N-[(1R,3S)-3-[[6-hydroxy-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-1-methyl-3-thiophen-2-ylpyrazole-4-carboxamide

C25H24F3N5O2S — CID 170250327

About N-[(1R,3S)-3-[[6-hydroxy-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-1-methyl-3-thiophen-2-ylpyrazole-4-carboxamide

N-[(1R,3S)-3-[[6-hydroxy-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-1-methyl-3-thiophen-2-ylpyrazole-4-carboxamide (PubChem CID 170250327) has the molecular formula C25H24F3N5O2S and a molecular weight of 515.56 g/mol. Its IUPAC name is N-[(1R,3S)-3-[[6-hydroxy-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-1-methyl-3-thiophen-2-ylpyrazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[(1R,3S)-3-[[6-hydroxy-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-1-methyl-3-thiophen-2-ylpyrazole-4-carboxamide
• PubChem CID: 170250327
• Molecular Formula: C25H24F3N5O2S
• Molecular Weight: 515.56 g/mol
• Exact Mass: 515.16
• IUPAC Name: N-[(1R,3S)-3-[[6-hydroxy-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-1-methyl-3-thiophen-2-ylpyrazole-4-carboxamide
• SMILES: Cn1cc(C(=O)N[C@@H]2CCC[C@H](Nc3cc(C(F)(F)F)nc4ccc(O)cc34)C2)c(-c2cccs2)n1
• InChI: InChI=1S/C25H24F3N5O2S/c1-33-13-18(23(32-33)21-6-3-9-36-21)24(35)30-15-5-2-4-14(10-15)29-20-12-22(25(26,27)28)31-19-8-7-16(34)11-17(19)20/h3,6-9,11-15,34H,2,4-5,10H2,1H3,(H,29,31)(H,30,35)/t14-,15+/m0/s1
• InChIKey: XFYUSPDPTFCDBM-LSDHHAIUSA-N
• XLogP: 5.57
• TPSA: 92.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.56
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(1R,3S)-3-[[6-hydroxy-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-1-methyl-3-thiophen-2-ylpyrazole-4-carboxamide?

The IUPAC name of N-[(1R,3S)-3-[[6-hydroxy-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-1-methyl-3-thiophen-2-ylpyrazole-4-carboxamide (CID 170250327) is N-[(1R,3S)-3-[[6-hydroxy-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-1-methyl-3-thiophen-2-ylpyrazole-4-carboxamide.

What is the SMILES notation for N-[(1R,3S)-3-[[6-hydroxy-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-1-methyl-3-thiophen-2-ylpyrazole-4-carboxamide?

The canonical SMILES for N-[(1R,3S)-3-[[6-hydroxy-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-1-methyl-3-thiophen-2-ylpyrazole-4-carboxamide is Cn1cc(C(=O)N[C@@H]2CCC[C@H](Nc3cc(C(F)(F)F)nc4ccc(O)cc34)C2)c(-c2cccs2)n1.

What is the InChIKey of N-[(1R,3S)-3-[[6-hydroxy-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-1-methyl-3-thiophen-2-ylpyrazole-4-carboxamide?

The InChIKey is XFYUSPDPTFCDBM-LSDHHAIUSA-N. The full InChI is InChI=1S/C25H24F3N5O2S/c1-33-13-18(23(32-33)21-6-3-9-36-21)24(35)30-15-5-2-4-14(10-15)29-20-12-22(25(26,27)28)31-19-8-7-16(34)11-17(19)20/h3,6-9,11-15,34H,2,4-5,10H2,1H3,(H,29,31)(H,30,35)/t14-,15+/m0/s1.

What are the key properties of N-[(1R,3S)-3-[[6-hydroxy-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-1-methyl-3-thiophen-2-ylpyrazole-4-carboxamide?

N-[(1R,3S)-3-[[6-hydroxy-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-1-methyl-3-thiophen-2-ylpyrazole-4-carboxamide has a molecular weight of 515.56 g/mol, XLogP of 5.57, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R,3S)-3-[[6-hydroxy-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-1-methyl-3-thiophen-2-ylpyrazole-4-carboxamide is sourced from PubChem (CID 170250327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).