5-[3-(azetidin-1-ylmethyl)-2-(trifluoromethyl)phenyl]-3-(1-methylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridine

C21H19F3N6 — CID 134327723

IUPAC5-[3-(azetidin-1-ylmethyl)-2-(trifluoromethyl)phenyl]-3-(1-methylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridine
SMILESCn1cc(-c2n[nH]c3cnc(-c4cccc(CN5CCC5)c4C(F)(F)F)cc23)cn1
InChIInChI=1S/C21H19F3N6/c1-29-11-14(9-26-29)20-16-8-17(25-10-18(16)27-28-20)15-5-2-4-13(12-30-6-3-7-30)19(15)21(22,23)24/h2,4-5,8-11H,3,6-7,12H2,1H3,(H,27,28)
InChIKeyTXKFEMDCEDYGSI-UHFFFAOYSA-N
MW412.42 g/mol
LogP4.25
Rot. Bonds4

About 5-[3-(azetidin-1-ylmethyl)-2-(trifluoromethyl)phenyl]-3-(1-methylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridine

5-[3-(azetidin-1-ylmethyl)-2-(trifluoromethyl)phenyl]-3-(1-methylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridine (PubChem CID 134327723) has the molecular formula C21H19F3N6 and a molecular weight of 412.42 g/mol. Its IUPAC name is 5-[3-(azetidin-1-ylmethyl)-2-(trifluoromethyl)phenyl]-3-(1-methylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridine.

Molecular Properties

Compound Name5-[3-(azetidin-1-ylmethyl)-2-(trifluoromethyl)phenyl]-3-(1-methylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridine
PubChem CID134327723
Molecular FormulaC21H19F3N6
Molecular Weight412.42 g/mol
Exact Mass412.16
IUPAC Name5-[3-(azetidin-1-ylmethyl)-2-(trifluoromethyl)phenyl]-3-(1-methylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridine
SMILESCn1cc(-c2n[nH]c3cnc(-c4cccc(CN5CCC5)c4C(F)(F)F)cc23)cn1
InChIInChI=1S/C21H19F3N6/c1-29-11-14(9-26-29)20-16-8-17(25-10-18(16)27-28-20)15-5-2-4-13(12-30-6-3-7-30)19(15)21(22,23)24/h2,4-5,8-11H,3,6-7,12H2,1H3,(H,27,28)
InChIKeyTXKFEMDCEDYGSI-UHFFFAOYSA-N
XLogP4.25
TPSA62.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.42
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(azetidin-1-ylmethyl)-2-(trifluoromethyl)phenyl]-3-(1-methylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridine?
The IUPAC name of 5-[3-(azetidin-1-ylmethyl)-2-(trifluoromethyl)phenyl]-3-(1-methylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridine (CID 134327723) is 5-[3-(azetidin-1-ylmethyl)-2-(trifluoromethyl)phenyl]-3-(1-methylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridine.
What is the SMILES notation for 5-[3-(azetidin-1-ylmethyl)-2-(trifluoromethyl)phenyl]-3-(1-methylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridine?
The canonical SMILES for 5-[3-(azetidin-1-ylmethyl)-2-(trifluoromethyl)phenyl]-3-(1-methylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridine is Cn1cc(-c2n[nH]c3cnc(-c4cccc(CN5CCC5)c4C(F)(F)F)cc23)cn1.
What is the InChIKey of 5-[3-(azetidin-1-ylmethyl)-2-(trifluoromethyl)phenyl]-3-(1-methylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridine?
The InChIKey is TXKFEMDCEDYGSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N6/c1-29-11-14(9-26-29)20-16-8-17(25-10-18(16)27-28-20)15-5-2-4-13(12-30-6-3-7-30)19(15)21(22,23)24/h2,4-5,8-11H,3,6-7,12H2,1H3,(H,27,28).
What are the key properties of 5-[3-(azetidin-1-ylmethyl)-2-(trifluoromethyl)phenyl]-3-(1-methylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridine?
5-[3-(azetidin-1-ylmethyl)-2-(trifluoromethyl)phenyl]-3-(1-methylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridine has a molecular weight of 412.42 g/mol, XLogP of 4.25, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(azetidin-1-ylmethyl)-2-(trifluoromethyl)phenyl]-3-(1-methylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridine is sourced from PubChem (CID 134327723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).