N-[[3-(2-methylpropyl)azetidin-3-yl]methyl]-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)pyridin-2-amine

C20H23F3N6 — CID 44624733

IUPACN-[[3-(2-methylpropyl)azetidin-3-yl]methyl]-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)pyridin-2-amine
SMILESCC(C)CC1(CNc2ccc(C(F)(F)F)c(-c3[nH]nc4ncccc34)n2)CNC1
InChIInChI=1S/C20H23F3N6/c1-12(2)8-19(9-24-10-19)11-26-15-6-5-14(20(21,22)23)17(27-15)16-13-4-3-7-25-18(13)29-28-16/h3-7,12,24H,8-11H2,1-2H3,(H,26,27)(H,25,28,29)
InChIKeyVMCGSRQNRBBXIF-UHFFFAOYSA-N
MW404.44 g/mol
LogP4.09
Rot. Bonds6

About N-[[3-(2-methylpropyl)azetidin-3-yl]methyl]-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)pyridin-2-amine

N-[[3-(2-methylpropyl)azetidin-3-yl]methyl]-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)pyridin-2-amine (PubChem CID 44624733) has the molecular formula C20H23F3N6 and a molecular weight of 404.44 g/mol. Its IUPAC name is N-[[3-(2-methylpropyl)azetidin-3-yl]methyl]-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)pyridin-2-amine.

Molecular Properties

Compound NameN-[[3-(2-methylpropyl)azetidin-3-yl]methyl]-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)pyridin-2-amine
PubChem CID44624733
Molecular FormulaC20H23F3N6
Molecular Weight404.44 g/mol
Exact Mass404.19
IUPAC NameN-[[3-(2-methylpropyl)azetidin-3-yl]methyl]-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)pyridin-2-amine
SMILESCC(C)CC1(CNc2ccc(C(F)(F)F)c(-c3[nH]nc4ncccc34)n2)CNC1
InChIInChI=1S/C20H23F3N6/c1-12(2)8-19(9-24-10-19)11-26-15-6-5-14(20(21,22)23)17(27-15)16-13-4-3-7-25-18(13)29-28-16/h3-7,12,24H,8-11H2,1-2H3,(H,26,27)(H,25,28,29)
InChIKeyVMCGSRQNRBBXIF-UHFFFAOYSA-N
XLogP4.09
TPSA78.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.44
LogP ≤ 54.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[3-(2-methylpropyl)azetidin-3-yl]methyl]-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)pyridin-2-amine?
The IUPAC name of N-[[3-(2-methylpropyl)azetidin-3-yl]methyl]-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)pyridin-2-amine (CID 44624733) is N-[[3-(2-methylpropyl)azetidin-3-yl]methyl]-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)pyridin-2-amine.
What is the SMILES notation for N-[[3-(2-methylpropyl)azetidin-3-yl]methyl]-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)pyridin-2-amine?
The canonical SMILES for N-[[3-(2-methylpropyl)azetidin-3-yl]methyl]-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)pyridin-2-amine is CC(C)CC1(CNc2ccc(C(F)(F)F)c(-c3[nH]nc4ncccc34)n2)CNC1.
What is the InChIKey of N-[[3-(2-methylpropyl)azetidin-3-yl]methyl]-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)pyridin-2-amine?
The InChIKey is VMCGSRQNRBBXIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F3N6/c1-12(2)8-19(9-24-10-19)11-26-15-6-5-14(20(21,22)23)17(27-15)16-13-4-3-7-25-18(13)29-28-16/h3-7,12,24H,8-11H2,1-2H3,(H,26,27)(H,25,28,29).
What are the key properties of N-[[3-(2-methylpropyl)azetidin-3-yl]methyl]-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)pyridin-2-amine?
N-[[3-(2-methylpropyl)azetidin-3-yl]methyl]-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)pyridin-2-amine has a molecular weight of 404.44 g/mol, XLogP of 4.09, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(2-methylpropyl)azetidin-3-yl]methyl]-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)pyridin-2-amine is sourced from PubChem (CID 44624733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).