(4,4-difluoropiperidin-1-yl)-[5-[5-(hydroxymethyl)-2-pyridinyl]-1-pyridin-3-ylpyrazol-3-yl]methanone

C20H19F2N5O2 — CID 59684369

IUPAC(4,4-difluoropiperidin-1-yl)-[5-[5-(hydroxymethyl)-2-pyridinyl]-1-pyridin-3-ylpyrazol-3-yl]methanone
SMILESO=C(c1cc(-c2ccc(CO)cn2)n(-c2cccnc2)n1)N1CCC(F)(F)CC1
InChIInChI=1S/C20H19F2N5O2/c21-20(22)5-8-26(9-6-20)19(29)17-10-18(16-4-3-14(13-28)11-24-16)27(25-17)15-2-1-7-23-12-15/h1-4,7,10-12,28H,5-6,8-9,13H2
InChIKeyYJBXHRWMOQCDGI-UHFFFAOYSA-N
MW399.40 g/mol
LogP2.69
Rot. Bonds4

About (4,4-difluoropiperidin-1-yl)-[5-[5-(hydroxymethyl)-2-pyridinyl]-1-pyridin-3-ylpyrazol-3-yl]methanone

(4,4-difluoropiperidin-1-yl)-[5-[5-(hydroxymethyl)-2-pyridinyl]-1-pyridin-3-ylpyrazol-3-yl]methanone (PubChem CID 59684369) has the molecular formula C20H19F2N5O2 and a molecular weight of 399.40 g/mol. Its IUPAC name is (4,4-difluoropiperidin-1-yl)-[5-[5-(hydroxymethyl)-2-pyridinyl]-1-pyridin-3-ylpyrazol-3-yl]methanone.

Molecular Properties

Compound Name(4,4-difluoropiperidin-1-yl)-[5-[5-(hydroxymethyl)-2-pyridinyl]-1-pyridin-3-ylpyrazol-3-yl]methanone
PubChem CID59684369
Molecular FormulaC20H19F2N5O2
Molecular Weight399.40 g/mol
Exact Mass399.15
IUPAC Name(4,4-difluoropiperidin-1-yl)-[5-[5-(hydroxymethyl)-2-pyridinyl]-1-pyridin-3-ylpyrazol-3-yl]methanone
SMILESO=C(c1cc(-c2ccc(CO)cn2)n(-c2cccnc2)n1)N1CCC(F)(F)CC1
InChIInChI=1S/C20H19F2N5O2/c21-20(22)5-8-26(9-6-20)19(29)17-10-18(16-4-3-14(13-28)11-24-16)27(25-17)15-2-1-7-23-12-15/h1-4,7,10-12,28H,5-6,8-9,13H2
InChIKeyYJBXHRWMOQCDGI-UHFFFAOYSA-N
XLogP2.69
TPSA84.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.40
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4,4-difluoropiperidin-1-yl)-[5-[5-(hydroxymethyl)-2-pyridinyl]-1-pyridin-3-ylpyrazol-3-yl]methanone?
The IUPAC name of (4,4-difluoropiperidin-1-yl)-[5-[5-(hydroxymethyl)-2-pyridinyl]-1-pyridin-3-ylpyrazol-3-yl]methanone (CID 59684369) is (4,4-difluoropiperidin-1-yl)-[5-[5-(hydroxymethyl)-2-pyridinyl]-1-pyridin-3-ylpyrazol-3-yl]methanone.
What is the SMILES notation for (4,4-difluoropiperidin-1-yl)-[5-[5-(hydroxymethyl)-2-pyridinyl]-1-pyridin-3-ylpyrazol-3-yl]methanone?
The canonical SMILES for (4,4-difluoropiperidin-1-yl)-[5-[5-(hydroxymethyl)-2-pyridinyl]-1-pyridin-3-ylpyrazol-3-yl]methanone is O=C(c1cc(-c2ccc(CO)cn2)n(-c2cccnc2)n1)N1CCC(F)(F)CC1.
What is the InChIKey of (4,4-difluoropiperidin-1-yl)-[5-[5-(hydroxymethyl)-2-pyridinyl]-1-pyridin-3-ylpyrazol-3-yl]methanone?
The InChIKey is YJBXHRWMOQCDGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F2N5O2/c21-20(22)5-8-26(9-6-20)19(29)17-10-18(16-4-3-14(13-28)11-24-16)27(25-17)15-2-1-7-23-12-15/h1-4,7,10-12,28H,5-6,8-9,13H2.
What are the key properties of (4,4-difluoropiperidin-1-yl)-[5-[5-(hydroxymethyl)-2-pyridinyl]-1-pyridin-3-ylpyrazol-3-yl]methanone?
(4,4-difluoropiperidin-1-yl)-[5-[5-(hydroxymethyl)-2-pyridinyl]-1-pyridin-3-ylpyrazol-3-yl]methanone has a molecular weight of 399.40 g/mol, XLogP of 2.69, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4-difluoropiperidin-1-yl)-[5-[5-(hydroxymethyl)-2-pyridinyl]-1-pyridin-3-ylpyrazol-3-yl]methanone is sourced from PubChem (CID 59684369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).