(4,4-difluoropiperidin-1-yl)-[5-[5-(hydroxymethyl)-2-pyridinyl]-1-(6-methyl-3-pyridinyl)pyrazol-3-yl]methanone

C21H21F2N5O2 — CID 59003571

IUPAC(4,4-difluoropiperidin-1-yl)-[5-[5-(hydroxymethyl)-2-pyridinyl]-1-(6-methyl-3-pyridinyl)pyrazol-3-yl]methanone
SMILESCc1ccc(-n2nc(C(=O)N3CCC(F)(F)CC3)cc2-c2ccc(CO)cn2)cn1
InChIInChI=1S/C21H21F2N5O2/c1-14-2-4-16(12-24-14)28-19(17-5-3-15(13-29)11-25-17)10-18(26-28)20(30)27-8-6-21(22,23)7-9-27/h2-5,10-12,29H,6-9,13H2,1H3
InChIKeyLIQBVTXTJUGJPK-UHFFFAOYSA-N
MW413.43 g/mol
LogP3.00
Rot. Bonds4

About (4,4-difluoropiperidin-1-yl)-[5-[5-(hydroxymethyl)-2-pyridinyl]-1-(6-methyl-3-pyridinyl)pyrazol-3-yl]methanone

(4,4-difluoropiperidin-1-yl)-[5-[5-(hydroxymethyl)-2-pyridinyl]-1-(6-methyl-3-pyridinyl)pyrazol-3-yl]methanone (PubChem CID 59003571) has the molecular formula C21H21F2N5O2 and a molecular weight of 413.43 g/mol. Its IUPAC name is (4,4-difluoropiperidin-1-yl)-[5-[5-(hydroxymethyl)-2-pyridinyl]-1-(6-methyl-3-pyridinyl)pyrazol-3-yl]methanone.

Molecular Properties

Compound Name(4,4-difluoropiperidin-1-yl)-[5-[5-(hydroxymethyl)-2-pyridinyl]-1-(6-methyl-3-pyridinyl)pyrazol-3-yl]methanone
PubChem CID59003571
Molecular FormulaC21H21F2N5O2
Molecular Weight413.43 g/mol
Exact Mass413.17
IUPAC Name(4,4-difluoropiperidin-1-yl)-[5-[5-(hydroxymethyl)-2-pyridinyl]-1-(6-methyl-3-pyridinyl)pyrazol-3-yl]methanone
SMILESCc1ccc(-n2nc(C(=O)N3CCC(F)(F)CC3)cc2-c2ccc(CO)cn2)cn1
InChIInChI=1S/C21H21F2N5O2/c1-14-2-4-16(12-24-14)28-19(17-5-3-15(13-29)11-25-17)10-18(26-28)20(30)27-8-6-21(22,23)7-9-27/h2-5,10-12,29H,6-9,13H2,1H3
InChIKeyLIQBVTXTJUGJPK-UHFFFAOYSA-N
XLogP3.00
TPSA84.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.43
LogP ≤ 53.00
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-(6-methyl-3-pyridinyl)pyrazol-3-yl]methanone?
The IUPAC name of (4,4-difluoropiperidin-1-yl)-[5-[5-(hydroxymethyl)-2-pyridinyl]-1-(6-methyl-3-pyridinyl)pyrazol-3-yl]methanone (CID 59003571) is (4,4-difluoropiperidin-1-yl)-[5-[5-(hydroxymethyl)-2-pyridinyl]-1-(6-methyl-3-pyridinyl)pyrazol-3-yl]methanone.
What is the SMILES notation for (4,4-difluoropiperidin-1-yl)-[5-[5-(hydroxymethyl)-2-pyridinyl]-1-(6-methyl-3-pyridinyl)pyrazol-3-yl]methanone?
The canonical SMILES for (4,4-difluoropiperidin-1-yl)-[5-[5-(hydroxymethyl)-2-pyridinyl]-1-(6-methyl-3-pyridinyl)pyrazol-3-yl]methanone is Cc1ccc(-n2nc(C(=O)N3CCC(F)(F)CC3)cc2-c2ccc(CO)cn2)cn1.
What is the InChIKey of (4,4-difluoropiperidin-1-yl)-[5-[5-(hydroxymethyl)-2-pyridinyl]-1-(6-methyl-3-pyridinyl)pyrazol-3-yl]methanone?
The InChIKey is LIQBVTXTJUGJPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F2N5O2/c1-14-2-4-16(12-24-14)28-19(17-5-3-15(13-29)11-25-17)10-18(26-28)20(30)27-8-6-21(22,23)7-9-27/h2-5,10-12,29H,6-9,13H2,1H3.
What are the key properties of (4,4-difluoropiperidin-1-yl)-[5-[5-(hydroxymethyl)-2-pyridinyl]-1-(6-methyl-3-pyridinyl)pyrazol-3-yl]methanone?
(4,4-difluoropiperidin-1-yl)-[5-[5-(hydroxymethyl)-2-pyridinyl]-1-(6-methyl-3-pyridinyl)pyrazol-3-yl]methanone has a molecular weight of 413.43 g/mol, XLogP of 3.00, 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-(6-methyl-3-pyridinyl)pyrazol-3-yl]methanone is sourced from PubChem (CID 59003571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).