H2,1H3,(H,29,31)(H,30,33)/p-1/t15-,16?/m0/s1
• InChIKey: YQZJNEKUTZCTSI-VYRBHSGPSA-M
• XLogP: 5.04
• TPSA: 78.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.93
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-2-propylpyrazole-3-carboximidate?

The IUPAC name of N-[(3S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-2-propylpyrazole-3-carboximidate (CID 169218365) is N-[(3S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-2-propylpyrazole-3-carboximidate.

What is the SMILES notation for N-[(3S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-2-propylpyrazole-3-carboximidate?

The canonical SMILES for N-[(3S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-2-propylpyrazole-3-carboximidate is CCCn1nccc1/C([O-])=N/C1CCC[C@H](Nc2cc(C(F)(F)F)nc3ccc(Cl)cc23)C1.

What is the InChIKey of N-[(3S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-2-propylpyrazole-3-carboximidate?

The InChIKey is YQZJNEKUTZCTSI-VYRBHSGPSA-M. The full InChI is InChI=1S/C23H25ClF3N5O/c1-2-10-32-20(8-9-28-32)22(33)30-16-5-3-4-15(12-16)29-19-13-21(23(25,26)27)31-18-7-6-14(24)11-17(18)19/h6-9,11,13,15-16H,2-5,10,12H2,1H3,(H,29,31)(H,30,33)/p-1/t15-,16?/m0/s1.

What are the key properties of N-[(3S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-2-propylpyrazole-3-carboximidate?

N-[(3S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-2-propylpyrazole-3-carboximidate has a molecular weight of 478.93 g/mol, XLogP of 5.04, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-2-propylpyrazole-3-carboximidate is sourced from PubChem (CID 169218365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).