N-[2-fluoro-5-(trifluoromethyl)phenyl]-5-[6-(methylsulfanyloxymethyl)pyrimidin-4-yl]oxyindole-1-carboxamide

C22H16F4N4O3S — CID 129044998

IUPACN-[2-fluoro-5-(trifluoromethyl)phenyl]-5-[6-(methylsulfanyloxymethyl)pyrimidin-4-yl]oxyindole-1-carboxamide
SMILESCSOCc1cc(Oc2ccc3c(ccn3C(=O)Nc3cc(C(F)(F)F)ccc3F)c2)ncn1
InChIInChI=1S/C22H16F4N4O3S/c1-34-32-11-15-10-20(28-12-27-15)33-16-3-5-19-13(8-16)6-7-30(19)21(31)29-18-9-14(22(24,25)26)2-4-17(18)23/h2-10,12H,11H2,1H3,(H,29,31)
InChIKeyKAUPKYDCEDUTSE-UHFFFAOYSA-N
MW492.45 g/mol
LogP6.26
Rot. Bonds6

About N-[2-fluoro-5-(trifluoromethyl)phenyl]-5-[6-(methylsulfanyloxymethyl)pyrimidin-4-yl]oxyindole-1-carboxamide

N-[2-fluoro-5-(trifluoromethyl)phenyl]-5-[6-(methylsulfanyloxymethyl)pyrimidin-4-yl]oxyindole-1-carboxamide (PubChem CID 129044998) has the molecular formula C22H16F4N4O3S and a molecular weight of 492.45 g/mol. Its IUPAC name is N-[2-fluoro-5-(trifluoromethyl)phenyl]-5-[6-(methylsulfanyloxymethyl)pyrimidin-4-yl]oxyindole-1-carboxamide.

Molecular Properties

Compound NameN-[2-fluoro-5-(trifluoromethyl)phenyl]-5-[6-(methylsulfanyloxymethyl)pyrimidin-4-yl]oxyindole-1-carboxamide
PubChem CID129044998
Molecular FormulaC22H16F4N4O3S
Molecular Weight492.45 g/mol
Exact Mass492.09
IUPAC NameN-[2-fluoro-5-(trifluoromethyl)phenyl]-5-[6-(methylsulfanyloxymethyl)pyrimidin-4-yl]oxyindole-1-carboxamide
SMILESCSOCc1cc(Oc2ccc3c(ccn3C(=O)Nc3cc(C(F)(F)F)ccc3F)c2)ncn1
InChIInChI=1S/C22H16F4N4O3S/c1-34-32-11-15-10-20(28-12-27-15)33-16-3-5-19-13(8-16)6-7-30(19)21(31)29-18-9-14(22(24,25)26)2-4-17(18)23/h2-10,12H,11H2,1H3,(H,29,31)
InChIKeyKAUPKYDCEDUTSE-UHFFFAOYSA-N
XLogP6.26
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.45
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

Surufatinib
CID 52920501
1-(2-fluoro-4-((5-methyl-5H-pyrrolo(3,2-d)pyrimidin-4-yl)oxy)phenyl)-3-(3-(trifluoromethyl)phenyl)urea
CID 15949613
5-[(1E)-(ethoxyimino)methyl]-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-4-amine
CID 16066844
5-[(1E)-(methoxyimino)methyl]-6-[(1-methyl-1H-indol-5-yl)oxy]pyrimidin-4-amine
CID 23646048
6-[(4-fluoro-1H-indol-5-yl)oxy]-5-[(1E)-(methoxyimino)methyl]pyrimidin-4-amine
CID 23646051
6-[(6-fluoro-1H-indol-5-yl)oxy]-5-[(1E)-(methoxyimino)methyl]pyrimidin-4-amine
CID 23646052
6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-[(1E)-(propoxyimino)methyl]pyrimidin-4-amine
CID 23646053
5-[(1E)-(butoxyimino)methyl]-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-4-amine
CID 23646054
6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-[(1E)-[(prop-2-en-1-yloxy)imino]methyl]pyrimidin-4-amine
CID 23646055
6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-[(1E)-[(prop-2-yn-1-yloxy)imino]methyl]pyrimidin-4-amine
CID 23646056
5-[(1E)-[(cyclohexylmethoxy)imino]methyl]-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-4-amine
CID 23646057
5-[(1E)-[(benzyloxy)imino]methyl]-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-4-amine
CID 23646058

Frequently Asked Questions

What is the IUPAC name of N-[2-fluoro-5-(trifluoromethyl)phenyl]-5-[6-(methylsulfanyloxymethyl)pyrimidin-4-yl]oxyindole-1-carboxamide?
The IUPAC name of N-[2-fluoro-5-(trifluoromethyl)phenyl]-5-[6-(methylsulfanyloxymethyl)pyrimidin-4-yl]oxyindole-1-carboxamide (CID 129044998) is N-[2-fluoro-5-(trifluoromethyl)phenyl]-5-[6-(methylsulfanyloxymethyl)pyrimidin-4-yl]oxyindole-1-carboxamide.
What is the SMILES notation for N-[2-fluoro-5-(trifluoromethyl)phenyl]-5-[6-(methylsulfanyloxymethyl)pyrimidin-4-yl]oxyindole-1-carboxamide?
The canonical SMILES for N-[2-fluoro-5-(trifluoromethyl)phenyl]-5-[6-(methylsulfanyloxymethyl)pyrimidin-4-yl]oxyindole-1-carboxamide is CSOCc1cc(Oc2ccc3c(ccn3C(=O)Nc3cc(C(F)(F)F)ccc3F)c2)ncn1.
What is the InChIKey of N-[2-fluoro-5-(trifluoromethyl)phenyl]-5-[6-(methylsulfanyloxymethyl)pyrimidin-4-yl]oxyindole-1-carboxamide?
The InChIKey is KAUPKYDCEDUTSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F4N4O3S/c1-34-32-11-15-10-20(28-12-27-15)33-16-3-5-19-13(8-16)6-7-30(19)21(31)29-18-9-14(22(24,25)26)2-4-17(18)23/h2-10,12H,11H2,1H3,(H,29,31).
What are the key properties of N-[2-fluoro-5-(trifluoromethyl)phenyl]-5-[6-(methylsulfanyloxymethyl)pyrimidin-4-yl]oxyindole-1-carboxamide?
N-[2-fluoro-5-(trifluoromethyl)phenyl]-5-[6-(methylsulfanyloxymethyl)pyrimidin-4-yl]oxyindole-1-carboxamide has a molecular weight of 492.45 g/mol, XLogP of 6.26, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-fluoro-5-(trifluoromethyl)phenyl]-5-[6-(methylsulfanyloxymethyl)pyrimidin-4-yl]oxyindole-1-carboxamide is sourced from PubChem (CID 129044998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).