2-[5-[3-[[2,4-bis(trifluoromethyl)phenyl]methyl-(5-ethylpyrimidin-2-yl)amino]propoxy]-1-methyl-2,3-dihydroindol-3-yl]acetic acid

C29H30F6N4O3 — CID 89335908

IUPAC2-[5-[3-[[2,4-bis(trifluoromethyl)phenyl]methyl-(5-ethylpyrimidin-2-yl)amino]propoxy]-1-methyl-2,3-dihydroindol-3-yl]acetic acid
SMILESCCc1cnc(N(CCCOc2ccc3c(c2)C(CC(=O)O)CN3C)Cc2ccc(C(F)(F)F)cc2C(F)(F)F)nc1
InChIInChI=1S/C29H30F6N4O3/c1-3-18-14-36-27(37-15-18)39(17-19-5-6-21(28(30,31)32)12-24(19)29(33,34)35)9-4-10-42-22-7-8-25-23(13-22)20(11-26(40)41)16-38(25)2/h5-8,12-15,20H,3-4,9-11,16-17H2,1-2H3,(H,40,41)
InChIKeyPBNBUWMIBDSRNW-UHFFFAOYSA-N
MW596.57 g/mol
LogP6.56
Rot. Bonds11

About 2-[5-[3-[[2,4-bis(trifluoromethyl)phenyl]methyl-(5-ethylpyrimidin-2-yl)amino]propoxy]-1-methyl-2,3-dihydroindol-3-yl]acetic acid

2-[5-[3-[[2,4-bis(trifluoromethyl)phenyl]methyl-(5-ethylpyrimidin-2-yl)amino]propoxy]-1-methyl-2,3-dihydroindol-3-yl]acetic acid (PubChem CID 89335908) has the molecular formula C29H30F6N4O3 and a molecular weight of 596.57 g/mol. Its IUPAC name is 2-[5-[3-[[2,4-bis(trifluoromethyl)phenyl]methyl-(5-ethylpyrimidin-2-yl)amino]propoxy]-1-methyl-2,3-dihydroindol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[3-[[2,4-bis(trifluoromethyl)phenyl]methyl-(5-ethylpyrimidin-2-yl)amino]propoxy]-1-methyl-2,3-dihydroindol-3-yl]acetic acid
PubChem CID89335908
Molecular FormulaC29H30F6N4O3
Molecular Weight596.57 g/mol
Exact Mass596.22
IUPAC Name2-[5-[3-[[2,4-bis(trifluoromethyl)phenyl]methyl-(5-ethylpyrimidin-2-yl)amino]propoxy]-1-methyl-2,3-dihydroindol-3-yl]acetic acid
SMILESCCc1cnc(N(CCCOc2ccc3c(c2)C(CC(=O)O)CN3C)Cc2ccc(C(F)(F)F)cc2C(F)(F)F)nc1
InChIInChI=1S/C29H30F6N4O3/c1-3-18-14-36-27(37-15-18)39(17-19-5-6-21(28(30,31)32)12-24(19)29(33,34)35)9-4-10-42-22-7-8-25-23(13-22)20(11-26(40)41)16-38(25)2/h5-8,12-15,20H,3-4,9-11,16-17H2,1-2H3,(H,40,41)
InChIKeyPBNBUWMIBDSRNW-UHFFFAOYSA-N
XLogP6.56
TPSA78.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.57
LogP ≤ 56.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[3-[[2,4-bis(trifluoromethyl)phenyl]methyl-(5-ethylpyrimidin-2-yl)amino]propoxy]-1-methyl-2,3-dihydroindol-3-yl]acetic acid?
The IUPAC name of 2-[5-[3-[[2,4-bis(trifluoromethyl)phenyl]methyl-(5-ethylpyrimidin-2-yl)amino]propoxy]-1-methyl-2,3-dihydroindol-3-yl]acetic acid (CID 89335908) is 2-[5-[3-[[2,4-bis(trifluoromethyl)phenyl]methyl-(5-ethylpyrimidin-2-yl)amino]propoxy]-1-methyl-2,3-dihydroindol-3-yl]acetic acid.
What is the SMILES notation for 2-[5-[3-[[2,4-bis(trifluoromethyl)phenyl]methyl-(5-ethylpyrimidin-2-yl)amino]propoxy]-1-methyl-2,3-dihydroindol-3-yl]acetic acid?
The canonical SMILES for 2-[5-[3-[[2,4-bis(trifluoromethyl)phenyl]methyl-(5-ethylpyrimidin-2-yl)amino]propoxy]-1-methyl-2,3-dihydroindol-3-yl]acetic acid is CCc1cnc(N(CCCOc2ccc3c(c2)C(CC(=O)O)CN3C)Cc2ccc(C(F)(F)F)cc2C(F)(F)F)nc1.
What is the InChIKey of 2-[5-[3-[[2,4-bis(trifluoromethyl)phenyl]methyl-(5-ethylpyrimidin-2-yl)amino]propoxy]-1-methyl-2,3-dihydroindol-3-yl]acetic acid?
The InChIKey is PBNBUWMIBDSRNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F6N4O3/c1-3-18-14-36-27(37-15-18)39(17-19-5-6-21(28(30,31)32)12-24(19)29(33,34)35)9-4-10-42-22-7-8-25-23(13-22)20(11-26(40)41)16-38(25)2/h5-8,12-15,20H,3-4,9-11,16-17H2,1-2H3,(H,40,41).
What are the key properties of 2-[5-[3-[[2,4-bis(trifluoromethyl)phenyl]methyl-(5-ethylpyrimidin-2-yl)amino]propoxy]-1-methyl-2,3-dihydroindol-3-yl]acetic acid?
2-[5-[3-[[2,4-bis(trifluoromethyl)phenyl]methyl-(5-ethylpyrimidin-2-yl)amino]propoxy]-1-methyl-2,3-dihydroindol-3-yl]acetic acid has a molecular weight of 596.57 g/mol, XLogP of 6.56, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[3-[[2,4-bis(trifluoromethyl)phenyl]methyl-(5-ethylpyrimidin-2-yl)amino]propoxy]-1-methyl-2,3-dihydroindol-3-yl]acetic acid is sourced from PubChem (CID 89335908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).