2-[(1S)-5-[3-[[2-(2-fluorophenyl)-6-methylpyrimidin-4-yl]-methylamino]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid

C26H28FN3O3 — CID 67019012

IUPAC2-[(1S)-5-[3-[[2-(2-fluorophenyl)-6-methylpyrimidin-4-yl]-methylamino]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid
SMILESCc1cc(N(C)CCCOc2ccc3c(c2)CC[C@H]3CC(=O)O)nc(-c2ccccc2F)n1
InChIInChI=1S/C26H28FN3O3/c1-17-14-24(29-26(28-17)22-6-3-4-7-23(22)27)30(2)12-5-13-33-20-10-11-21-18(15-20)8-9-19(21)16-25(31)32/h3-4,6-7,10-11,14-15,19H,5,8-9,12-13,16H2,1-2H3,(H,31,32)/t19-/m0/s1
InChIKeyNMHBTVIWZXLWSZ-IBGZPJMESA-N
MW449.53 g/mol
LogP5.00
Rot. Bonds9

About 2-[(1S)-5-[3-[[2-(2-fluorophenyl)-6-methylpyrimidin-4-yl]-methylamino]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid

2-[(1S)-5-[3-[[2-(2-fluorophenyl)-6-methylpyrimidin-4-yl]-methylamino]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid (PubChem CID 67019012) has the molecular formula C26H28FN3O3 and a molecular weight of 449.53 g/mol. Its IUPAC name is 2-[(1S)-5-[3-[[2-(2-fluorophenyl)-6-methylpyrimidin-4-yl]-methylamino]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(1S)-5-[3-[[2-(2-fluorophenyl)-6-methylpyrimidin-4-yl]-methylamino]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid
PubChem CID67019012
Molecular FormulaC26H28FN3O3
Molecular Weight449.53 g/mol
Exact Mass449.21
IUPAC Name2-[(1S)-5-[3-[[2-(2-fluorophenyl)-6-methylpyrimidin-4-yl]-methylamino]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid
SMILESCc1cc(N(C)CCCOc2ccc3c(c2)CC[C@H]3CC(=O)O)nc(-c2ccccc2F)n1
InChIInChI=1S/C26H28FN3O3/c1-17-14-24(29-26(28-17)22-6-3-4-7-23(22)27)30(2)12-5-13-33-20-10-11-21-18(15-20)8-9-19(21)16-25(31)32/h3-4,6-7,10-11,14-15,19H,5,8-9,12-13,16H2,1-2H3,(H,31,32)/t19-/m0/s1
InChIKeyNMHBTVIWZXLWSZ-IBGZPJMESA-N
XLogP5.00
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.53
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[[2-(2-fluorophenyl)-6-methylpyrimidin-4-yl]-methylamino]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid?
The IUPAC name of 2-[(1S)-5-[3-[[2-(2-fluorophenyl)-6-methylpyrimidin-4-yl]-methylamino]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid (CID 67019012) is 2-[(1S)-5-[3-[[2-(2-fluorophenyl)-6-methylpyrimidin-4-yl]-methylamino]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid.
What is the SMILES notation for 2-[(1S)-5-[3-[[2-(2-fluorophenyl)-6-methylpyrimidin-4-yl]-methylamino]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid?
The canonical SMILES for 2-[(1S)-5-[3-[[2-(2-fluorophenyl)-6-methylpyrimidin-4-yl]-methylamino]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid is Cc1cc(N(C)CCCOc2ccc3c(c2)CC[C@H]3CC(=O)O)nc(-c2ccccc2F)n1.
What is the InChIKey of 2-[(1S)-5-[3-[[2-(2-fluorophenyl)-6-methylpyrimidin-4-yl]-methylamino]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid?
The InChIKey is NMHBTVIWZXLWSZ-IBGZPJMESA-N. The full InChI is InChI=1S/C26H28FN3O3/c1-17-14-24(29-26(28-17)22-6-3-4-7-23(22)27)30(2)12-5-13-33-20-10-11-21-18(15-20)8-9-19(21)16-25(31)32/h3-4,6-7,10-11,14-15,19H,5,8-9,12-13,16H2,1-2H3,(H,31,32)/t19-/m0/s1.
What are the key properties of 2-[(1S)-5-[3-[[2-(2-fluorophenyl)-6-methylpyrimidin-4-yl]-methylamino]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid?
2-[(1S)-5-[3-[[2-(2-fluorophenyl)-6-methylpyrimidin-4-yl]-methylamino]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid has a molecular weight of 449.53 g/mol, XLogP of 5.00, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-5-[3-[[2-(2-fluorophenyl)-6-methylpyrimidin-4-yl]-methylamino]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid is sourced from PubChem (CID 67019012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).