N-[(1-methylindol-3-yl)methyl]-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyrimidin-2-amine

C17H13F3N6O — CID 71550951

IUPACN-[(1-methylindol-3-yl)methyl]-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyrimidin-2-amine
SMILESCn1cc(CNc2ncc(-c3noc(C(F)(F)F)n3)cn2)c2ccccc21
InChIInChI=1S/C17H13F3N6O/c1-26-9-11(12-4-2-3-5-13(12)26)8-23-16-21-6-10(7-22-16)14-24-15(27-25-14)17(18,19)20/h2-7,9H,8H2,1H3,(H,21,22,23)
InChIKeyGMMLLASZXFCBHM-UHFFFAOYSA-N
MW374.33 g/mol
LogP3.65
Rot. Bonds4

About N-[(1-methylindol-3-yl)methyl]-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyrimidin-2-amine

N-[(1-methylindol-3-yl)methyl]-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyrimidin-2-amine (PubChem CID 71550951) has the molecular formula C17H13F3N6O and a molecular weight of 374.33 g/mol. Its IUPAC name is N-[(1-methylindol-3-yl)methyl]-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyrimidin-2-amine.

Molecular Properties

Compound NameN-[(1-methylindol-3-yl)methyl]-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyrimidin-2-amine
PubChem CID71550951
Molecular FormulaC17H13F3N6O
Molecular Weight374.33 g/mol
Exact Mass374.11
IUPAC NameN-[(1-methylindol-3-yl)methyl]-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyrimidin-2-amine
SMILESCn1cc(CNc2ncc(-c3noc(C(F)(F)F)n3)cn2)c2ccccc21
InChIInChI=1S/C17H13F3N6O/c1-26-9-11(12-4-2-3-5-13(12)26)8-23-16-21-6-10(7-22-16)14-24-15(27-25-14)17(18,19)20/h2-7,9H,8H2,1H3,(H,21,22,23)
InChIKeyGMMLLASZXFCBHM-UHFFFAOYSA-N
XLogP3.65
TPSA81.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.33
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(1-methylindol-3-yl)methyl]-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyrimidin-2-amine?
The IUPAC name of N-[(1-methylindol-3-yl)methyl]-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyrimidin-2-amine (CID 71550951) is N-[(1-methylindol-3-yl)methyl]-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyrimidin-2-amine.
What is the SMILES notation for N-[(1-methylindol-3-yl)methyl]-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyrimidin-2-amine?
The canonical SMILES for N-[(1-methylindol-3-yl)methyl]-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyrimidin-2-amine is Cn1cc(CNc2ncc(-c3noc(C(F)(F)F)n3)cn2)c2ccccc21.
What is the InChIKey of N-[(1-methylindol-3-yl)methyl]-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyrimidin-2-amine?
The InChIKey is GMMLLASZXFCBHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3N6O/c1-26-9-11(12-4-2-3-5-13(12)26)8-23-16-21-6-10(7-22-16)14-24-15(27-25-14)17(18,19)20/h2-7,9H,8H2,1H3,(H,21,22,23).
What are the key properties of N-[(1-methylindol-3-yl)methyl]-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyrimidin-2-amine?
N-[(1-methylindol-3-yl)methyl]-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyrimidin-2-amine has a molecular weight of 374.33 g/mol, XLogP of 3.65, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-methylindol-3-yl)methyl]-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyrimidin-2-amine is sourced from PubChem (CID 71550951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).