3-[6-(3,3-difluoropiperidin-1-yl)pyrimidin-4-yl]-5-(1-methylpyrazol-4-yl)-1H-indazole

C20H19F2N7 — CID 90398461

IUPAC3-[6-(3,3-difluoropiperidin-1-yl)pyrimidin-4-yl]-5-(1-methylpyrazol-4-yl)-1H-indazole
SMILESCn1cc(-c2ccc3[nH]nc(-c4cc(N5CCCC(F)(F)C5)ncn4)c3c2)cn1
InChIInChI=1S/C20H19F2N7/c1-28-10-14(9-25-28)13-3-4-16-15(7-13)19(27-26-16)17-8-18(24-12-23-17)29-6-2-5-20(21,22)11-29/h3-4,7-10,12H,2,5-6,11H2,1H3,(H,26,27)
InChIKeyNPYLAKZPDVOKJT-UHFFFAOYSA-N
MW395.42 g/mol
LogP3.66
Rot. Bonds3

About 3-[6-(3,3-difluoropiperidin-1-yl)pyrimidin-4-yl]-5-(1-methylpyrazol-4-yl)-1H-indazole

3-[6-(3,3-difluoropiperidin-1-yl)pyrimidin-4-yl]-5-(1-methylpyrazol-4-yl)-1H-indazole (PubChem CID 90398461) has the molecular formula C20H19F2N7 and a molecular weight of 395.42 g/mol. Its IUPAC name is 3-[6-(3,3-difluoropiperidin-1-yl)pyrimidin-4-yl]-5-(1-methylpyrazol-4-yl)-1H-indazole.

Molecular Properties

Compound Name3-[6-(3,3-difluoropiperidin-1-yl)pyrimidin-4-yl]-5-(1-methylpyrazol-4-yl)-1H-indazole
PubChem CID90398461
Molecular FormulaC20H19F2N7
Molecular Weight395.42 g/mol
Exact Mass395.17
IUPAC Name3-[6-(3,3-difluoropiperidin-1-yl)pyrimidin-4-yl]-5-(1-methylpyrazol-4-yl)-1H-indazole
SMILESCn1cc(-c2ccc3[nH]nc(-c4cc(N5CCCC(F)(F)C5)ncn4)c3c2)cn1
InChIInChI=1S/C20H19F2N7/c1-28-10-14(9-25-28)13-3-4-16-15(7-13)19(27-26-16)17-8-18(24-12-23-17)29-6-2-5-20(21,22)11-29/h3-4,7-10,12H,2,5-6,11H2,1H3,(H,26,27)
InChIKeyNPYLAKZPDVOKJT-UHFFFAOYSA-N
XLogP3.66
TPSA75.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.42
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[6-(3,3-difluoropiperidin-1-yl)pyrimidin-4-yl]-5-(1-methylpyrazol-4-yl)-1H-indazole?
The IUPAC name of 3-[6-(3,3-difluoropiperidin-1-yl)pyrimidin-4-yl]-5-(1-methylpyrazol-4-yl)-1H-indazole (CID 90398461) is 3-[6-(3,3-difluoropiperidin-1-yl)pyrimidin-4-yl]-5-(1-methylpyrazol-4-yl)-1H-indazole.
What is the SMILES notation for 3-[6-(3,3-difluoropiperidin-1-yl)pyrimidin-4-yl]-5-(1-methylpyrazol-4-yl)-1H-indazole?
The canonical SMILES for 3-[6-(3,3-difluoropiperidin-1-yl)pyrimidin-4-yl]-5-(1-methylpyrazol-4-yl)-1H-indazole is Cn1cc(-c2ccc3[nH]nc(-c4cc(N5CCCC(F)(F)C5)ncn4)c3c2)cn1.
What is the InChIKey of 3-[6-(3,3-difluoropiperidin-1-yl)pyrimidin-4-yl]-5-(1-methylpyrazol-4-yl)-1H-indazole?
The InChIKey is NPYLAKZPDVOKJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F2N7/c1-28-10-14(9-25-28)13-3-4-16-15(7-13)19(27-26-16)17-8-18(24-12-23-17)29-6-2-5-20(21,22)11-29/h3-4,7-10,12H,2,5-6,11H2,1H3,(H,26,27).
What are the key properties of 3-[6-(3,3-difluoropiperidin-1-yl)pyrimidin-4-yl]-5-(1-methylpyrazol-4-yl)-1H-indazole?
3-[6-(3,3-difluoropiperidin-1-yl)pyrimidin-4-yl]-5-(1-methylpyrazol-4-yl)-1H-indazole has a molecular weight of 395.42 g/mol, XLogP of 3.66, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(3,3-difluoropiperidin-1-yl)pyrimidin-4-yl]-5-(1-methylpyrazol-4-yl)-1H-indazole is sourced from PubChem (CID 90398461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).