2-[(1S,2S)-2-[[2-methyl-5-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]oxymethyl]cyclopropyl]quinoline

C24H19F3N4O — CID 90182162

IUPAC2-[(1S,2S)-2-[[2-methyl-5-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]oxymethyl]cyclopropyl]quinoline
SMILESCc1ncc(-c2ccc(C(F)(F)F)nc2)c(OC[C@H]2C[C@@H]2c2ccc3ccccc3n2)n1
InChIInChI=1S/C24H19F3N4O/c1-14-28-12-19(16-7-9-22(29-11-16)24(25,26)27)23(30-14)32-13-17-10-18(17)21-8-6-15-4-2-3-5-20(15)31-21/h2-9,11-12,17-18H,10,13H2,1H3/t17-,18+/m1/s1
InChIKeyLHVQGTDJWWBOPX-MSOLQXFVSA-N
MW436.44 g/mol
LogP5.60
Rot. Bonds5

About 2-[(1S,2S)-2-[[2-methyl-5-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]oxymethyl]cyclopropyl]quinoline

2-[(1S,2S)-2-[[2-methyl-5-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]oxymethyl]cyclopropyl]quinoline (PubChem CID 90182162) has the molecular formula C24H19F3N4O and a molecular weight of 436.44 g/mol. Its IUPAC name is 2-[(1S,2S)-2-[[2-methyl-5-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]oxymethyl]cyclopropyl]quinoline.

Molecular Properties

Compound Name2-[(1S,2S)-2-[[2-methyl-5-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]oxymethyl]cyclopropyl]quinoline
PubChem CID90182162
Molecular FormulaC24H19F3N4O
Molecular Weight436.44 g/mol
Exact Mass436.15
IUPAC Name2-[(1S,2S)-2-[[2-methyl-5-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]oxymethyl]cyclopropyl]quinoline
SMILESCc1ncc(-c2ccc(C(F)(F)F)nc2)c(OC[C@H]2C[C@@H]2c2ccc3ccccc3n2)n1
InChIInChI=1S/C24H19F3N4O/c1-14-28-12-19(16-7-9-22(29-11-16)24(25,26)27)23(30-14)32-13-17-10-18(17)21-8-6-15-4-2-3-5-20(15)31-21/h2-9,11-12,17-18H,10,13H2,1H3/t17-,18+/m1/s1
InChIKeyLHVQGTDJWWBOPX-MSOLQXFVSA-N
XLogP5.60
TPSA60.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.44
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2S)-2-[[2-methyl-5-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]oxymethyl]cyclopropyl]quinoline?
The IUPAC name of 2-[(1S,2S)-2-[[2-methyl-5-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]oxymethyl]cyclopropyl]quinoline (CID 90182162) is 2-[(1S,2S)-2-[[2-methyl-5-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]oxymethyl]cyclopropyl]quinoline.
What is the SMILES notation for 2-[(1S,2S)-2-[[2-methyl-5-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]oxymethyl]cyclopropyl]quinoline?
The canonical SMILES for 2-[(1S,2S)-2-[[2-methyl-5-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]oxymethyl]cyclopropyl]quinoline is Cc1ncc(-c2ccc(C(F)(F)F)nc2)c(OC[C@H]2C[C@@H]2c2ccc3ccccc3n2)n1.
What is the InChIKey of 2-[(1S,2S)-2-[[2-methyl-5-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]oxymethyl]cyclopropyl]quinoline?
The InChIKey is LHVQGTDJWWBOPX-MSOLQXFVSA-N. The full InChI is InChI=1S/C24H19F3N4O/c1-14-28-12-19(16-7-9-22(29-11-16)24(25,26)27)23(30-14)32-13-17-10-18(17)21-8-6-15-4-2-3-5-20(15)31-21/h2-9,11-12,17-18H,10,13H2,1H3/t17-,18+/m1/s1.
What are the key properties of 2-[(1S,2S)-2-[[2-methyl-5-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]oxymethyl]cyclopropyl]quinoline?
2-[(1S,2S)-2-[[2-methyl-5-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]oxymethyl]cyclopropyl]quinoline has a molecular weight of 436.44 g/mol, XLogP of 5.60, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,2S)-2-[[2-methyl-5-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]oxymethyl]cyclopropyl]quinoline is sourced from PubChem (CID 90182162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).