cyclopropyl-[(2S)-2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]-3,4-dihydro-2H-quinolin-1-yl]methanone

C28H30F3N5O2 — CID 118075546

About cyclopropyl-[(2S)-2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]-3,4-dihydro-2H-quinolin-1-yl]methanone

cyclopropyl-[(2S)-2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]-3,4-dihydro-2H-quinolin-1-yl]methanone (PubChem CID 118075546) has the molecular formula C28H30F3N5O2 and a molecular weight of 525.58 g/mol. Its IUPAC name is cyclopropyl-[(2S)-2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]-3,4-dihydro-2H-quinolin-1-yl]methanone.

Molecular Properties

• Compound Name: cyclopropyl-[(2S)-2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]-3,4-dihydro-2H-quinolin-1-yl]methanone
• PubChem CID: 118075546
• Molecular Formula: C28H30F3N5O2
• Molecular Weight: 525.58 g/mol
• Exact Mass: 525.24
• IUPAC Name: cyclopropyl-[(2S)-2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]-3,4-dihydro-2H-quinolin-1-yl]methanone
• SMILES: C[C@H]1CCc2c(ccc(-c3cnn(C4CCNCC4)c3)c2Oc2ncccc2C(F)(F)F)N1C(=O)C1CC1
• InChI: InChI=1S/C28H30F3N5O2/c1-17-4-7-22-24(36(17)27(37)18-5-6-18)9-8-21(19-15-34-35(16-19)20-10-13-32-14-11-20)25(22)38-26-23(28(29,30)31)3-2-12-33-26/h2-3,8-9,12,15-18,20,32H,4-7,10-11,13-14H2,1H3/t17-/m0/s1
• InChIKey: OMLDLZSYKWGEHW-KRWDZBQOSA-N
• XLogP: 5.76
• TPSA: 72.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.58
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of cyclopropyl-[(2S)-2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]-3,4-dihydro-2H-quinolin-1-yl]methanone?

The IUPAC name of cyclopropyl-[(2S)-2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]-3,4-dihydro-2H-quinolin-1-yl]methanone (CID 118075546) is cyclopropyl-[(2S)-2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]-3,4-dihydro-2H-quinolin-1-yl]methanone.

What is the SMILES notation for cyclopropyl-[(2S)-2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]-3,4-dihydro-2H-quinolin-1-yl]methanone?

The canonical SMILES for cyclopropyl-[(2S)-2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]-3,4-dihydro-2H-quinolin-1-yl]methanone is C[C@H]1CCc2c(ccc(-c3cnn(C4CCNCC4)c3)c2Oc2ncccc2C(F)(F)F)N1C(=O)C1CC1.

What is the InChIKey of cyclopropyl-[(2S)-2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]-3,4-dihydro-2H-quinolin-1-yl]methanone?

The InChIKey is OMLDLZSYKWGEHW-KRWDZBQOSA-N. The full InChI is InChI=1S/C28H30F3N5O2/c1-17-4-7-22-24(36(17)27(37)18-5-6-18)9-8-21(19-15-34-35(16-19)20-10-13-32-14-11-20)25(22)38-26-23(28(29,30)31)3-2-12-33-26/h2-3,8-9,12,15-18,20,32H,4-7,10-11,13-14H2,1H3/t17-/m0/s1.

What are the key properties of cyclopropyl-[(2S)-2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]-3,4-dihydro-2H-quinolin-1-yl]methanone?

cyclopropyl-[(2S)-2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]-3,4-dihydro-2H-quinolin-1-yl]methanone has a molecular weight of 525.58 g/mol, XLogP of 5.76, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for cyclopropyl-[(2S)-2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]-3,4-dihydro-2H-quinolin-1-yl]methanone is sourced from PubChem (CID 118075546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).