N-[4-fluoro-3-(trifluoromethyl)phenyl]-5-[6-[(1H-imidazol-2-ylmethylamino)methyl]pyrimidin-4-yl]oxyindole-1-carboxamide

C25H19F4N7O2 — CID 59394592

IUPACN-[4-fluoro-3-(trifluoromethyl)phenyl]-5-[6-[(1H-imidazol-2-ylmethylamino)methyl]pyrimidin-4-yl]oxyindole-1-carboxamide
SMILESO=C(Nc1ccc(F)c(C(F)(F)F)c1)n1ccc2cc(Oc3cc(CNCc4ncc[nH]4)ncn3)ccc21
InChIInChI=1S/C25H19F4N7O2/c26-20-3-1-16(10-19(20)25(27,28)29)35-24(37)36-8-5-15-9-18(2-4-21(15)36)38-23-11-17(33-14-34-23)12-30-13-22-31-6-7-32-22/h1-11,14,30H,12-13H2,(H,31,32)(H,35,37)
InChIKeyFODHWJUTSPSBGH-UHFFFAOYSA-N
MW525.47 g/mol
LogP5.47
Rot. Bonds7

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

N-[4-fluoro-3-(trifluoromethyl)phenyl]-5-[6-[(1H-imidazol-2-ylmethylamino)methyl]pyrimidin-4-yl]oxyindole-1-carboxamide (PubChem CID 59394592) has the molecular formula C25H19F4N7O2 and a molecular weight of 525.47 g/mol. Its IUPAC name is N-[4-fluoro-3-(trifluoromethyl)phenyl]-5-[6-[(1H-imidazol-2-ylmethylamino)methyl]pyrimidin-4-yl]oxyindole-1-carboxamide.

Molecular Properties

Compound NameN-[4-fluoro-3-(trifluoromethyl)phenyl]-5-[6-[(1H-imidazol-2-ylmethylamino)methyl]pyrimidin-4-yl]oxyindole-1-carboxamide
PubChem CID59394592
Molecular FormulaC25H19F4N7O2
Molecular Weight525.47 g/mol
Exact Mass525.15
IUPAC NameN-[4-fluoro-3-(trifluoromethyl)phenyl]-5-[6-[(1H-imidazol-2-ylmethylamino)methyl]pyrimidin-4-yl]oxyindole-1-carboxamide
SMILESO=C(Nc1ccc(F)c(C(F)(F)F)c1)n1ccc2cc(Oc3cc(CNCc4ncc[nH]4)ncn3)ccc21
InChIInChI=1S/C25H19F4N7O2/c26-20-3-1-16(10-19(20)25(27,28)29)35-24(37)36-8-5-15-9-18(2-4-21(15)36)38-23-11-17(33-14-34-23)12-30-13-22-31-6-7-32-22/h1-11,14,30H,12-13H2,(H,31,32)(H,35,37)
InChIKeyFODHWJUTSPSBGH-UHFFFAOYSA-N
XLogP5.47
TPSA109.75 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.47
LogP ≤ 55.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-fluoro-3-(trifluoromethyl)phenyl]-5-[6-[(1H-imidazol-2-ylmethylamino)methyl]pyrimidin-4-yl]oxyindole-1-carboxamide?
The IUPAC name of N-[4-fluoro-3-(trifluoromethyl)phenyl]-5-[6-[(1H-imidazol-2-ylmethylamino)methyl]pyrimidin-4-yl]oxyindole-1-carboxamide (CID 59394592) is N-[4-fluoro-3-(trifluoromethyl)phenyl]-5-[6-[(1H-imidazol-2-ylmethylamino)methyl]pyrimidin-4-yl]oxyindole-1-carboxamide.
What is the SMILES notation for N-[4-fluoro-3-(trifluoromethyl)phenyl]-5-[6-[(1H-imidazol-2-ylmethylamino)methyl]pyrimidin-4-yl]oxyindole-1-carboxamide?
The canonical SMILES for N-[4-fluoro-3-(trifluoromethyl)phenyl]-5-[6-[(1H-imidazol-2-ylmethylamino)methyl]pyrimidin-4-yl]oxyindole-1-carboxamide is O=C(Nc1ccc(F)c(C(F)(F)F)c1)n1ccc2cc(Oc3cc(CNCc4ncc[nH]4)ncn3)ccc21.
What is the InChIKey of N-[4-fluoro-3-(trifluoromethyl)phenyl]-5-[6-[(1H-imidazol-2-ylmethylamino)methyl]pyrimidin-4-yl]oxyindole-1-carboxamide?
The InChIKey is FODHWJUTSPSBGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F4N7O2/c26-20-3-1-16(10-19(20)25(27,28)29)35-24(37)36-8-5-15-9-18(2-4-21(15)36)38-23-11-17(33-14-34-23)12-30-13-22-31-6-7-32-22/h1-11,14,30H,12-13H2,(H,31,32)(H,35,37).
What are the key properties of N-[4-fluoro-3-(trifluoromethyl)phenyl]-5-[6-[(1H-imidazol-2-ylmethylamino)methyl]pyrimidin-4-yl]oxyindole-1-carboxamide?
N-[4-fluoro-3-(trifluoromethyl)phenyl]-5-[6-[(1H-imidazol-2-ylmethylamino)methyl]pyrimidin-4-yl]oxyindole-1-carboxamide has a molecular weight of 525.47 g/mol, XLogP of 5.47, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-fluoro-3-(trifluoromethyl)phenyl]-5-[6-[(1H-imidazol-2-ylmethylamino)methyl]pyrimidin-4-yl]oxyindole-1-carboxamide is sourced from PubChem (CID 59394592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).