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

C27H30FN3O3 — CID 67019081

IUPAC2-[(1S)-5-[3-[[2-(4-ethylphenyl)-5-fluoropyrimidin-4-yl]methylamino]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid
SMILESCCc1ccc(-c2ncc(F)c(CNCCCOc3ccc4c(c3)CC[C@H]4CC(=O)O)n2)cc1
InChIInChI=1S/C27H30FN3O3/c1-2-18-4-6-19(7-5-18)27-30-16-24(28)25(31-27)17-29-12-3-13-34-22-10-11-23-20(14-22)8-9-21(23)15-26(32)33/h4-7,10-11,14,16,21,29H,2-3,8-9,12-13,15,17H2,1H3,(H,32,33)/t21-/m0/s1
InChIKeyNPJUSXOGHSDMGN-NRFANRHFSA-N
MW463.55 g/mol
LogP4.91
Rot. Bonds11

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

2-[(1S)-5-[3-[[2-(4-ethylphenyl)-5-fluoropyrimidin-4-yl]methylamino]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid (PubChem CID 67019081) has the molecular formula C27H30FN3O3 and a molecular weight of 463.55 g/mol. Its IUPAC name is 2-[(1S)-5-[3-[[2-(4-ethylphenyl)-5-fluoropyrimidin-4-yl]methylamino]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(1S)-5-[3-[[2-(4-ethylphenyl)-5-fluoropyrimidin-4-yl]methylamino]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid
PubChem CID67019081
Molecular FormulaC27H30FN3O3
Molecular Weight463.55 g/mol
Exact Mass463.23
IUPAC Name2-[(1S)-5-[3-[[2-(4-ethylphenyl)-5-fluoropyrimidin-4-yl]methylamino]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid
SMILESCCc1ccc(-c2ncc(F)c(CNCCCOc3ccc4c(c3)CC[C@H]4CC(=O)O)n2)cc1
InChIInChI=1S/C27H30FN3O3/c1-2-18-4-6-19(7-5-18)27-30-16-24(28)25(31-27)17-29-12-3-13-34-22-10-11-23-20(14-22)8-9-21(23)15-26(32)33/h4-7,10-11,14,16,21,29H,2-3,8-9,12-13,15,17H2,1H3,(H,32,33)/t21-/m0/s1
InChIKeyNPJUSXOGHSDMGN-NRFANRHFSA-N
XLogP4.91
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.55
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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
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
2-[(1S)-5-[3-[[2-(4-acetylphenyl)-5-methylpyrimidin-4-yl]methylamino]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid
CID 67019072
2-[(1S)-5-[3-[[2-(4-tert-butylphenyl)-5-methylpyrimidin-4-yl]-methylamino]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid
CID 10390756
2-[(1S)-5-[3-[[5-fluoro-2-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-methylamino]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid
CID 68518291
2-[(1S)-5-[3-[[5-methyl-2-(3-methylphenyl)pyrimidin-4-yl]amino]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid
CID 67019096
2-[(1S)-5-[3-[[2-chloro-5-(4-ethylphenyl)pyrimidin-4-yl]-methylamino]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid
CID 87238230
2-[(1S)-5-[3-[[2,5-bis(4-methoxyphenyl)pyrimidin-4-yl]-methylamino]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid
CID 59300459
2-[(1S)-5-[3-[1-(5-methyl-2-thiophen-3-ylpyrimidin-4-yl)propylamino]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid
CID 67019039
2-[(1S)-5-[3-[4-(4-ethyl-1,3-oxazol-2-yl)phenoxy]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid
CID 67018951
[(1S)-5-[3-[[5-cyano-3-fluoro-6-(4-methoxyphenyl)-2-pyridinyl]methylamino]propoxy]-2,3-dihydro-1H-inden-1-yl] butanoate
CID 91073451
2-[(1S)-5-[2-[5-methyl-2-[(4-phenylbenzoyl)amino]-1,3-thiazol-4-yl]ethoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid
CID 142856220

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-5-[3-[[2-(4-ethylphenyl)-5-fluoropyrimidin-4-yl]methylamino]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid?
The IUPAC name of 2-[(1S)-5-[3-[[2-(4-ethylphenyl)-5-fluoropyrimidin-4-yl]methylamino]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid (CID 67019081) is 2-[(1S)-5-[3-[[2-(4-ethylphenyl)-5-fluoropyrimidin-4-yl]methylamino]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid.
What is the SMILES notation for 2-[(1S)-5-[3-[[2-(4-ethylphenyl)-5-fluoropyrimidin-4-yl]methylamino]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid?
The canonical SMILES for 2-[(1S)-5-[3-[[2-(4-ethylphenyl)-5-fluoropyrimidin-4-yl]methylamino]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid is CCc1ccc(-c2ncc(F)c(CNCCCOc3ccc4c(c3)CC[C@H]4CC(=O)O)n2)cc1.
What is the InChIKey of 2-[(1S)-5-[3-[[2-(4-ethylphenyl)-5-fluoropyrimidin-4-yl]methylamino]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid?
The InChIKey is NPJUSXOGHSDMGN-NRFANRHFSA-N. The full InChI is InChI=1S/C27H30FN3O3/c1-2-18-4-6-19(7-5-18)27-30-16-24(28)25(31-27)17-29-12-3-13-34-22-10-11-23-20(14-22)8-9-21(23)15-26(32)33/h4-7,10-11,14,16,21,29H,2-3,8-9,12-13,15,17H2,1H3,(H,32,33)/t21-/m0/s1.
What are the key properties of 2-[(1S)-5-[3-[[2-(4-ethylphenyl)-5-fluoropyrimidin-4-yl]methylamino]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid?
2-[(1S)-5-[3-[[2-(4-ethylphenyl)-5-fluoropyrimidin-4-yl]methylamino]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid has a molecular weight of 463.55 g/mol, XLogP of 4.91, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-5-[3-[[2-(4-ethylphenyl)-5-fluoropyrimidin-4-yl]methylamino]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid is sourced from PubChem (CID 67019081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).