N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1-[4-(trifluoromethyl)phenoxy]isoquinolin-6-amine

C22H14F3N5O — CID 134191708

IUPACN-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1-[4-(trifluoromethyl)phenoxy]isoquinolin-6-amine
SMILESFC(F)(F)c1ccc(Oc2nccc3cc(Nc4n[nH]c5cccnc45)ccc23)cc1
InChIInChI=1S/C22H14F3N5O/c23-22(24,25)14-3-6-16(7-4-14)31-21-17-8-5-15(12-13(17)9-11-27-21)28-20-19-18(29-30-20)2-1-10-26-19/h1-12H,(H2,28,29,30)
InChIKeyMAHFYZHWUSOHER-UHFFFAOYSA-N
MW421.38 g/mol
LogP6.06
Rot. Bonds4

About N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1-[4-(trifluoromethyl)phenoxy]isoquinolin-6-amine

N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1-[4-(trifluoromethyl)phenoxy]isoquinolin-6-amine (PubChem CID 134191708) has the molecular formula C22H14F3N5O and a molecular weight of 421.38 g/mol. Its IUPAC name is N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1-[4-(trifluoromethyl)phenoxy]isoquinolin-6-amine.

Molecular Properties

Compound NameN-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1-[4-(trifluoromethyl)phenoxy]isoquinolin-6-amine
PubChem CID134191708
Molecular FormulaC22H14F3N5O
Molecular Weight421.38 g/mol
Exact Mass421.12
IUPAC NameN-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1-[4-(trifluoromethyl)phenoxy]isoquinolin-6-amine
SMILESFC(F)(F)c1ccc(Oc2nccc3cc(Nc4n[nH]c5cccnc45)ccc23)cc1
InChIInChI=1S/C22H14F3N5O/c23-22(24,25)14-3-6-16(7-4-14)31-21-17-8-5-15(12-13(17)9-11-27-21)28-20-19-18(29-30-20)2-1-10-26-19/h1-12H,(H2,28,29,30)
InChIKeyMAHFYZHWUSOHER-UHFFFAOYSA-N
XLogP6.06
TPSA75.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.38
LogP ≤ 56.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1-[4-(trifluoromethyl)phenoxy]isoquinolin-6-amine?
The IUPAC name of N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1-[4-(trifluoromethyl)phenoxy]isoquinolin-6-amine (CID 134191708) is N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1-[4-(trifluoromethyl)phenoxy]isoquinolin-6-amine.
What is the SMILES notation for N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1-[4-(trifluoromethyl)phenoxy]isoquinolin-6-amine?
The canonical SMILES for N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1-[4-(trifluoromethyl)phenoxy]isoquinolin-6-amine is FC(F)(F)c1ccc(Oc2nccc3cc(Nc4n[nH]c5cccnc45)ccc23)cc1.
What is the InChIKey of N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1-[4-(trifluoromethyl)phenoxy]isoquinolin-6-amine?
The InChIKey is MAHFYZHWUSOHER-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14F3N5O/c23-22(24,25)14-3-6-16(7-4-14)31-21-17-8-5-15(12-13(17)9-11-27-21)28-20-19-18(29-30-20)2-1-10-26-19/h1-12H,(H2,28,29,30).
What are the key properties of N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1-[4-(trifluoromethyl)phenoxy]isoquinolin-6-amine?
N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1-[4-(trifluoromethyl)phenoxy]isoquinolin-6-amine has a molecular weight of 421.38 g/mol, XLogP of 6.06, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1-[4-(trifluoromethyl)phenoxy]isoquinolin-6-amine is sourced from PubChem (CID 134191708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).