4-[[3-(difluoromethyl)-1-methylpyrazol-4-yl]methyl]-1-(6-fluoro-2-pyridinyl)-2-methylpiperazine

C16H20F3N5 — CID 172904932

IUPAC4-[[3-(difluoromethyl)-1-methylpyrazol-4-yl]methyl]-1-(6-fluoro-2-pyridinyl)-2-methylpiperazine
SMILESCC1CN(Cc2cn(C)nc2C(F)F)CCN1c1cccc(F)n1
InChIInChI=1S/C16H20F3N5/c1-11-8-23(10-12-9-22(2)21-15(12)16(18)19)6-7-24(11)14-5-3-4-13(17)20-14/h3-5,9,11,16H,6-8,10H2,1-2H3
InChIKeyFTOJECQWZMETMJ-UHFFFAOYSA-N
MW339.37 g/mol
LogP2.60
Rot. Bonds4

About 4-[[3-(difluoromethyl)-1-methylpyrazol-4-yl]methyl]-1-(6-fluoro-2-pyridinyl)-2-methylpiperazine

4-[[3-(difluoromethyl)-1-methylpyrazol-4-yl]methyl]-1-(6-fluoro-2-pyridinyl)-2-methylpiperazine (PubChem CID 172904932) has the molecular formula C16H20F3N5 and a molecular weight of 339.37 g/mol. Its IUPAC name is 4-[[3-(difluoromethyl)-1-methylpyrazol-4-yl]methyl]-1-(6-fluoro-2-pyridinyl)-2-methylpiperazine.

Molecular Properties

Compound Name4-[[3-(difluoromethyl)-1-methylpyrazol-4-yl]methyl]-1-(6-fluoro-2-pyridinyl)-2-methylpiperazine
PubChem CID172904932
Molecular FormulaC16H20F3N5
Molecular Weight339.37 g/mol
Exact Mass339.17
IUPAC Name4-[[3-(difluoromethyl)-1-methylpyrazol-4-yl]methyl]-1-(6-fluoro-2-pyridinyl)-2-methylpiperazine
SMILESCC1CN(Cc2cn(C)nc2C(F)F)CCN1c1cccc(F)n1
InChIInChI=1S/C16H20F3N5/c1-11-8-23(10-12-9-22(2)21-15(12)16(18)19)6-7-24(11)14-5-3-4-13(17)20-14/h3-5,9,11,16H,6-8,10H2,1-2H3
InChIKeyFTOJECQWZMETMJ-UHFFFAOYSA-N
XLogP2.60
TPSA37.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.37
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

1-[4-(6-fluoro-2-pyridinyl)-3-methylpiperazin-1-yl]propan-2-ol
CID 171999652
N-tert-butyl-2-[4-(6-fluoro-2-pyridinyl)-3-methylpiperazin-1-yl]acetamide
CID 172904884
(2R)-2-methyl-4-[[1-methyl-3-(1-methylpyrrol-2-yl)pyrazol-4-yl]methyl]-1-[5-(trifluoromethyl)-2-pyridinyl]piperazine
CID 68966582
3-(difluoromethyl)-1-methyl-4-[[3-(phenylsulfanylmethyl)pyrrolidin-1-yl]methyl]pyrazole
CID 86796784
2-[4-(6-fluoro-2-pyridinyl)-3-methylpiperazin-1-yl]cyclobutan-1-ol
CID 171999653
2-(2,4-dimethylpiperidin-1-yl)-6-fluoropyridine
CID 62330409
5-[4-[[3-(difluoromethyl)-1-methylpyrazol-4-yl]methyl]piperazin-1-yl]-2-methylpyridazin-3-one
CID 171993178
4-[4-[[3-(difluoromethyl)-1-methylpyrazol-4-yl]methyl]piperazin-1-yl]-6-(trifluoromethyl)pyrimidine
CID 171993559
1-ethyl-4-(6-fluoro-2-pyridinyl)piperazine
CID 61230129
2-(4-benzyl-2-methylpiperazin-1-yl)-4,6-dichloro-1,3,5-triazine
CID 130766041
4-(4-benzyl-2-methylpiperazin-1-yl)-6-ethyl-2-methylpyrimidine
CID 133460996
2-[4-(6-fluoro-2-pyridinyl)piperazin-1-yl]-N,N-dimethylethanamine
CID 55128004

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(difluoromethyl)-1-methylpyrazol-4-yl]methyl]-1-(6-fluoro-2-pyridinyl)-2-methylpiperazine?
The IUPAC name of 4-[[3-(difluoromethyl)-1-methylpyrazol-4-yl]methyl]-1-(6-fluoro-2-pyridinyl)-2-methylpiperazine (CID 172904932) is 4-[[3-(difluoromethyl)-1-methylpyrazol-4-yl]methyl]-1-(6-fluoro-2-pyridinyl)-2-methylpiperazine.
What is the SMILES notation for 4-[[3-(difluoromethyl)-1-methylpyrazol-4-yl]methyl]-1-(6-fluoro-2-pyridinyl)-2-methylpiperazine?
The canonical SMILES for 4-[[3-(difluoromethyl)-1-methylpyrazol-4-yl]methyl]-1-(6-fluoro-2-pyridinyl)-2-methylpiperazine is CC1CN(Cc2cn(C)nc2C(F)F)CCN1c1cccc(F)n1.
What is the InChIKey of 4-[[3-(difluoromethyl)-1-methylpyrazol-4-yl]methyl]-1-(6-fluoro-2-pyridinyl)-2-methylpiperazine?
The InChIKey is FTOJECQWZMETMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F3N5/c1-11-8-23(10-12-9-22(2)21-15(12)16(18)19)6-7-24(11)14-5-3-4-13(17)20-14/h3-5,9,11,16H,6-8,10H2,1-2H3.
What are the key properties of 4-[[3-(difluoromethyl)-1-methylpyrazol-4-yl]methyl]-1-(6-fluoro-2-pyridinyl)-2-methylpiperazine?
4-[[3-(difluoromethyl)-1-methylpyrazol-4-yl]methyl]-1-(6-fluoro-2-pyridinyl)-2-methylpiperazine has a molecular weight of 339.37 g/mol, XLogP of 2.60, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(difluoromethyl)-1-methylpyrazol-4-yl]methyl]-1-(6-fluoro-2-pyridinyl)-2-methylpiperazine is sourced from PubChem (CID 172904932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).