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

C20H17F2N5O — CID 90398577

IUPAC3-[6-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]-5-(furan-3-yl)-1H-indazole
SMILESFC1(F)CCN(c2cc(-c3n[nH]c4ccc(-c5ccoc5)cc34)ncn2)CC1
InChIInChI=1S/C20H17F2N5O/c21-20(22)4-6-27(7-5-20)18-10-17(23-12-24-18)19-15-9-13(14-3-8-28-11-14)1-2-16(15)25-26-19/h1-3,8-12H,4-7H2,(H,25,26)
InChIKeyIYITYXHAJQSYLI-UHFFFAOYSA-N
MW381.39 g/mol
LogP4.52
Rot. Bonds3

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

3-[6-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]-5-(furan-3-yl)-1H-indazole (PubChem CID 90398577) has the molecular formula C20H17F2N5O and a molecular weight of 381.39 g/mol. Its IUPAC name is 3-[6-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]-5-(furan-3-yl)-1H-indazole.

Molecular Properties

Compound Name3-[6-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]-5-(furan-3-yl)-1H-indazole
PubChem CID90398577
Molecular FormulaC20H17F2N5O
Molecular Weight381.39 g/mol
Exact Mass381.14
IUPAC Name3-[6-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]-5-(furan-3-yl)-1H-indazole
SMILESFC1(F)CCN(c2cc(-c3n[nH]c4ccc(-c5ccoc5)cc34)ncn2)CC1
InChIInChI=1S/C20H17F2N5O/c21-20(22)4-6-27(7-5-20)18-10-17(23-12-24-18)19-15-9-13(14-3-8-28-11-14)1-2-16(15)25-26-19/h1-3,8-12H,4-7H2,(H,25,26)
InChIKeyIYITYXHAJQSYLI-UHFFFAOYSA-N
XLogP4.52
TPSA70.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.39
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[6-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]-5-(furan-3-yl)-1H-indazole?
The IUPAC name of 3-[6-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]-5-(furan-3-yl)-1H-indazole (CID 90398577) is 3-[6-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]-5-(furan-3-yl)-1H-indazole.
What is the SMILES notation for 3-[6-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]-5-(furan-3-yl)-1H-indazole?
The canonical SMILES for 3-[6-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]-5-(furan-3-yl)-1H-indazole is FC1(F)CCN(c2cc(-c3n[nH]c4ccc(-c5ccoc5)cc34)ncn2)CC1.
What is the InChIKey of 3-[6-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]-5-(furan-3-yl)-1H-indazole?
The InChIKey is IYITYXHAJQSYLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F2N5O/c21-20(22)4-6-27(7-5-20)18-10-17(23-12-24-18)19-15-9-13(14-3-8-28-11-14)1-2-16(15)25-26-19/h1-3,8-12H,4-7H2,(H,25,26).
What are the key properties of 3-[6-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]-5-(furan-3-yl)-1H-indazole?
3-[6-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]-5-(furan-3-yl)-1H-indazole has a molecular weight of 381.39 g/mol, XLogP of 4.52, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]-5-(furan-3-yl)-1H-indazole is sourced from PubChem (CID 90398577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).