5-[6-(propan-2-yloxymethyl)pyrimidin-4-yl]oxy-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide

C24H21F3N4O3 — CID 59394038

IUPAC5-[6-(propan-2-yloxymethyl)pyrimidin-4-yl]oxy-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide
SMILESCC(C)OCc1cc(Oc2ccc3c(ccn3C(=O)Nc3cccc(C(F)(F)F)c3)c2)ncn1
InChIInChI=1S/C24H21F3N4O3/c1-15(2)33-13-19-12-22(29-14-28-19)34-20-6-7-21-16(10-20)8-9-31(21)23(32)30-18-5-3-4-17(11-18)24(25,26)27/h3-12,14-15H,13H2,1-2H3,(H,30,32)
InChIKeyFLTJZSRSSULBFO-UHFFFAOYSA-N
MW470.45 g/mol
LogP6.25
Rot. Bonds6

About 5-[6-(propan-2-yloxymethyl)pyrimidin-4-yl]oxy-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide

5-[6-(propan-2-yloxymethyl)pyrimidin-4-yl]oxy-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide (PubChem CID 59394038) has the molecular formula C24H21F3N4O3 and a molecular weight of 470.45 g/mol. Its IUPAC name is 5-[6-(propan-2-yloxymethyl)pyrimidin-4-yl]oxy-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide.

Molecular Properties

Compound Name5-[6-(propan-2-yloxymethyl)pyrimidin-4-yl]oxy-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide
PubChem CID59394038
Molecular FormulaC24H21F3N4O3
Molecular Weight470.45 g/mol
Exact Mass470.16
IUPAC Name5-[6-(propan-2-yloxymethyl)pyrimidin-4-yl]oxy-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide
SMILESCC(C)OCc1cc(Oc2ccc3c(ccn3C(=O)Nc3cccc(C(F)(F)F)c3)c2)ncn1
InChIInChI=1S/C24H21F3N4O3/c1-15(2)33-13-19-12-22(29-14-28-19)34-20-6-7-21-16(10-20)8-9-31(21)23(32)30-18-5-3-4-17(11-18)24(25,26)27/h3-12,14-15H,13H2,1-2H3,(H,30,32)
InChIKeyFLTJZSRSSULBFO-UHFFFAOYSA-N
XLogP6.25
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.45
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[6-(propan-2-yloxymethyl)pyrimidin-4-yl]oxy-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide?
The IUPAC name of 5-[6-(propan-2-yloxymethyl)pyrimidin-4-yl]oxy-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide (CID 59394038) is 5-[6-(propan-2-yloxymethyl)pyrimidin-4-yl]oxy-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide.
What is the SMILES notation for 5-[6-(propan-2-yloxymethyl)pyrimidin-4-yl]oxy-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide?
The canonical SMILES for 5-[6-(propan-2-yloxymethyl)pyrimidin-4-yl]oxy-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide is CC(C)OCc1cc(Oc2ccc3c(ccn3C(=O)Nc3cccc(C(F)(F)F)c3)c2)ncn1.
What is the InChIKey of 5-[6-(propan-2-yloxymethyl)pyrimidin-4-yl]oxy-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide?
The InChIKey is FLTJZSRSSULBFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3N4O3/c1-15(2)33-13-19-12-22(29-14-28-19)34-20-6-7-21-16(10-20)8-9-31(21)23(32)30-18-5-3-4-17(11-18)24(25,26)27/h3-12,14-15H,13H2,1-2H3,(H,30,32).
What are the key properties of 5-[6-(propan-2-yloxymethyl)pyrimidin-4-yl]oxy-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide?
5-[6-(propan-2-yloxymethyl)pyrimidin-4-yl]oxy-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide has a molecular weight of 470.45 g/mol, XLogP of 6.25, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-(propan-2-yloxymethyl)pyrimidin-4-yl]oxy-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide is sourced from PubChem (CID 59394038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).