[4-[3-[3-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]oxan-4-yl]methanamine

C19H19F3N4O — CID 42633960

IUPAC[4-[3-[3-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]oxan-4-yl]methanamine
SMILESNCC1(c2cccc(-c3ccnc4n[nH]c(C(F)(F)F)c34)c2)CCOCC1
InChIInChI=1S/C19H19F3N4O/c20-19(21,22)16-15-14(4-7-24-17(15)26-25-16)12-2-1-3-13(10-12)18(11-23)5-8-27-9-6-18/h1-4,7,10H,5-6,8-9,11,23H2,(H,24,25,26)
InChIKeyJTJAWKUSBMOQSN-UHFFFAOYSA-N
MW376.38 g/mol
LogP3.65
Rot. Bonds3

About [4-[3-[3-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]oxan-4-yl]methanamine

[4-[3-[3-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]oxan-4-yl]methanamine (PubChem CID 42633960) has the molecular formula C19H19F3N4O and a molecular weight of 376.38 g/mol. Its IUPAC name is [4-[3-[3-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]oxan-4-yl]methanamine.

Molecular Properties

Compound Name[4-[3-[3-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]oxan-4-yl]methanamine
PubChem CID42633960
Molecular FormulaC19H19F3N4O
Molecular Weight376.38 g/mol
Exact Mass376.15
IUPAC Name[4-[3-[3-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]oxan-4-yl]methanamine
SMILESNCC1(c2cccc(-c3ccnc4n[nH]c(C(F)(F)F)c34)c2)CCOCC1
InChIInChI=1S/C19H19F3N4O/c20-19(21,22)16-15-14(4-7-24-17(15)26-25-16)12-2-1-3-13(10-12)18(11-23)5-8-27-9-6-18/h1-4,7,10H,5-6,8-9,11,23H2,(H,24,25,26)
InChIKeyJTJAWKUSBMOQSN-UHFFFAOYSA-N
XLogP3.65
TPSA76.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.38
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-2-[3-(3-methyl-2H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]butan-1-amine
CID 57969605
2-methyl-2-(3-(3-(trifluoromethyl)-1H-pyrazolo[3,4-b]pyridin-4-yl)phenyl)butan-1-amine
CID 57969770
6-N-[(2,4-difluorophenyl)methyl]-4-N-(5-methyl-1H-pyrazol-3-yl)-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidine-4,6-diamine
CID 168278835
6-N-[(2,4-difluorophenyl)methyl]-4-N-(5-ethyl-1H-pyrazol-3-yl)-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidine-4,6-diamine
CID 168279513
4,6-Bis(4-fluorophenyl)-5-(4-pyridyl)-1H-pyrazolo[3,4-b]pyridine
CID 11961374
[4-[3-(1H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]oxan-4-yl]methanamine
CID 42633428
[1-[3-methyl-5-[3-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]cyclobutyl]methanamine
CID 42633780
2-methyl-2-[3-(1H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]butan-1-amine
CID 42635564
[1-[3-(1H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]cyclobutyl]methanamine
CID 42635568
[1-[3-(1H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]cyclopentyl]methanamine
CID 42635569
1-[3-(2-aminoethyl)-5-[3-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]cyclopropane-1-carbonitrile
CID 57969582
2-methyl-2-[3-methyl-5-(1H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]butan-1-amine
CID 57969591

Frequently Asked Questions

What is the IUPAC name of [4-[3-[3-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]oxan-4-yl]methanamine?
The IUPAC name of [4-[3-[3-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]oxan-4-yl]methanamine (CID 42633960) is [4-[3-[3-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]oxan-4-yl]methanamine.
What is the SMILES notation for [4-[3-[3-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]oxan-4-yl]methanamine?
The canonical SMILES for [4-[3-[3-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]oxan-4-yl]methanamine is NCC1(c2cccc(-c3ccnc4n[nH]c(C(F)(F)F)c34)c2)CCOCC1.
What is the InChIKey of [4-[3-[3-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]oxan-4-yl]methanamine?
The InChIKey is JTJAWKUSBMOQSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N4O/c20-19(21,22)16-15-14(4-7-24-17(15)26-25-16)12-2-1-3-13(10-12)18(11-23)5-8-27-9-6-18/h1-4,7,10H,5-6,8-9,11,23H2,(H,24,25,26).
What are the key properties of [4-[3-[3-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]oxan-4-yl]methanamine?
[4-[3-[3-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]oxan-4-yl]methanamine has a molecular weight of 376.38 g/mol, XLogP of 3.65, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[3-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]oxan-4-yl]methanamine is sourced from PubChem (CID 42633960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).