1-[[3-(aminomethyl)-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-4-yl]methyl]azetidin-3-ol

C18H18F3N5O2 — CID 168825136

IUPAC1-[[3-(aminomethyl)-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-4-yl]methyl]azetidin-3-ol
SMILESNCc1nn(-c2ccc(OC(F)(F)F)cc2)c2nccc(CN3CC(O)C3)c12
InChIInChI=1S/C18H18F3N5O2/c19-18(20,21)28-14-3-1-12(2-4-14)26-17-16(15(7-22)24-26)11(5-6-23-17)8-25-9-13(27)10-25/h1-6,13,27H,7-10,22H2
InChIKeyKMDSGHLMRDGXNK-UHFFFAOYSA-N
MW393.37 g/mol
LogP1.95
Rot. Bonds5

About 1-[[3-(aminomethyl)-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-4-yl]methyl]azetidin-3-ol

1-[[3-(aminomethyl)-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-4-yl]methyl]azetidin-3-ol (PubChem CID 168825136) has the molecular formula C18H18F3N5O2 and a molecular weight of 393.37 g/mol. Its IUPAC name is 1-[[3-(aminomethyl)-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-4-yl]methyl]azetidin-3-ol.

Molecular Properties

Compound Name1-[[3-(aminomethyl)-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-4-yl]methyl]azetidin-3-ol
PubChem CID168825136
Molecular FormulaC18H18F3N5O2
Molecular Weight393.37 g/mol
Exact Mass393.14
IUPAC Name1-[[3-(aminomethyl)-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-4-yl]methyl]azetidin-3-ol
SMILESNCc1nn(-c2ccc(OC(F)(F)F)cc2)c2nccc(CN3CC(O)C3)c12
InChIInChI=1S/C18H18F3N5O2/c19-18(20,21)28-14-3-1-12(2-4-14)26-17-16(15(7-22)24-26)11(5-6-23-17)8-25-9-13(27)10-25/h1-6,13,27H,7-10,22H2
InChIKeyKMDSGHLMRDGXNK-UHFFFAOYSA-N
XLogP1.95
TPSA89.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.37
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[[3-(aminomethyl)-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-4-yl]methyl]azetidin-3-ol?
The IUPAC name of 1-[[3-(aminomethyl)-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-4-yl]methyl]azetidin-3-ol (CID 168825136) is 1-[[3-(aminomethyl)-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-4-yl]methyl]azetidin-3-ol.
What is the SMILES notation for 1-[[3-(aminomethyl)-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-4-yl]methyl]azetidin-3-ol?
The canonical SMILES for 1-[[3-(aminomethyl)-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-4-yl]methyl]azetidin-3-ol is NCc1nn(-c2ccc(OC(F)(F)F)cc2)c2nccc(CN3CC(O)C3)c12.
What is the InChIKey of 1-[[3-(aminomethyl)-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-4-yl]methyl]azetidin-3-ol?
The InChIKey is KMDSGHLMRDGXNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N5O2/c19-18(20,21)28-14-3-1-12(2-4-14)26-17-16(15(7-22)24-26)11(5-6-23-17)8-25-9-13(27)10-25/h1-6,13,27H,7-10,22H2.
What are the key properties of 1-[[3-(aminomethyl)-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-4-yl]methyl]azetidin-3-ol?
1-[[3-(aminomethyl)-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-4-yl]methyl]azetidin-3-ol has a molecular weight of 393.37 g/mol, XLogP of 1.95, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(aminomethyl)-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-4-yl]methyl]azetidin-3-ol is sourced from PubChem (CID 168825136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).