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

C25H27F3N6O2 — CID 118075502

IUPAC1-[(2S)-2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)-5-[4-(trifluoromethyl)pyrimidin-2-yl]oxy-3,4-dihydro-2H-quinolin-1-yl]ethanone
SMILESCC(=O)N1c2ccc(-c3cnn(C4CCNCC4)c3)c(Oc3nccc(C(F)(F)F)n3)c2CC[C@@H]1C
InChIInChI=1S/C25H27F3N6O2/c1-15-3-4-20-21(34(15)16(2)35)6-5-19(17-13-31-33(14-17)18-7-10-29-11-8-18)23(20)36-24-30-12-9-22(32-24)25(26,27)28/h5-6,9,12-15,18,29H,3-4,7-8,10-11H2,1-2H3/t15-/m0/s1
InChIKeyTWGVMRJSXTXHNH-HNNXBMFYSA-N
MW500.53 g/mol
LogP4.76
Rot. Bonds4

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

1-[(2S)-2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)-5-[4-(trifluoromethyl)pyrimidin-2-yl]oxy-3,4-dihydro-2H-quinolin-1-yl]ethanone (PubChem CID 118075502) has the molecular formula C25H27F3N6O2 and a molecular weight of 500.53 g/mol. Its IUPAC name is 1-[(2S)-2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)-5-[4-(trifluoromethyl)pyrimidin-2-yl]oxy-3,4-dihydro-2H-quinolin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(2S)-2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)-5-[4-(trifluoromethyl)pyrimidin-2-yl]oxy-3,4-dihydro-2H-quinolin-1-yl]ethanone
PubChem CID118075502
Molecular FormulaC25H27F3N6O2
Molecular Weight500.53 g/mol
Exact Mass500.21
IUPAC Name1-[(2S)-2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)-5-[4-(trifluoromethyl)pyrimidin-2-yl]oxy-3,4-dihydro-2H-quinolin-1-yl]ethanone
SMILESCC(=O)N1c2ccc(-c3cnn(C4CCNCC4)c3)c(Oc3nccc(C(F)(F)F)n3)c2CC[C@@H]1C
InChIInChI=1S/C25H27F3N6O2/c1-15-3-4-20-21(34(15)16(2)35)6-5-19(17-13-31-33(14-17)18-7-10-29-11-8-18)23(20)36-24-30-12-9-22(32-24)25(26,27)28/h5-6,9,12-15,18,29H,3-4,7-8,10-11H2,1-2H3/t15-/m0/s1
InChIKeyTWGVMRJSXTXHNH-HNNXBMFYSA-N
XLogP4.76
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.53
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[(2S)-2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)-5-[4-(trifluoromethyl)pyrimidin-2-yl]oxy-3,4-dihydro-2H-quinolin-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)-5-[4-(trifluoromethyl)pyrimidin-2-yl]oxy-3,4-dihydro-2H-quinolin-1-yl]ethanone?
The IUPAC name of 1-[(2S)-2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)-5-[4-(trifluoromethyl)pyrimidin-2-yl]oxy-3,4-dihydro-2H-quinolin-1-yl]ethanone (CID 118075502) is 1-[(2S)-2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)-5-[4-(trifluoromethyl)pyrimidin-2-yl]oxy-3,4-dihydro-2H-quinolin-1-yl]ethanone.
What is the SMILES notation for 1-[(2S)-2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)-5-[4-(trifluoromethyl)pyrimidin-2-yl]oxy-3,4-dihydro-2H-quinolin-1-yl]ethanone?
The canonical SMILES for 1-[(2S)-2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)-5-[4-(trifluoromethyl)pyrimidin-2-yl]oxy-3,4-dihydro-2H-quinolin-1-yl]ethanone is CC(=O)N1c2ccc(-c3cnn(C4CCNCC4)c3)c(Oc3nccc(C(F)(F)F)n3)c2CC[C@@H]1C.
What is the InChIKey of 1-[(2S)-2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)-5-[4-(trifluoromethyl)pyrimidin-2-yl]oxy-3,4-dihydro-2H-quinolin-1-yl]ethanone?
The InChIKey is TWGVMRJSXTXHNH-HNNXBMFYSA-N. The full InChI is InChI=1S/C25H27F3N6O2/c1-15-3-4-20-21(34(15)16(2)35)6-5-19(17-13-31-33(14-17)18-7-10-29-11-8-18)23(20)36-24-30-12-9-22(32-24)25(26,27)28/h5-6,9,12-15,18,29H,3-4,7-8,10-11H2,1-2H3/t15-/m0/s1.
What are the key properties of 1-[(2S)-2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)-5-[4-(trifluoromethyl)pyrimidin-2-yl]oxy-3,4-dihydro-2H-quinolin-1-yl]ethanone?
1-[(2S)-2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)-5-[4-(trifluoromethyl)pyrimidin-2-yl]oxy-3,4-dihydro-2H-quinolin-1-yl]ethanone has a molecular weight of 500.53 g/mol, XLogP of 4.76, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)-5-[4-(trifluoromethyl)pyrimidin-2-yl]oxy-3,4-dihydro-2H-quinolin-1-yl]ethanone is sourced from PubChem (CID 118075502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).