6-(difluoromethyl)-3-[[1-[(5-methyl-1H-pyrazol-3-yl)methyl]piperidin-4-yl]methyl]pyrimidin-4-one

C16H21F2N5O — CID 126944073

IUPAC6-(difluoromethyl)-3-[[1-[(5-methyl-1H-pyrazol-3-yl)methyl]piperidin-4-yl]methyl]pyrimidin-4-one
SMILESCc1cc(CN2CCC(Cn3cnc(C(F)F)cc3=O)CC2)n[nH]1
InChIInChI=1S/C16H21F2N5O/c1-11-6-13(21-20-11)9-22-4-2-12(3-5-22)8-23-10-19-14(16(17)18)7-15(23)24/h6-7,10,12,16H,2-5,8-9H2,1H3,(H,20,21)
InChIKeyREWNMDZDHGPHCX-UHFFFAOYSA-N
MW337.37 g/mol
LogP2.12
Rot. Bonds5

About 6-(difluoromethyl)-3-[[1-[(5-methyl-1H-pyrazol-3-yl)methyl]piperidin-4-yl]methyl]pyrimidin-4-one

6-(difluoromethyl)-3-[[1-[(5-methyl-1H-pyrazol-3-yl)methyl]piperidin-4-yl]methyl]pyrimidin-4-one (PubChem CID 126944073) has the molecular formula C16H21F2N5O and a molecular weight of 337.37 g/mol. Its IUPAC name is 6-(difluoromethyl)-3-[[1-[(5-methyl-1H-pyrazol-3-yl)methyl]piperidin-4-yl]methyl]pyrimidin-4-one.

Molecular Properties

Compound Name6-(difluoromethyl)-3-[[1-[(5-methyl-1H-pyrazol-3-yl)methyl]piperidin-4-yl]methyl]pyrimidin-4-one
PubChem CID126944073
Molecular FormulaC16H21F2N5O
Molecular Weight337.37 g/mol
Exact Mass337.17
IUPAC Name6-(difluoromethyl)-3-[[1-[(5-methyl-1H-pyrazol-3-yl)methyl]piperidin-4-yl]methyl]pyrimidin-4-one
SMILESCc1cc(CN2CCC(Cn3cnc(C(F)F)cc3=O)CC2)n[nH]1
InChIInChI=1S/C16H21F2N5O/c1-11-6-13(21-20-11)9-22-4-2-12(3-5-22)8-23-10-19-14(16(17)18)7-15(23)24/h6-7,10,12,16H,2-5,8-9H2,1H3,(H,20,21)
InChIKeyREWNMDZDHGPHCX-UHFFFAOYSA-N
XLogP2.12
TPSA66.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.37
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(difluoromethyl)-3-[[1-[(5-methyl-1H-pyrazol-3-yl)methyl]piperidin-4-yl]methyl]pyrimidin-4-one?
The IUPAC name of 6-(difluoromethyl)-3-[[1-[(5-methyl-1H-pyrazol-3-yl)methyl]piperidin-4-yl]methyl]pyrimidin-4-one (CID 126944073) is 6-(difluoromethyl)-3-[[1-[(5-methyl-1H-pyrazol-3-yl)methyl]piperidin-4-yl]methyl]pyrimidin-4-one.
What is the SMILES notation for 6-(difluoromethyl)-3-[[1-[(5-methyl-1H-pyrazol-3-yl)methyl]piperidin-4-yl]methyl]pyrimidin-4-one?
The canonical SMILES for 6-(difluoromethyl)-3-[[1-[(5-methyl-1H-pyrazol-3-yl)methyl]piperidin-4-yl]methyl]pyrimidin-4-one is Cc1cc(CN2CCC(Cn3cnc(C(F)F)cc3=O)CC2)n[nH]1.
What is the InChIKey of 6-(difluoromethyl)-3-[[1-[(5-methyl-1H-pyrazol-3-yl)methyl]piperidin-4-yl]methyl]pyrimidin-4-one?
The InChIKey is REWNMDZDHGPHCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F2N5O/c1-11-6-13(21-20-11)9-22-4-2-12(3-5-22)8-23-10-19-14(16(17)18)7-15(23)24/h6-7,10,12,16H,2-5,8-9H2,1H3,(H,20,21).
What are the key properties of 6-(difluoromethyl)-3-[[1-[(5-methyl-1H-pyrazol-3-yl)methyl]piperidin-4-yl]methyl]pyrimidin-4-one?
6-(difluoromethyl)-3-[[1-[(5-methyl-1H-pyrazol-3-yl)methyl]piperidin-4-yl]methyl]pyrimidin-4-one has a molecular weight of 337.37 g/mol, XLogP of 2.12, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(difluoromethyl)-3-[[1-[(5-methyl-1H-pyrazol-3-yl)methyl]piperidin-4-yl]methyl]pyrimidin-4-one is sourced from PubChem (CID 126944073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).