N-[6-(1H-imidazol-5-yl)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1H-indazol-3-amine

C21H14F3N7 — CID 20626493

IUPACN-[6-(1H-imidazol-5-yl)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1H-indazol-3-amine
SMILESFC(F)(F)c1ccccc1-c1nc(Nc2n[nH]c3ccccc23)cc(-c2cnc[nH]2)n1
InChIInChI=1S/C21H14F3N7/c22-21(23,24)14-7-3-1-5-12(14)19-27-16(17-10-25-11-26-17)9-18(28-19)29-20-13-6-2-4-8-15(13)30-31-20/h1-11H,(H,25,26)(H2,27,28,29,30,31)
InChIKeyYXEFHXXFSJPBNE-UHFFFAOYSA-N
MW421.39 g/mol
LogP5.17
Rot. Bonds4

About N-[6-(1H-imidazol-5-yl)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1H-indazol-3-amine

N-[6-(1H-imidazol-5-yl)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1H-indazol-3-amine (PubChem CID 20626493) has the molecular formula C21H14F3N7 and a molecular weight of 421.39 g/mol. Its IUPAC name is N-[6-(1H-imidazol-5-yl)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1H-indazol-3-amine.

Molecular Properties

Compound NameN-[6-(1H-imidazol-5-yl)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1H-indazol-3-amine
PubChem CID20626493
Molecular FormulaC21H14F3N7
Molecular Weight421.39 g/mol
Exact Mass421.13
IUPAC NameN-[6-(1H-imidazol-5-yl)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1H-indazol-3-amine
SMILESFC(F)(F)c1ccccc1-c1nc(Nc2n[nH]c3ccccc23)cc(-c2cnc[nH]2)n1
InChIInChI=1S/C21H14F3N7/c22-21(23,24)14-7-3-1-5-12(14)19-27-16(17-10-25-11-26-17)9-18(28-19)29-20-13-6-2-4-8-15(13)30-31-20/h1-11H,(H,25,26)(H2,27,28,29,30,31)
InChIKeyYXEFHXXFSJPBNE-UHFFFAOYSA-N
XLogP5.17
TPSA95.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.39
LogP ≤ 55.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[6-(1H-imidazol-5-yl)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1H-indazol-3-amine?
The IUPAC name of N-[6-(1H-imidazol-5-yl)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1H-indazol-3-amine (CID 20626493) is N-[6-(1H-imidazol-5-yl)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1H-indazol-3-amine.
What is the SMILES notation for N-[6-(1H-imidazol-5-yl)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1H-indazol-3-amine?
The canonical SMILES for N-[6-(1H-imidazol-5-yl)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1H-indazol-3-amine is FC(F)(F)c1ccccc1-c1nc(Nc2n[nH]c3ccccc23)cc(-c2cnc[nH]2)n1.
What is the InChIKey of N-[6-(1H-imidazol-5-yl)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1H-indazol-3-amine?
The InChIKey is YXEFHXXFSJPBNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F3N7/c22-21(23,24)14-7-3-1-5-12(14)19-27-16(17-10-25-11-26-17)9-18(28-19)29-20-13-6-2-4-8-15(13)30-31-20/h1-11H,(H,25,26)(H2,27,28,29,30,31).
What are the key properties of N-[6-(1H-imidazol-5-yl)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1H-indazol-3-amine?
N-[6-(1H-imidazol-5-yl)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1H-indazol-3-amine has a molecular weight of 421.39 g/mol, XLogP of 5.17, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(1H-imidazol-5-yl)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1H-indazol-3-amine is sourced from PubChem (CID 20626493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).