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

C23H22F3N5O2 — CID 118075438

IUPAC1-[(2S)-6-(1-cyclopropylpyrazol-4-yl)-2-methyl-5-[4-(trifluoromethyl)pyrimidin-2-yl]oxy-3,4-dihydro-2H-quinolin-1-yl]ethanone
SMILESCC(=O)N1c2ccc(-c3cnn(C4CC4)c3)c(Oc3nccc(C(F)(F)F)n3)c2CC[C@@H]1C
InChIInChI=1S/C23H22F3N5O2/c1-13-3-6-18-19(31(13)14(2)32)8-7-17(15-11-28-30(12-15)16-4-5-16)21(18)33-22-27-10-9-20(29-22)23(24,25)26/h7-13,16H,3-6H2,1-2H3/t13-/m0/s1
InChIKeyBCBSJHKWYWHMRW-ZDUSSCGKSA-N
MW457.46 g/mol
LogP5.17
Rot. Bonds4

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

1-[(2S)-6-(1-cyclopropylpyrazol-4-yl)-2-methyl-5-[4-(trifluoromethyl)pyrimidin-2-yl]oxy-3,4-dihydro-2H-quinolin-1-yl]ethanone (PubChem CID 118075438) has the molecular formula C23H22F3N5O2 and a molecular weight of 457.46 g/mol. Its IUPAC name is 1-[(2S)-6-(1-cyclopropylpyrazol-4-yl)-2-methyl-5-[4-(trifluoromethyl)pyrimidin-2-yl]oxy-3,4-dihydro-2H-quinolin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(2S)-6-(1-cyclopropylpyrazol-4-yl)-2-methyl-5-[4-(trifluoromethyl)pyrimidin-2-yl]oxy-3,4-dihydro-2H-quinolin-1-yl]ethanone
PubChem CID118075438
Molecular FormulaC23H22F3N5O2
Molecular Weight457.46 g/mol
Exact Mass457.17
IUPAC Name1-[(2S)-6-(1-cyclopropylpyrazol-4-yl)-2-methyl-5-[4-(trifluoromethyl)pyrimidin-2-yl]oxy-3,4-dihydro-2H-quinolin-1-yl]ethanone
SMILESCC(=O)N1c2ccc(-c3cnn(C4CC4)c3)c(Oc3nccc(C(F)(F)F)n3)c2CC[C@@H]1C
InChIInChI=1S/C23H22F3N5O2/c1-13-3-6-18-19(31(13)14(2)32)8-7-17(15-11-28-30(12-15)16-4-5-16)21(18)33-22-27-10-9-20(29-22)23(24,25)26/h7-13,16H,3-6H2,1-2H3/t13-/m0/s1
InChIKeyBCBSJHKWYWHMRW-ZDUSSCGKSA-N
XLogP5.17
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.46
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[(2S)-6-(1-cyclopropylpyrazol-4-yl)-2-methyl-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)-6-(1-cyclopropylpyrazol-4-yl)-2-methyl-5-[4-(trifluoromethyl)pyrimidin-2-yl]oxy-3,4-dihydro-2H-quinolin-1-yl]ethanone?
The IUPAC name of 1-[(2S)-6-(1-cyclopropylpyrazol-4-yl)-2-methyl-5-[4-(trifluoromethyl)pyrimidin-2-yl]oxy-3,4-dihydro-2H-quinolin-1-yl]ethanone (CID 118075438) is 1-[(2S)-6-(1-cyclopropylpyrazol-4-yl)-2-methyl-5-[4-(trifluoromethyl)pyrimidin-2-yl]oxy-3,4-dihydro-2H-quinolin-1-yl]ethanone.
What is the SMILES notation for 1-[(2S)-6-(1-cyclopropylpyrazol-4-yl)-2-methyl-5-[4-(trifluoromethyl)pyrimidin-2-yl]oxy-3,4-dihydro-2H-quinolin-1-yl]ethanone?
The canonical SMILES for 1-[(2S)-6-(1-cyclopropylpyrazol-4-yl)-2-methyl-5-[4-(trifluoromethyl)pyrimidin-2-yl]oxy-3,4-dihydro-2H-quinolin-1-yl]ethanone is CC(=O)N1c2ccc(-c3cnn(C4CC4)c3)c(Oc3nccc(C(F)(F)F)n3)c2CC[C@@H]1C.
What is the InChIKey of 1-[(2S)-6-(1-cyclopropylpyrazol-4-yl)-2-methyl-5-[4-(trifluoromethyl)pyrimidin-2-yl]oxy-3,4-dihydro-2H-quinolin-1-yl]ethanone?
The InChIKey is BCBSJHKWYWHMRW-ZDUSSCGKSA-N. The full InChI is InChI=1S/C23H22F3N5O2/c1-13-3-6-18-19(31(13)14(2)32)8-7-17(15-11-28-30(12-15)16-4-5-16)21(18)33-22-27-10-9-20(29-22)23(24,25)26/h7-13,16H,3-6H2,1-2H3/t13-/m0/s1.
What are the key properties of 1-[(2S)-6-(1-cyclopropylpyrazol-4-yl)-2-methyl-5-[4-(trifluoromethyl)pyrimidin-2-yl]oxy-3,4-dihydro-2H-quinolin-1-yl]ethanone?
1-[(2S)-6-(1-cyclopropylpyrazol-4-yl)-2-methyl-5-[4-(trifluoromethyl)pyrimidin-2-yl]oxy-3,4-dihydro-2H-quinolin-1-yl]ethanone has a molecular weight of 457.46 g/mol, XLogP of 5.17, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-6-(1-cyclopropylpyrazol-4-yl)-2-methyl-5-[4-(trifluoromethyl)pyrimidin-2-yl]oxy-3,4-dihydro-2H-quinolin-1-yl]ethanone is sourced from PubChem (CID 118075438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).