4-[[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexan-1-amine

C18H18F3N5O — CID 44624658

IUPAC4-[[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexan-1-amine
SMILESNC1CCC(Oc2ccc(C(F)(F)F)c(-c3[nH]nc4ncccc34)n2)CC1
InChIInChI=1S/C18H18F3N5O/c19-18(20,21)13-7-8-14(27-11-5-3-10(22)4-6-11)24-16(13)15-12-2-1-9-23-17(12)26-25-15/h1-2,7-11H,3-6,22H2,(H,23,25,26)
InChIKeyNCUNBFYBYCEVAT-UHFFFAOYSA-N
MW377.37 g/mol
LogP3.69
Rot. Bonds3

About 4-[[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexan-1-amine

4-[[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexan-1-amine (PubChem CID 44624658) has the molecular formula C18H18F3N5O and a molecular weight of 377.37 g/mol. Its IUPAC name is 4-[[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexan-1-amine.

Molecular Properties

Compound Name4-[[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexan-1-amine
PubChem CID44624658
Molecular FormulaC18H18F3N5O
Molecular Weight377.37 g/mol
Exact Mass377.15
IUPAC Name4-[[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexan-1-amine
SMILESNC1CCC(Oc2ccc(C(F)(F)F)c(-c3[nH]nc4ncccc34)n2)CC1
InChIInChI=1S/C18H18F3N5O/c19-18(20,21)13-7-8-14(27-11-5-3-10(22)4-6-11)24-16(13)15-12-2-1-9-23-17(12)26-25-15/h1-2,7-11H,3-6,22H2,(H,23,25,26)
InChIKeyNCUNBFYBYCEVAT-UHFFFAOYSA-N
XLogP3.69
TPSA89.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.37
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexan-1-amine?
The IUPAC name of 4-[[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexan-1-amine (CID 44624658) is 4-[[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexan-1-amine.
What is the SMILES notation for 4-[[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexan-1-amine?
The canonical SMILES for 4-[[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexan-1-amine is NC1CCC(Oc2ccc(C(F)(F)F)c(-c3[nH]nc4ncccc34)n2)CC1.
What is the InChIKey of 4-[[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexan-1-amine?
The InChIKey is NCUNBFYBYCEVAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N5O/c19-18(20,21)13-7-8-14(27-11-5-3-10(22)4-6-11)24-16(13)15-12-2-1-9-23-17(12)26-25-15/h1-2,7-11H,3-6,22H2,(H,23,25,26).
What are the key properties of 4-[[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexan-1-amine?
4-[[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexan-1-amine has a molecular weight of 377.37 g/mol, XLogP of 3.69, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexan-1-amine is sourced from PubChem (CID 44624658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).