4-(2-pyrrolidin-1-ylpyrimidin-5-yl)-6-(trifluoromethyl)-1H-indazole

C16H14F3N5 — CID 71736024

IUPAC4-(2-pyrrolidin-1-ylpyrimidin-5-yl)-6-(trifluoromethyl)-1H-indazole
SMILESFC(F)(F)c1cc(-c2cnc(N3CCCC3)nc2)c2cn[nH]c2c1
InChIInChI=1S/C16H14F3N5/c17-16(18,19)11-5-12(13-9-22-23-14(13)6-11)10-7-20-15(21-8-10)24-3-1-2-4-24/h5-9H,1-4H2,(H,22,23)
InChIKeyJRLRBCBKMZKYEA-UHFFFAOYSA-N
MW333.32 g/mol
LogP3.64
Rot. Bonds2

About 4-(2-pyrrolidin-1-ylpyrimidin-5-yl)-6-(trifluoromethyl)-1H-indazole

4-(2-pyrrolidin-1-ylpyrimidin-5-yl)-6-(trifluoromethyl)-1H-indazole (PubChem CID 71736024) has the molecular formula C16H14F3N5 and a molecular weight of 333.32 g/mol. Its IUPAC name is 4-(2-pyrrolidin-1-ylpyrimidin-5-yl)-6-(trifluoromethyl)-1H-indazole.

Molecular Properties

Compound Name4-(2-pyrrolidin-1-ylpyrimidin-5-yl)-6-(trifluoromethyl)-1H-indazole
PubChem CID71736024
Molecular FormulaC16H14F3N5
Molecular Weight333.32 g/mol
Exact Mass333.12
IUPAC Name4-(2-pyrrolidin-1-ylpyrimidin-5-yl)-6-(trifluoromethyl)-1H-indazole
SMILESFC(F)(F)c1cc(-c2cnc(N3CCCC3)nc2)c2cn[nH]c2c1
InChIInChI=1S/C16H14F3N5/c17-16(18,19)11-5-12(13-9-22-23-14(13)6-11)10-7-20-15(21-8-10)24-3-1-2-4-24/h5-9H,1-4H2,(H,22,23)
InChIKeyJRLRBCBKMZKYEA-UHFFFAOYSA-N
XLogP3.64
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.32
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(2-pyrrolidin-1-ylpyrimidin-5-yl)-6-(trifluoromethyl)-1H-indazole?
The IUPAC name of 4-(2-pyrrolidin-1-ylpyrimidin-5-yl)-6-(trifluoromethyl)-1H-indazole (CID 71736024) is 4-(2-pyrrolidin-1-ylpyrimidin-5-yl)-6-(trifluoromethyl)-1H-indazole.
What is the SMILES notation for 4-(2-pyrrolidin-1-ylpyrimidin-5-yl)-6-(trifluoromethyl)-1H-indazole?
The canonical SMILES for 4-(2-pyrrolidin-1-ylpyrimidin-5-yl)-6-(trifluoromethyl)-1H-indazole is FC(F)(F)c1cc(-c2cnc(N3CCCC3)nc2)c2cn[nH]c2c1.
What is the InChIKey of 4-(2-pyrrolidin-1-ylpyrimidin-5-yl)-6-(trifluoromethyl)-1H-indazole?
The InChIKey is JRLRBCBKMZKYEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3N5/c17-16(18,19)11-5-12(13-9-22-23-14(13)6-11)10-7-20-15(21-8-10)24-3-1-2-4-24/h5-9H,1-4H2,(H,22,23).
What are the key properties of 4-(2-pyrrolidin-1-ylpyrimidin-5-yl)-6-(trifluoromethyl)-1H-indazole?
4-(2-pyrrolidin-1-ylpyrimidin-5-yl)-6-(trifluoromethyl)-1H-indazole has a molecular weight of 333.32 g/mol, XLogP of 3.64, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-pyrrolidin-1-ylpyrimidin-5-yl)-6-(trifluoromethyl)-1H-indazole is sourced from PubChem (CID 71736024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).