4-fluoro-2-methyl-5-[6-(phenylmethoxymethyl)pyrimidin-4-yl]oxy-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide

C29H22F4N4O3 — CID 46224263

IUPAC4-fluoro-2-methyl-5-[6-(phenylmethoxymethyl)pyrimidin-4-yl]oxy-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide
SMILESCc1cc2c(F)c(Oc3cc(COCc4ccccc4)ncn3)ccc2n1C(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C29H22F4N4O3/c1-18-12-23-24(37(18)28(38)36-21-9-5-8-20(13-21)29(31,32)33)10-11-25(27(23)30)40-26-14-22(34-17-35-26)16-39-15-19-6-3-2-4-7-19/h2-14,17H,15-16H2,1H3,(H,36,38)
InChIKeyUBZPDLLQJNGPID-UHFFFAOYSA-N
MW550.51 g/mol
LogP7.49
Rot. Bonds7

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

4-fluoro-2-methyl-5-[6-(phenylmethoxymethyl)pyrimidin-4-yl]oxy-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide (PubChem CID 46224263) has the molecular formula C29H22F4N4O3 and a molecular weight of 550.51 g/mol. Its IUPAC name is 4-fluoro-2-methyl-5-[6-(phenylmethoxymethyl)pyrimidin-4-yl]oxy-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide.

Molecular Properties

Compound Name4-fluoro-2-methyl-5-[6-(phenylmethoxymethyl)pyrimidin-4-yl]oxy-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide
PubChem CID46224263
Molecular FormulaC29H22F4N4O3
Molecular Weight550.51 g/mol
Exact Mass550.16
IUPAC Name4-fluoro-2-methyl-5-[6-(phenylmethoxymethyl)pyrimidin-4-yl]oxy-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide
SMILESCc1cc2c(F)c(Oc3cc(COCc4ccccc4)ncn3)ccc2n1C(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C29H22F4N4O3/c1-18-12-23-24(37(18)28(38)36-21-9-5-8-20(13-21)29(31,32)33)10-11-25(27(23)30)40-26-14-22(34-17-35-26)16-39-15-19-6-3-2-4-7-19/h2-14,17H,15-16H2,1H3,(H,36,38)
InChIKeyUBZPDLLQJNGPID-UHFFFAOYSA-N
XLogP7.49
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.51
LogP ≤ 57.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-methyl-5-[6-(phenylmethoxymethyl)pyrimidin-4-yl]oxy-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide?
The IUPAC name of 4-fluoro-2-methyl-5-[6-(phenylmethoxymethyl)pyrimidin-4-yl]oxy-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide (CID 46224263) is 4-fluoro-2-methyl-5-[6-(phenylmethoxymethyl)pyrimidin-4-yl]oxy-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide.
What is the SMILES notation for 4-fluoro-2-methyl-5-[6-(phenylmethoxymethyl)pyrimidin-4-yl]oxy-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide?
The canonical SMILES for 4-fluoro-2-methyl-5-[6-(phenylmethoxymethyl)pyrimidin-4-yl]oxy-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide is Cc1cc2c(F)c(Oc3cc(COCc4ccccc4)ncn3)ccc2n1C(=O)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of 4-fluoro-2-methyl-5-[6-(phenylmethoxymethyl)pyrimidin-4-yl]oxy-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide?
The InChIKey is UBZPDLLQJNGPID-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22F4N4O3/c1-18-12-23-24(37(18)28(38)36-21-9-5-8-20(13-21)29(31,32)33)10-11-25(27(23)30)40-26-14-22(34-17-35-26)16-39-15-19-6-3-2-4-7-19/h2-14,17H,15-16H2,1H3,(H,36,38).
What are the key properties of 4-fluoro-2-methyl-5-[6-(phenylmethoxymethyl)pyrimidin-4-yl]oxy-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide?
4-fluoro-2-methyl-5-[6-(phenylmethoxymethyl)pyrimidin-4-yl]oxy-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide has a molecular weight of 550.51 g/mol, XLogP of 7.49, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-methyl-5-[6-(phenylmethoxymethyl)pyrimidin-4-yl]oxy-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide is sourced from PubChem (CID 46224263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).