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

C23H22F3N7O3 — CID 11562414

IUPAC5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-N-[2-(pyrimidin-2-ylamino)ethyl]-1,3-oxazole-4-carboxamide
SMILESCOc1ccc(-c2nc(C(=O)NCCNc3ncccn3)c([C@H](C)N)o2)c2ccc(C(F)(F)F)nc12
InChIInChI=1S/C23H22F3N7O3/c1-12(27)19-18(20(34)28-10-11-31-22-29-8-3-9-30-22)33-21(36-19)14-4-6-15(35-2)17-13(14)5-7-16(32-17)23(24,25)26/h3-9,12H,10-11,27H2,1-2H3,(H,28,34)(H,29,30,31)/t12-/m0/s1
InChIKeyLBCWYNDWUVCYCJ-LBPRGKRZSA-N
MW501.47 g/mol
LogP3.57
Rot. Bonds8

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

5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-N-[2-(pyrimidin-2-ylamino)ethyl]-1,3-oxazole-4-carboxamide (PubChem CID 11562414) has the molecular formula C23H22F3N7O3 and a molecular weight of 501.47 g/mol. Its IUPAC name is 5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-N-[2-(pyrimidin-2-ylamino)ethyl]-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Name5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-N-[2-(pyrimidin-2-ylamino)ethyl]-1,3-oxazole-4-carboxamide
PubChem CID11562414
Molecular FormulaC23H22F3N7O3
Molecular Weight501.47 g/mol
Exact Mass501.17
IUPAC Name5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-N-[2-(pyrimidin-2-ylamino)ethyl]-1,3-oxazole-4-carboxamide
SMILESCOc1ccc(-c2nc(C(=O)NCCNc3ncccn3)c([C@H](C)N)o2)c2ccc(C(F)(F)F)nc12
InChIInChI=1S/C23H22F3N7O3/c1-12(27)19-18(20(34)28-10-11-31-22-29-8-3-9-30-22)33-21(36-19)14-4-6-15(35-2)17-13(14)5-7-16(32-17)23(24,25)26/h3-9,12H,10-11,27H2,1-2H3,(H,28,34)(H,29,30,31)/t12-/m0/s1
InChIKeyLBCWYNDWUVCYCJ-LBPRGKRZSA-N
XLogP3.57
TPSA141.08 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.47
LogP ≤ 53.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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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-[2-(pyrimidin-2-ylamino)ethyl]-1,3-oxazole-4-carboxamide?
The IUPAC name of 5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-N-[2-(pyrimidin-2-ylamino)ethyl]-1,3-oxazole-4-carboxamide (CID 11562414) is 5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-N-[2-(pyrimidin-2-ylamino)ethyl]-1,3-oxazole-4-carboxamide.
What is the SMILES notation for 5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-N-[2-(pyrimidin-2-ylamino)ethyl]-1,3-oxazole-4-carboxamide?
The canonical SMILES for 5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-N-[2-(pyrimidin-2-ylamino)ethyl]-1,3-oxazole-4-carboxamide is COc1ccc(-c2nc(C(=O)NCCNc3ncccn3)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-[2-(pyrimidin-2-ylamino)ethyl]-1,3-oxazole-4-carboxamide?
The InChIKey is LBCWYNDWUVCYCJ-LBPRGKRZSA-N. The full InChI is InChI=1S/C23H22F3N7O3/c1-12(27)19-18(20(34)28-10-11-31-22-29-8-3-9-30-22)33-21(36-19)14-4-6-15(35-2)17-13(14)5-7-16(32-17)23(24,25)26/h3-9,12H,10-11,27H2,1-2H3,(H,28,34)(H,29,30,31)/t12-/m0/s1.
What are the key properties of 5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-N-[2-(pyrimidin-2-ylamino)ethyl]-1,3-oxazole-4-carboxamide?
5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-N-[2-(pyrimidin-2-ylamino)ethyl]-1,3-oxazole-4-carboxamide has a molecular weight of 501.47 g/mol, XLogP of 3.57, 8 rotatable bonds, 3 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-[2-(pyrimidin-2-ylamino)ethyl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 11562414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).