5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-N-(1-pyrimidin-2-ylazetidin-3-yl)-1,3-oxazole-4-carboxamide

C24H22F3N7O3 — CID 11504472

IUPAC5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-N-(1-pyrimidin-2-ylazetidin-3-yl)-1,3-oxazole-4-carboxamide
SMILESCOc1ccc(-c2nc(C(=O)NC3CN(c4ncccn4)C3)c([C@H](C)N)o2)c2ccc(C(F)(F)F)nc12
InChIInChI=1S/C24H22F3N7O3/c1-12(28)20-19(21(35)31-13-10-34(11-13)23-29-8-3-9-30-23)33-22(37-20)15-4-6-16(36-2)18-14(15)5-7-17(32-18)24(25,26)27/h3-9,12-13H,10-11,28H2,1-2H3,(H,31,35)/t12-/m0/s1
InChIKeyLBNODSHCBLATIY-LBPRGKRZSA-N
MW513.48 g/mol
LogP3.35
Rot. Bonds6

About 5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-N-(1-pyrimidin-2-ylazetidin-3-yl)-1,3-oxazole-4-carboxamide

5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-N-(1-pyrimidin-2-ylazetidin-3-yl)-1,3-oxazole-4-carboxamide (PubChem CID 11504472) has the molecular formula C24H22F3N7O3 and a molecular weight of 513.48 g/mol. Its IUPAC name is 5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-N-(1-pyrimidin-2-ylazetidin-3-yl)-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Name5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-N-(1-pyrimidin-2-ylazetidin-3-yl)-1,3-oxazole-4-carboxamide
PubChem CID11504472
Molecular FormulaC24H22F3N7O3
Molecular Weight513.48 g/mol
Exact Mass513.17
IUPAC Name5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-N-(1-pyrimidin-2-ylazetidin-3-yl)-1,3-oxazole-4-carboxamide
SMILESCOc1ccc(-c2nc(C(=O)NC3CN(c4ncccn4)C3)c([C@H](C)N)o2)c2ccc(C(F)(F)F)nc12
InChIInChI=1S/C24H22F3N7O3/c1-12(28)20-19(21(35)31-13-10-34(11-13)23-29-8-3-9-30-23)33-22(37-20)15-4-6-16(36-2)18-14(15)5-7-17(32-18)24(25,26)27/h3-9,12-13H,10-11,28H2,1-2H3,(H,31,35)/t12-/m0/s1
InChIKeyLBNODSHCBLATIY-LBPRGKRZSA-N
XLogP3.35
TPSA132.29 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.48
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-N-(1-pyrimidin-2-ylazetidin-3-yl)-1,3-oxazole-4-carboxamide?
The IUPAC name of 5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-N-(1-pyrimidin-2-ylazetidin-3-yl)-1,3-oxazole-4-carboxamide (CID 11504472) is 5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-N-(1-pyrimidin-2-ylazetidin-3-yl)-1,3-oxazole-4-carboxamide.
What is the SMILES notation for 5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-N-(1-pyrimidin-2-ylazetidin-3-yl)-1,3-oxazole-4-carboxamide?
The canonical SMILES for 5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-N-(1-pyrimidin-2-ylazetidin-3-yl)-1,3-oxazole-4-carboxamide is COc1ccc(-c2nc(C(=O)NC3CN(c4ncccn4)C3)c([C@H](C)N)o2)c2ccc(C(F)(F)F)nc12.
What is the InChIKey of 5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-N-(1-pyrimidin-2-ylazetidin-3-yl)-1,3-oxazole-4-carboxamide?
The InChIKey is LBNODSHCBLATIY-LBPRGKRZSA-N. The full InChI is InChI=1S/C24H22F3N7O3/c1-12(28)20-19(21(35)31-13-10-34(11-13)23-29-8-3-9-30-23)33-22(37-20)15-4-6-16(36-2)18-14(15)5-7-17(32-18)24(25,26)27/h3-9,12-13H,10-11,28H2,1-2H3,(H,31,35)/t12-/m0/s1.
What are the key properties of 5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-N-(1-pyrimidin-2-ylazetidin-3-yl)-1,3-oxazole-4-carboxamide?
5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-N-(1-pyrimidin-2-ylazetidin-3-yl)-1,3-oxazole-4-carboxamide has a molecular weight of 513.48 g/mol, XLogP of 3.35, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-N-(1-pyrimidin-2-ylazetidin-3-yl)-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 11504472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).