N-[2-fluoro-3-(trifluoromethyl)phenyl]-5-[6-(methylaminomethyl)pyrimidin-4-yl]oxyindole-1-carboxamide

C22H17F4N5O2 — CID 59394627

IUPACN-[2-fluoro-3-(trifluoromethyl)phenyl]-5-[6-(methylaminomethyl)pyrimidin-4-yl]oxyindole-1-carboxamide
SMILESCNCc1cc(Oc2ccc3c(ccn3C(=O)Nc3cccc(C(F)(F)F)c3F)c2)ncn1
InChIInChI=1S/C22H17F4N5O2/c1-27-11-14-10-19(29-12-28-14)33-15-5-6-18-13(9-15)7-8-31(18)21(32)30-17-4-2-3-16(20(17)23)22(24,25)26/h2-10,12,27H,11H2,1H3,(H,30,32)
InChIKeyPGHNRLMKTNYWMX-UHFFFAOYSA-N
MW459.40 g/mol
LogP5.18
Rot. Bonds5

About N-[2-fluoro-3-(trifluoromethyl)phenyl]-5-[6-(methylaminomethyl)pyrimidin-4-yl]oxyindole-1-carboxamide

N-[2-fluoro-3-(trifluoromethyl)phenyl]-5-[6-(methylaminomethyl)pyrimidin-4-yl]oxyindole-1-carboxamide (PubChem CID 59394627) has the molecular formula C22H17F4N5O2 and a molecular weight of 459.40 g/mol. Its IUPAC name is N-[2-fluoro-3-(trifluoromethyl)phenyl]-5-[6-(methylaminomethyl)pyrimidin-4-yl]oxyindole-1-carboxamide.

Molecular Properties

Compound NameN-[2-fluoro-3-(trifluoromethyl)phenyl]-5-[6-(methylaminomethyl)pyrimidin-4-yl]oxyindole-1-carboxamide
PubChem CID59394627
Molecular FormulaC22H17F4N5O2
Molecular Weight459.40 g/mol
Exact Mass459.13
IUPAC NameN-[2-fluoro-3-(trifluoromethyl)phenyl]-5-[6-(methylaminomethyl)pyrimidin-4-yl]oxyindole-1-carboxamide
SMILESCNCc1cc(Oc2ccc3c(ccn3C(=O)Nc3cccc(C(F)(F)F)c3F)c2)ncn1
InChIInChI=1S/C22H17F4N5O2/c1-27-11-14-10-19(29-12-28-14)33-15-5-6-18-13(9-15)7-8-31(18)21(32)30-17-4-2-3-16(20(17)23)22(24,25)26/h2-10,12,27H,11H2,1H3,(H,30,32)
InChIKeyPGHNRLMKTNYWMX-UHFFFAOYSA-N
XLogP5.18
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.40
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-fluoro-3-(trifluoromethyl)phenyl]-5-[6-(hydroxymethyl)pyrimidin-4-yl]oxyindole-1-carboxamide
CID 59394756
N-[4-fluoro-3-(trifluoromethyl)phenyl]-5-[6-(methylaminomethyl)pyrimidin-4-yl]oxyindole-1-carboxamide
CID 46224242
N-(1-tert-butylpyrazol-3-yl)-5-[6-(methylaminomethyl)pyrimidin-4-yl]oxyindole-1-carboxamide
CID 59394167
5-(5,7-dihydrothieno[3,4-d]pyrimidin-4-yloxy)-N-[2-fluoro-3-(trifluoromethyl)phenyl]indole-1-carboxamide
CID 59394461
5-[6-(methylaminomethyl)pyrimidin-4-yl]oxy-N-[1-methyl-5-[1-(trifluoromethyl)cyclopropyl]pyrazol-3-yl]indole-1-carboxamide
CID 59394079
N-[4-fluoro-3-(trifluoromethyl)phenyl]-5-[6-[(2-methoxyethylamino)methyl]pyrimidin-4-yl]oxyindole-1-carboxamide
CID 59394595
5-[6-(methylaminomethyl)pyrimidin-4-yl]oxy-N-(5-methyl-1-propan-2-ylpyrazol-3-yl)indole-1-carboxamide
CID 59394126
N-[2-fluoro-5-(trifluoromethyl)phenyl]-5-[6-(methylsulfanyloxymethyl)pyrimidin-4-yl]oxyindole-1-carboxamide
CID 129044998
4-[1-[[2-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]indol-5-yl]oxy-N,2-dimethyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide
CID 71149250
5-[6-[(2-methylsulfonylethylamino)methyl]pyrimidin-4-yl]oxy-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide
CID 59394221
5-[6-(pyrrolidin-1-ylmethyl)pyrimidin-4-yl]oxy-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide
CID 59394305
5-[6-[[amino-[(Z)-1-aminoethylideneamino]amino]methyl]pyrimidin-4-yl]oxy-N-[4-fluoro-3-(trifluoromethyl)phenyl]indole-1-carboxamide
CID 129044859

Frequently Asked Questions

What is the IUPAC name of N-[2-fluoro-3-(trifluoromethyl)phenyl]-5-[6-(methylaminomethyl)pyrimidin-4-yl]oxyindole-1-carboxamide?
The IUPAC name of N-[2-fluoro-3-(trifluoromethyl)phenyl]-5-[6-(methylaminomethyl)pyrimidin-4-yl]oxyindole-1-carboxamide (CID 59394627) is N-[2-fluoro-3-(trifluoromethyl)phenyl]-5-[6-(methylaminomethyl)pyrimidin-4-yl]oxyindole-1-carboxamide.
What is the SMILES notation for N-[2-fluoro-3-(trifluoromethyl)phenyl]-5-[6-(methylaminomethyl)pyrimidin-4-yl]oxyindole-1-carboxamide?
The canonical SMILES for N-[2-fluoro-3-(trifluoromethyl)phenyl]-5-[6-(methylaminomethyl)pyrimidin-4-yl]oxyindole-1-carboxamide is CNCc1cc(Oc2ccc3c(ccn3C(=O)Nc3cccc(C(F)(F)F)c3F)c2)ncn1.
What is the InChIKey of N-[2-fluoro-3-(trifluoromethyl)phenyl]-5-[6-(methylaminomethyl)pyrimidin-4-yl]oxyindole-1-carboxamide?
The InChIKey is PGHNRLMKTNYWMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F4N5O2/c1-27-11-14-10-19(29-12-28-14)33-15-5-6-18-13(9-15)7-8-31(18)21(32)30-17-4-2-3-16(20(17)23)22(24,25)26/h2-10,12,27H,11H2,1H3,(H,30,32).
What are the key properties of N-[2-fluoro-3-(trifluoromethyl)phenyl]-5-[6-(methylaminomethyl)pyrimidin-4-yl]oxyindole-1-carboxamide?
N-[2-fluoro-3-(trifluoromethyl)phenyl]-5-[6-(methylaminomethyl)pyrimidin-4-yl]oxyindole-1-carboxamide has a molecular weight of 459.40 g/mol, XLogP of 5.18, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-fluoro-3-(trifluoromethyl)phenyl]-5-[6-(methylaminomethyl)pyrimidin-4-yl]oxyindole-1-carboxamide is sourced from PubChem (CID 59394627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).