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

C26H28FN3O4 — CID 67019046

IUPAC2-[(1S)-5-[3-[[5-fluoro-2-(4-methoxyphenyl)pyrimidin-4-yl]methylamino]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid
SMILESCOc1ccc(-c2ncc(F)c(CNCCCOc3ccc4c(c3)CC[C@H]4CC(=O)O)n2)cc1
InChIInChI=1S/C26H28FN3O4/c1-33-20-7-5-17(6-8-20)26-29-15-23(27)24(30-26)16-28-11-2-12-34-21-9-10-22-18(13-21)3-4-19(22)14-25(31)32/h5-10,13,15,19,28H,2-4,11-12,14,16H2,1H3,(H,31,32)/t19-/m0/s1
InChIKeyGFQFGNOBZDTGGV-IBGZPJMESA-N
MW465.53 g/mol
LogP4.35
Rot. Bonds11

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

2-[(1S)-5-[3-[[5-fluoro-2-(4-methoxyphenyl)pyrimidin-4-yl]methylamino]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid (PubChem CID 67019046) has the molecular formula C26H28FN3O4 and a molecular weight of 465.53 g/mol. Its IUPAC name is 2-[(1S)-5-[3-[[5-fluoro-2-(4-methoxyphenyl)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-methoxyphenyl)pyrimidin-4-yl]methylamino]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid
PubChem CID67019046
Molecular FormulaC26H28FN3O4
Molecular Weight465.53 g/mol
Exact Mass465.21
IUPAC Name2-[(1S)-5-[3-[[5-fluoro-2-(4-methoxyphenyl)pyrimidin-4-yl]methylamino]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid
SMILESCOc1ccc(-c2ncc(F)c(CNCCCOc3ccc4c(c3)CC[C@H]4CC(=O)O)n2)cc1
InChIInChI=1S/C26H28FN3O4/c1-33-20-7-5-17(6-8-20)26-29-15-23(27)24(30-26)16-28-11-2-12-34-21-9-10-22-18(13-21)3-4-19(22)14-25(31)32/h5-10,13,15,19,28H,2-4,11-12,14,16H2,1H3,(H,31,32)/t19-/m0/s1
InChIKeyGFQFGNOBZDTGGV-IBGZPJMESA-N
XLogP4.35
TPSA93.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.53
LogP ≤ 54.35
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-methoxyphenyl)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-methoxyphenyl)pyrimidin-4-yl]methylamino]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid (CID 67019046) is 2-[(1S)-5-[3-[[5-fluoro-2-(4-methoxyphenyl)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-methoxyphenyl)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-methoxyphenyl)pyrimidin-4-yl]methylamino]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid is COc1ccc(-c2ncc(F)c(CNCCCOc3ccc4c(c3)CC[C@H]4CC(=O)O)n2)cc1.
What is the InChIKey of 2-[(1S)-5-[3-[[5-fluoro-2-(4-methoxyphenyl)pyrimidin-4-yl]methylamino]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid?
The InChIKey is GFQFGNOBZDTGGV-IBGZPJMESA-N. The full InChI is InChI=1S/C26H28FN3O4/c1-33-20-7-5-17(6-8-20)26-29-15-23(27)24(30-26)16-28-11-2-12-34-21-9-10-22-18(13-21)3-4-19(22)14-25(31)32/h5-10,13,15,19,28H,2-4,11-12,14,16H2,1H3,(H,31,32)/t19-/m0/s1.
What are the key properties of 2-[(1S)-5-[3-[[5-fluoro-2-(4-methoxyphenyl)pyrimidin-4-yl]methylamino]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid?
2-[(1S)-5-[3-[[5-fluoro-2-(4-methoxyphenyl)pyrimidin-4-yl]methylamino]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid has a molecular weight of 465.53 g/mol, XLogP of 4.35, 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-methoxyphenyl)pyrimidin-4-yl]methylamino]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid is sourced from PubChem (CID 67019046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).