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

C20H20F2N6O2 — CID 11611354

IUPAC(4,4-difluoropiperidin-1-yl)-[1-(6-methoxypyridazin-3-yl)-5-(6-methyl-3-pyridinyl)pyrazol-3-yl]methanone
SMILESCOc1ccc(-n2nc(C(=O)N3CCC(F)(F)CC3)cc2-c2ccc(C)nc2)nn1
InChIInChI=1S/C20H20F2N6O2/c1-13-3-4-14(12-23-13)16-11-15(19(29)27-9-7-20(21,22)8-10-27)26-28(16)17-5-6-18(30-2)25-24-17/h3-6,11-12H,7-10H2,1-2H3
InChIKeyMRFJVEQEHSQTCE-UHFFFAOYSA-N
MW414.42 g/mol
LogP2.91
Rot. Bonds4

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

(4,4-difluoropiperidin-1-yl)-[1-(6-methoxypyridazin-3-yl)-5-(6-methyl-3-pyridinyl)pyrazol-3-yl]methanone (PubChem CID 11611354) has the molecular formula C20H20F2N6O2 and a molecular weight of 414.42 g/mol. Its IUPAC name is (4,4-difluoropiperidin-1-yl)-[1-(6-methoxypyridazin-3-yl)-5-(6-methyl-3-pyridinyl)pyrazol-3-yl]methanone.

Molecular Properties

Compound Name(4,4-difluoropiperidin-1-yl)-[1-(6-methoxypyridazin-3-yl)-5-(6-methyl-3-pyridinyl)pyrazol-3-yl]methanone
PubChem CID11611354
Molecular FormulaC20H20F2N6O2
Molecular Weight414.42 g/mol
Exact Mass414.16
IUPAC Name(4,4-difluoropiperidin-1-yl)-[1-(6-methoxypyridazin-3-yl)-5-(6-methyl-3-pyridinyl)pyrazol-3-yl]methanone
SMILESCOc1ccc(-n2nc(C(=O)N3CCC(F)(F)CC3)cc2-c2ccc(C)nc2)nn1
InChIInChI=1S/C20H20F2N6O2/c1-13-3-4-14(12-23-13)16-11-15(19(29)27-9-7-20(21,22)8-10-27)26-28(16)17-5-6-18(30-2)25-24-17/h3-6,11-12H,7-10H2,1-2H3
InChIKeyMRFJVEQEHSQTCE-UHFFFAOYSA-N
XLogP2.91
TPSA86.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.42
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (4,4-difluoropiperidin-1-yl)-[1-(6-methoxypyridazin-3-yl)-5-(6-methyl-3-pyridinyl)pyrazol-3-yl]methanone?
The IUPAC name of (4,4-difluoropiperidin-1-yl)-[1-(6-methoxypyridazin-3-yl)-5-(6-methyl-3-pyridinyl)pyrazol-3-yl]methanone (CID 11611354) is (4,4-difluoropiperidin-1-yl)-[1-(6-methoxypyridazin-3-yl)-5-(6-methyl-3-pyridinyl)pyrazol-3-yl]methanone.
What is the SMILES notation for (4,4-difluoropiperidin-1-yl)-[1-(6-methoxypyridazin-3-yl)-5-(6-methyl-3-pyridinyl)pyrazol-3-yl]methanone?
The canonical SMILES for (4,4-difluoropiperidin-1-yl)-[1-(6-methoxypyridazin-3-yl)-5-(6-methyl-3-pyridinyl)pyrazol-3-yl]methanone is COc1ccc(-n2nc(C(=O)N3CCC(F)(F)CC3)cc2-c2ccc(C)nc2)nn1.
What is the InChIKey of (4,4-difluoropiperidin-1-yl)-[1-(6-methoxypyridazin-3-yl)-5-(6-methyl-3-pyridinyl)pyrazol-3-yl]methanone?
The InChIKey is MRFJVEQEHSQTCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F2N6O2/c1-13-3-4-14(12-23-13)16-11-15(19(29)27-9-7-20(21,22)8-10-27)26-28(16)17-5-6-18(30-2)25-24-17/h3-6,11-12H,7-10H2,1-2H3.
What are the key properties of (4,4-difluoropiperidin-1-yl)-[1-(6-methoxypyridazin-3-yl)-5-(6-methyl-3-pyridinyl)pyrazol-3-yl]methanone?
(4,4-difluoropiperidin-1-yl)-[1-(6-methoxypyridazin-3-yl)-5-(6-methyl-3-pyridinyl)pyrazol-3-yl]methanone has a molecular weight of 414.42 g/mol, XLogP of 2.91, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4-difluoropiperidin-1-yl)-[1-(6-methoxypyridazin-3-yl)-5-(6-methyl-3-pyridinyl)pyrazol-3-yl]methanone is sourced from PubChem (CID 11611354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).