5-[2-fluoro-4-pyrrolidin-2-yl-6-(trifluoromethyl)phenyl]-3-(1-methylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridine

C21H18F4N6 — CID 134328000

IUPAC5-[2-fluoro-4-pyrrolidin-2-yl-6-(trifluoromethyl)phenyl]-3-(1-methylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridine
SMILESCn1cc(-c2n[nH]c3cnc(-c4c(F)cc(C5CCCN5)cc4C(F)(F)F)cc23)cn1
InChIInChI=1S/C21H18F4N6/c1-31-10-12(8-28-31)20-13-7-17(27-9-18(13)29-30-20)19-14(21(23,24)25)5-11(6-15(19)22)16-3-2-4-26-16/h5-10,16,26H,2-4H2,1H3,(H,29,30)
InChIKeyWDNZIWURZJQLJT-UHFFFAOYSA-N
MW430.41 g/mol
LogP4.61
Rot. Bonds3

About 5-[2-fluoro-4-pyrrolidin-2-yl-6-(trifluoromethyl)phenyl]-3-(1-methylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridine

5-[2-fluoro-4-pyrrolidin-2-yl-6-(trifluoromethyl)phenyl]-3-(1-methylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridine (PubChem CID 134328000) has the molecular formula C21H18F4N6 and a molecular weight of 430.41 g/mol. Its IUPAC name is 5-[2-fluoro-4-pyrrolidin-2-yl-6-(trifluoromethyl)phenyl]-3-(1-methylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridine.

Molecular Properties

Compound Name5-[2-fluoro-4-pyrrolidin-2-yl-6-(trifluoromethyl)phenyl]-3-(1-methylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridine
PubChem CID134328000
Molecular FormulaC21H18F4N6
Molecular Weight430.41 g/mol
Exact Mass430.15
IUPAC Name5-[2-fluoro-4-pyrrolidin-2-yl-6-(trifluoromethyl)phenyl]-3-(1-methylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridine
SMILESCn1cc(-c2n[nH]c3cnc(-c4c(F)cc(C5CCCN5)cc4C(F)(F)F)cc23)cn1
InChIInChI=1S/C21H18F4N6/c1-31-10-12(8-28-31)20-13-7-17(27-9-18(13)29-30-20)19-14(21(23,24)25)5-11(6-15(19)22)16-3-2-4-26-16/h5-10,16,26H,2-4H2,1H3,(H,29,30)
InChIKeyWDNZIWURZJQLJT-UHFFFAOYSA-N
XLogP4.61
TPSA71.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.41
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[2-fluoro-4-pyrrolidin-2-yl-6-(trifluoromethyl)phenyl]-3-(1-methylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridine?
The IUPAC name of 5-[2-fluoro-4-pyrrolidin-2-yl-6-(trifluoromethyl)phenyl]-3-(1-methylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridine (CID 134328000) is 5-[2-fluoro-4-pyrrolidin-2-yl-6-(trifluoromethyl)phenyl]-3-(1-methylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridine.
What is the SMILES notation for 5-[2-fluoro-4-pyrrolidin-2-yl-6-(trifluoromethyl)phenyl]-3-(1-methylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridine?
The canonical SMILES for 5-[2-fluoro-4-pyrrolidin-2-yl-6-(trifluoromethyl)phenyl]-3-(1-methylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridine is Cn1cc(-c2n[nH]c3cnc(-c4c(F)cc(C5CCCN5)cc4C(F)(F)F)cc23)cn1.
What is the InChIKey of 5-[2-fluoro-4-pyrrolidin-2-yl-6-(trifluoromethyl)phenyl]-3-(1-methylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridine?
The InChIKey is WDNZIWURZJQLJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F4N6/c1-31-10-12(8-28-31)20-13-7-17(27-9-18(13)29-30-20)19-14(21(23,24)25)5-11(6-15(19)22)16-3-2-4-26-16/h5-10,16,26H,2-4H2,1H3,(H,29,30).
What are the key properties of 5-[2-fluoro-4-pyrrolidin-2-yl-6-(trifluoromethyl)phenyl]-3-(1-methylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridine?
5-[2-fluoro-4-pyrrolidin-2-yl-6-(trifluoromethyl)phenyl]-3-(1-methylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridine has a molecular weight of 430.41 g/mol, XLogP of 4.61, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-fluoro-4-pyrrolidin-2-yl-6-(trifluoromethyl)phenyl]-3-(1-methylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridine is sourced from PubChem (CID 134328000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).