[2-[4-[(3S)-3-methylpiperidin-1-yl]quinolin-6-yl]pyrimidin-4-yl] trifluoromethanesulfonate

C20H19F3N4O3S — CID 58387610

IUPAC[2-[4-[(3S)-3-methylpiperidin-1-yl]quinolin-6-yl]pyrimidin-4-yl] trifluoromethanesulfonate
SMILESC[C@H]1CCCN(c2ccnc3ccc(-c4nccc(OS(=O)(=O)C(F)(F)F)n4)cc23)C1
InChIInChI=1S/C20H19F3N4O3S/c1-13-3-2-10-27(12-13)17-6-8-24-16-5-4-14(11-15(16)17)19-25-9-7-18(26-19)30-31(28,29)20(21,22)23/h4-9,11,13H,2-3,10,12H2,1H3/t13-/m0/s1
InChIKeyRMLIMRUQCOLVMO-ZDUSSCGKSA-N
MW452.46 g/mol
LogP4.16
Rot. Bonds4

About [2-[4-[(3S)-3-methylpiperidin-1-yl]quinolin-6-yl]pyrimidin-4-yl] trifluoromethanesulfonate

[2-[4-[(3S)-3-methylpiperidin-1-yl]quinolin-6-yl]pyrimidin-4-yl] trifluoromethanesulfonate (PubChem CID 58387610) has the molecular formula C20H19F3N4O3S and a molecular weight of 452.46 g/mol. Its IUPAC name is [2-[4-[(3S)-3-methylpiperidin-1-yl]quinolin-6-yl]pyrimidin-4-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[2-[4-[(3S)-3-methylpiperidin-1-yl]quinolin-6-yl]pyrimidin-4-yl] trifluoromethanesulfonate
PubChem CID58387610
Molecular FormulaC20H19F3N4O3S
Molecular Weight452.46 g/mol
Exact Mass452.11
IUPAC Name[2-[4-[(3S)-3-methylpiperidin-1-yl]quinolin-6-yl]pyrimidin-4-yl] trifluoromethanesulfonate
SMILESC[C@H]1CCCN(c2ccnc3ccc(-c4nccc(OS(=O)(=O)C(F)(F)F)n4)cc23)C1
InChIInChI=1S/C20H19F3N4O3S/c1-13-3-2-10-27(12-13)17-6-8-24-16-5-4-14(11-15(16)17)19-25-9-7-18(26-19)30-31(28,29)20(21,22)23/h4-9,11,13H,2-3,10,12H2,1H3/t13-/m0/s1
InChIKeyRMLIMRUQCOLVMO-ZDUSSCGKSA-N
XLogP4.16
TPSA85.28 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.46
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[4-[(3S)-3-methylpiperidin-1-yl]quinolin-6-yl]pyrimidin-4-yl] trifluoromethanesulfonate?
The IUPAC name of [2-[4-[(3S)-3-methylpiperidin-1-yl]quinolin-6-yl]pyrimidin-4-yl] trifluoromethanesulfonate (CID 58387610) is [2-[4-[(3S)-3-methylpiperidin-1-yl]quinolin-6-yl]pyrimidin-4-yl] trifluoromethanesulfonate.
What is the SMILES notation for [2-[4-[(3S)-3-methylpiperidin-1-yl]quinolin-6-yl]pyrimidin-4-yl] trifluoromethanesulfonate?
The canonical SMILES for [2-[4-[(3S)-3-methylpiperidin-1-yl]quinolin-6-yl]pyrimidin-4-yl] trifluoromethanesulfonate is C[C@H]1CCCN(c2ccnc3ccc(-c4nccc(OS(=O)(=O)C(F)(F)F)n4)cc23)C1.
What is the InChIKey of [2-[4-[(3S)-3-methylpiperidin-1-yl]quinolin-6-yl]pyrimidin-4-yl] trifluoromethanesulfonate?
The InChIKey is RMLIMRUQCOLVMO-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H19F3N4O3S/c1-13-3-2-10-27(12-13)17-6-8-24-16-5-4-14(11-15(16)17)19-25-9-7-18(26-19)30-31(28,29)20(21,22)23/h4-9,11,13H,2-3,10,12H2,1H3/t13-/m0/s1.
What are the key properties of [2-[4-[(3S)-3-methylpiperidin-1-yl]quinolin-6-yl]pyrimidin-4-yl] trifluoromethanesulfonate?
[2-[4-[(3S)-3-methylpiperidin-1-yl]quinolin-6-yl]pyrimidin-4-yl] trifluoromethanesulfonate has a molecular weight of 452.46 g/mol, XLogP of 4.16, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[(3S)-3-methylpiperidin-1-yl]quinolin-6-yl]pyrimidin-4-yl] trifluoromethanesulfonate is sourced from PubChem (CID 58387610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).