2-[(1S)-5-[3-[[5-fluoro-2-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]methylamino]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid

C26H25F4N3O4 — CID 67018877

IUPAC2-[(1S)-5-[3-[[5-fluoro-2-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]methylamino]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid
SMILESO=C(O)C[C@@H]1CCc2cc(OCCCNCc3nc(-c4ccc(OC(F)(F)F)cc4)ncc3F)ccc21
InChIInChI=1S/C26H25F4N3O4/c27-22-14-32-25(16-4-6-19(7-5-16)37-26(28,29)30)33-23(22)15-31-10-1-11-36-20-8-9-21-17(12-20)2-3-18(21)13-24(34)35/h4-9,12,14,18,31H,1-3,10-11,13,15H2,(H,34,35)/t18-/m0/s1
InChIKeyWKDGKAVHWFTRJF-SFHVURJKSA-N
MW519.50 g/mol
LogP5.24
Rot. Bonds11

About 2-[(1S)-5-[3-[[5-fluoro-2-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]methylamino]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid

2-[(1S)-5-[3-[[5-fluoro-2-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]methylamino]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid (PubChem CID 67018877) has the molecular formula C26H25F4N3O4 and a molecular weight of 519.50 g/mol. Its IUPAC name is 2-[(1S)-5-[3-[[5-fluoro-2-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]methylamino]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(1S)-5-[3-[[5-fluoro-2-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]methylamino]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid
PubChem CID67018877
Molecular FormulaC26H25F4N3O4
Molecular Weight519.50 g/mol
Exact Mass519.18
IUPAC Name2-[(1S)-5-[3-[[5-fluoro-2-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]methylamino]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid
SMILESO=C(O)C[C@@H]1CCc2cc(OCCCNCc3nc(-c4ccc(OC(F)(F)F)cc4)ncc3F)ccc21
InChIInChI=1S/C26H25F4N3O4/c27-22-14-32-25(16-4-6-19(7-5-16)37-26(28,29)30)33-23(22)15-31-10-1-11-36-20-8-9-21-17(12-20)2-3-18(21)13-24(34)35/h4-9,12,14,18,31H,1-3,10-11,13,15H2,(H,34,35)/t18-/m0/s1
InChIKeyWKDGKAVHWFTRJF-SFHVURJKSA-N
XLogP5.24
TPSA93.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.50
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 2-[(1S)-5-[3-[[5-fluoro-2-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]methylamino]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid?
The IUPAC name of 2-[(1S)-5-[3-[[5-fluoro-2-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]methylamino]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid (CID 67018877) is 2-[(1S)-5-[3-[[5-fluoro-2-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]methylamino]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid.
What is the SMILES notation for 2-[(1S)-5-[3-[[5-fluoro-2-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]methylamino]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid?
The canonical SMILES for 2-[(1S)-5-[3-[[5-fluoro-2-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]methylamino]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid is O=C(O)C[C@@H]1CCc2cc(OCCCNCc3nc(-c4ccc(OC(F)(F)F)cc4)ncc3F)ccc21.
What is the InChIKey of 2-[(1S)-5-[3-[[5-fluoro-2-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]methylamino]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid?
The InChIKey is WKDGKAVHWFTRJF-SFHVURJKSA-N. The full InChI is InChI=1S/C26H25F4N3O4/c27-22-14-32-25(16-4-6-19(7-5-16)37-26(28,29)30)33-23(22)15-31-10-1-11-36-20-8-9-21-17(12-20)2-3-18(21)13-24(34)35/h4-9,12,14,18,31H,1-3,10-11,13,15H2,(H,34,35)/t18-/m0/s1.
What are the key properties of 2-[(1S)-5-[3-[[5-fluoro-2-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]methylamino]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid?
2-[(1S)-5-[3-[[5-fluoro-2-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]methylamino]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid has a molecular weight of 519.50 g/mol, XLogP of 5.24, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-5-[3-[[5-fluoro-2-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]methylamino]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid is sourced from PubChem (CID 67018877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).