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

C25H24F3N7O3 — CID 11670946

IUPAC5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-N-[(3S)-1-pyrimidin-2-ylpyrrolidin-3-yl]-1,3-oxazole-4-carboxamide
SMILESCOc1ccc(-c2nc(C(=O)N[C@H]3CCN(c4ncccn4)C3)c([C@H](C)N)o2)c2ccc(C(F)(F)F)nc12
InChIInChI=1S/C25H24F3N7O3/c1-13(29)21-20(22(36)32-14-8-11-35(12-14)24-30-9-3-10-31-24)34-23(38-21)16-4-6-17(37-2)19-15(16)5-7-18(33-19)25(26,27)28/h3-7,9-10,13-14H,8,11-12,29H2,1-2H3,(H,32,36)/t13-,14-/m0/s1
InChIKeyJLHNWYHYVQIFPO-KBPBESRZSA-N
MW527.51 g/mol
LogP3.74
Rot. Bonds6

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

5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-N-[(3S)-1-pyrimidin-2-ylpyrrolidin-3-yl]-1,3-oxazole-4-carboxamide (PubChem CID 11670946) has the molecular formula C25H24F3N7O3 and a molecular weight of 527.51 g/mol. Its IUPAC name is 5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-N-[(3S)-1-pyrimidin-2-ylpyrrolidin-3-yl]-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Name5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-N-[(3S)-1-pyrimidin-2-ylpyrrolidin-3-yl]-1,3-oxazole-4-carboxamide
PubChem CID11670946
Molecular FormulaC25H24F3N7O3
Molecular Weight527.51 g/mol
Exact Mass527.19
IUPAC Name5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-N-[(3S)-1-pyrimidin-2-ylpyrrolidin-3-yl]-1,3-oxazole-4-carboxamide
SMILESCOc1ccc(-c2nc(C(=O)N[C@H]3CCN(c4ncccn4)C3)c([C@H](C)N)o2)c2ccc(C(F)(F)F)nc12
InChIInChI=1S/C25H24F3N7O3/c1-13(29)21-20(22(36)32-14-8-11-35(12-14)24-30-9-3-10-31-24)34-23(38-21)16-4-6-17(37-2)19-15(16)5-7-18(33-19)25(26,27)28/h3-7,9-10,13-14H,8,11-12,29H2,1-2H3,(H,32,36)/t13-,14-/m0/s1
InChIKeyJLHNWYHYVQIFPO-KBPBESRZSA-N
XLogP3.74
TPSA132.29 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.51
LogP ≤ 53.74
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-[(3S)-1-pyrimidin-2-ylpyrrolidin-3-yl]-1,3-oxazole-4-carboxamide?
The IUPAC name of 5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-N-[(3S)-1-pyrimidin-2-ylpyrrolidin-3-yl]-1,3-oxazole-4-carboxamide (CID 11670946) is 5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-N-[(3S)-1-pyrimidin-2-ylpyrrolidin-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-[(3S)-1-pyrimidin-2-ylpyrrolidin-3-yl]-1,3-oxazole-4-carboxamide?
The canonical SMILES for 5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-N-[(3S)-1-pyrimidin-2-ylpyrrolidin-3-yl]-1,3-oxazole-4-carboxamide is COc1ccc(-c2nc(C(=O)N[C@H]3CCN(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-[(3S)-1-pyrimidin-2-ylpyrrolidin-3-yl]-1,3-oxazole-4-carboxamide?
The InChIKey is JLHNWYHYVQIFPO-KBPBESRZSA-N. The full InChI is InChI=1S/C25H24F3N7O3/c1-13(29)21-20(22(36)32-14-8-11-35(12-14)24-30-9-3-10-31-24)34-23(38-21)16-4-6-17(37-2)19-15(16)5-7-18(33-19)25(26,27)28/h3-7,9-10,13-14H,8,11-12,29H2,1-2H3,(H,32,36)/t13-,14-/m0/s1.
What are the key properties of 5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-N-[(3S)-1-pyrimidin-2-ylpyrrolidin-3-yl]-1,3-oxazole-4-carboxamide?
5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-N-[(3S)-1-pyrimidin-2-ylpyrrolidin-3-yl]-1,3-oxazole-4-carboxamide has a molecular weight of 527.51 g/mol, XLogP of 3.74, 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-[(3S)-1-pyrimidin-2-ylpyrrolidin-3-yl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 11670946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).