N-[[3-[3-(1-methylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-2-(trifluoromethyl)phenyl]methyl]oxan-4-amine

C23H23F3N6O — CID 134327739

IUPACN-[[3-[3-(1-methylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-2-(trifluoromethyl)phenyl]methyl]oxan-4-amine
SMILESCn1cc(-c2n[nH]c3cnc(-c4cccc(CNC5CCOCC5)c4C(F)(F)F)cc23)cn1
InChIInChI=1S/C23H23F3N6O/c1-32-13-15(11-29-32)22-18-9-19(28-12-20(18)30-31-22)17-4-2-3-14(21(17)23(24,25)26)10-27-16-5-7-33-8-6-16/h2-4,9,11-13,16,27H,5-8,10H2,1H3,(H,30,31)
InChIKeyPTZNTDFASFZTGO-UHFFFAOYSA-N
MW456.47 g/mol
LogP4.31
Rot. Bonds5

About N-[[3-[3-(1-methylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-2-(trifluoromethyl)phenyl]methyl]oxan-4-amine

N-[[3-[3-(1-methylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-2-(trifluoromethyl)phenyl]methyl]oxan-4-amine (PubChem CID 134327739) has the molecular formula C23H23F3N6O and a molecular weight of 456.47 g/mol. Its IUPAC name is N-[[3-[3-(1-methylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-2-(trifluoromethyl)phenyl]methyl]oxan-4-amine.

Molecular Properties

Compound NameN-[[3-[3-(1-methylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-2-(trifluoromethyl)phenyl]methyl]oxan-4-amine
PubChem CID134327739
Molecular FormulaC23H23F3N6O
Molecular Weight456.47 g/mol
Exact Mass456.19
IUPAC NameN-[[3-[3-(1-methylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-2-(trifluoromethyl)phenyl]methyl]oxan-4-amine
SMILESCn1cc(-c2n[nH]c3cnc(-c4cccc(CNC5CCOCC5)c4C(F)(F)F)cc23)cn1
InChIInChI=1S/C23H23F3N6O/c1-32-13-15(11-29-32)22-18-9-19(28-12-20(18)30-31-22)17-4-2-3-14(21(17)23(24,25)26)10-27-16-5-7-33-8-6-16/h2-4,9,11-13,16,27H,5-8,10H2,1H3,(H,30,31)
InChIKeyPTZNTDFASFZTGO-UHFFFAOYSA-N
XLogP4.31
TPSA80.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.47
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[3-[3-(1-methylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-2-(trifluoromethyl)phenyl]methyl]oxan-4-amine?
The IUPAC name of N-[[3-[3-(1-methylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-2-(trifluoromethyl)phenyl]methyl]oxan-4-amine (CID 134327739) is N-[[3-[3-(1-methylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-2-(trifluoromethyl)phenyl]methyl]oxan-4-amine.
What is the SMILES notation for N-[[3-[3-(1-methylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-2-(trifluoromethyl)phenyl]methyl]oxan-4-amine?
The canonical SMILES for N-[[3-[3-(1-methylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-2-(trifluoromethyl)phenyl]methyl]oxan-4-amine is Cn1cc(-c2n[nH]c3cnc(-c4cccc(CNC5CCOCC5)c4C(F)(F)F)cc23)cn1.
What is the InChIKey of N-[[3-[3-(1-methylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-2-(trifluoromethyl)phenyl]methyl]oxan-4-amine?
The InChIKey is PTZNTDFASFZTGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N6O/c1-32-13-15(11-29-32)22-18-9-19(28-12-20(18)30-31-22)17-4-2-3-14(21(17)23(24,25)26)10-27-16-5-7-33-8-6-16/h2-4,9,11-13,16,27H,5-8,10H2,1H3,(H,30,31).
What are the key properties of N-[[3-[3-(1-methylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-2-(trifluoromethyl)phenyl]methyl]oxan-4-amine?
N-[[3-[3-(1-methylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-2-(trifluoromethyl)phenyl]methyl]oxan-4-amine has a molecular weight of 456.47 g/mol, XLogP of 4.31, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[3-(1-methylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-2-(trifluoromethyl)phenyl]methyl]oxan-4-amine is sourced from PubChem (CID 134327739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).