5-methyl-6-[[3-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methyl]-[1,2,5]oxadiazolo[3,4-b]pyridin-7-amine

C18H18F3N5O — CID 139375958

IUPAC5-methyl-6-[[3-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methyl]-[1,2,5]oxadiazolo[3,4-b]pyridin-7-amine
SMILESCc1nc2nonc2c(N)c1CN1CCC(c2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C18H18F3N5O/c1-10-14(15(22)16-17(23-10)25-27-24-16)9-26-6-5-12(8-26)11-3-2-4-13(7-11)18(19,20)21/h2-4,7,12H,5-6,8-9,22H2,1H3
InChIKeyQRKLDYDSHWFWCQ-UHFFFAOYSA-N
MW377.37 g/mol
LogP3.52
Rot. Bonds3

About 5-methyl-6-[[3-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methyl]-[1,2,5]oxadiazolo[3,4-b]pyridin-7-amine

5-methyl-6-[[3-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methyl]-[1,2,5]oxadiazolo[3,4-b]pyridin-7-amine (PubChem CID 139375958) has the molecular formula C18H18F3N5O and a molecular weight of 377.37 g/mol. Its IUPAC name is 5-methyl-6-[[3-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methyl]-[1,2,5]oxadiazolo[3,4-b]pyridin-7-amine.

Molecular Properties

Compound Name5-methyl-6-[[3-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methyl]-[1,2,5]oxadiazolo[3,4-b]pyridin-7-amine
PubChem CID139375958
Molecular FormulaC18H18F3N5O
Molecular Weight377.37 g/mol
Exact Mass377.15
IUPAC Name5-methyl-6-[[3-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methyl]-[1,2,5]oxadiazolo[3,4-b]pyridin-7-amine
SMILESCc1nc2nonc2c(N)c1CN1CCC(c2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C18H18F3N5O/c1-10-14(15(22)16-17(23-10)25-27-24-16)9-26-6-5-12(8-26)11-3-2-4-13(7-11)18(19,20)21/h2-4,7,12H,5-6,8-9,22H2,1H3
InChIKeyQRKLDYDSHWFWCQ-UHFFFAOYSA-N
XLogP3.52
TPSA81.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.37
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-6-[[3-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methyl]-[1,2,5]oxadiazolo[3,4-b]pyridin-7-amine?
The IUPAC name of 5-methyl-6-[[3-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methyl]-[1,2,5]oxadiazolo[3,4-b]pyridin-7-amine (CID 139375958) is 5-methyl-6-[[3-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methyl]-[1,2,5]oxadiazolo[3,4-b]pyridin-7-amine.
What is the SMILES notation for 5-methyl-6-[[3-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methyl]-[1,2,5]oxadiazolo[3,4-b]pyridin-7-amine?
The canonical SMILES for 5-methyl-6-[[3-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methyl]-[1,2,5]oxadiazolo[3,4-b]pyridin-7-amine is Cc1nc2nonc2c(N)c1CN1CCC(c2cccc(C(F)(F)F)c2)C1.
What is the InChIKey of 5-methyl-6-[[3-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methyl]-[1,2,5]oxadiazolo[3,4-b]pyridin-7-amine?
The InChIKey is QRKLDYDSHWFWCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N5O/c1-10-14(15(22)16-17(23-10)25-27-24-16)9-26-6-5-12(8-26)11-3-2-4-13(7-11)18(19,20)21/h2-4,7,12H,5-6,8-9,22H2,1H3.
What are the key properties of 5-methyl-6-[[3-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methyl]-[1,2,5]oxadiazolo[3,4-b]pyridin-7-amine?
5-methyl-6-[[3-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methyl]-[1,2,5]oxadiazolo[3,4-b]pyridin-7-amine has a molecular weight of 377.37 g/mol, XLogP of 3.52, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-6-[[3-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methyl]-[1,2,5]oxadiazolo[3,4-b]pyridin-7-amine is sourced from PubChem (CID 139375958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).