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

C22H18F3N5O2 — CID 59394184

IUPAC5-[6-(methylaminomethyl)pyrimidin-4-yl]oxy-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide
SMILESCNCc1cc(Oc2ccc3c(ccn3C(=O)Nc3cccc(C(F)(F)F)c3)c2)ncn1
InChIInChI=1S/C22H18F3N5O2/c1-26-12-17-11-20(28-13-27-17)32-18-5-6-19-14(9-18)7-8-30(19)21(31)29-16-4-2-3-15(10-16)22(23,24)25/h2-11,13,26H,12H2,1H3,(H,29,31)
InChIKeyLKIVAEYQGVYZTP-UHFFFAOYSA-N
MW441.41 g/mol
LogP5.04
Rot. Bonds5

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

5-[6-(methylaminomethyl)pyrimidin-4-yl]oxy-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide (PubChem CID 59394184) has the molecular formula C22H18F3N5O2 and a molecular weight of 441.41 g/mol. Its IUPAC name is 5-[6-(methylaminomethyl)pyrimidin-4-yl]oxy-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide.

Molecular Properties

Compound Name5-[6-(methylaminomethyl)pyrimidin-4-yl]oxy-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide
PubChem CID59394184
Molecular FormulaC22H18F3N5O2
Molecular Weight441.41 g/mol
Exact Mass441.14
IUPAC Name5-[6-(methylaminomethyl)pyrimidin-4-yl]oxy-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide
SMILESCNCc1cc(Oc2ccc3c(ccn3C(=O)Nc3cccc(C(F)(F)F)c3)c2)ncn1
InChIInChI=1S/C22H18F3N5O2/c1-26-12-17-11-20(28-13-27-17)32-18-5-6-19-14(9-18)7-8-30(19)21(31)29-16-4-2-3-15(10-16)22(23,24)25/h2-11,13,26H,12H2,1H3,(H,29,31)
InChIKeyLKIVAEYQGVYZTP-UHFFFAOYSA-N
XLogP5.04
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.41
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[6-(methylaminomethyl)pyrimidin-4-yl]oxy-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide?
The IUPAC name of 5-[6-(methylaminomethyl)pyrimidin-4-yl]oxy-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide (CID 59394184) is 5-[6-(methylaminomethyl)pyrimidin-4-yl]oxy-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide.
What is the SMILES notation for 5-[6-(methylaminomethyl)pyrimidin-4-yl]oxy-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide?
The canonical SMILES for 5-[6-(methylaminomethyl)pyrimidin-4-yl]oxy-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide is CNCc1cc(Oc2ccc3c(ccn3C(=O)Nc3cccc(C(F)(F)F)c3)c2)ncn1.
What is the InChIKey of 5-[6-(methylaminomethyl)pyrimidin-4-yl]oxy-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide?
The InChIKey is LKIVAEYQGVYZTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N5O2/c1-26-12-17-11-20(28-13-27-17)32-18-5-6-19-14(9-18)7-8-30(19)21(31)29-16-4-2-3-15(10-16)22(23,24)25/h2-11,13,26H,12H2,1H3,(H,29,31).
What are the key properties of 5-[6-(methylaminomethyl)pyrimidin-4-yl]oxy-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide?
5-[6-(methylaminomethyl)pyrimidin-4-yl]oxy-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide has a molecular weight of 441.41 g/mol, XLogP of 5.04, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-(methylaminomethyl)pyrimidin-4-yl]oxy-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide is sourced from PubChem (CID 59394184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).