5-ethyl-N-[(1R,3S)-3-[[6-fluoro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-1H-pyrazole-4-carboxamide

C22H23F4N5O — CID 170435094

About 5-ethyl-N-[(1R,3S)-3-[[6-fluoro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-1H-pyrazole-4-carboxamide

5-ethyl-N-[(1R,3S)-3-[[6-fluoro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-1H-pyrazole-4-carboxamide (PubChem CID 170435094) has the molecular formula C22H23F4N5O and a molecular weight of 449.45 g/mol. Its IUPAC name is 5-ethyl-N-[(1R,3S)-3-[[6-fluoro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-1H-pyrazole-4-carboxamide.

Molecular Properties

• Compound Name: 5-ethyl-N-[(1R,3S)-3-[[6-fluoro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-1H-pyrazole-4-carboxamide
• PubChem CID: 170435094
• Molecular Formula: C22H23F4N5O
• Molecular Weight: 449.45 g/mol
• Exact Mass: 449.18
• IUPAC Name: 5-ethyl-N-[(1R,3S)-3-[[6-fluoro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-1H-pyrazole-4-carboxamide
• SMILES: CCc1[nH]ncc1C(=O)N[C@@H]1CCC[C@H](Nc2cc(C(F)(F)F)nc3ccc(F)cc23)C1
• InChI: InChI=1S/C22H23F4N5O/c1-2-17-16(11-27-31-17)21(32)29-14-5-3-4-13(9-14)28-19-10-20(22(24,25)26)30-18-7-6-12(23)8-15(18)19/h6-8,10-11,13-14H,2-5,9H2,1H3,(H,27,31)(H,28,30)(H,29,32)/t13-,14+/m0/s1
• InChIKey: MLYXZRCYLLZEBT-UONOGXRCSA-N
• XLogP: 4.83
• TPSA: 82.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	449.45
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-N-[(1R,3S)-3-[[6-fluoro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-1H-pyrazole-4-carboxamide?

The IUPAC name of 5-ethyl-N-[(1R,3S)-3-[[6-fluoro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-1H-pyrazole-4-carboxamide (CID 170435094) is 5-ethyl-N-[(1R,3S)-3-[[6-fluoro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-1H-pyrazole-4-carboxamide.

What is the SMILES notation for 5-ethyl-N-[(1R,3S)-3-[[6-fluoro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-1H-pyrazole-4-carboxamide?

The canonical SMILES for 5-ethyl-N-[(1R,3S)-3-[[6-fluoro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-1H-pyrazole-4-carboxamide is CCc1[nH]ncc1C(=O)N[C@@H]1CCC[C@H](Nc2cc(C(F)(F)F)nc3ccc(F)cc23)C1.

What is the InChIKey of 5-ethyl-N-[(1R,3S)-3-[[6-fluoro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-1H-pyrazole-4-carboxamide?

The InChIKey is MLYXZRCYLLZEBT-UONOGXRCSA-N. The full InChI is InChI=1S/C22H23F4N5O/c1-2-17-16(11-27-31-17)21(32)29-14-5-3-4-13(9-14)28-19-10-20(22(24,25)26)30-18-7-6-12(23)8-15(18)19/h6-8,10-11,13-14H,2-5,9H2,1H3,(H,27,31)(H,28,30)(H,29,32)/t13-,14+/m0/s1.

What are the key properties of 5-ethyl-N-[(1R,3S)-3-[[6-fluoro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-1H-pyrazole-4-carboxamide?

5-ethyl-N-[(1R,3S)-3-[[6-fluoro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-1H-pyrazole-4-carboxamide has a molecular weight of 449.45 g/mol, XLogP of 4.83, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-ethyl-N-[(1R,3S)-3-[[6-fluoro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 170435094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).