N-[[5-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl]-N-methyl-1-[1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl]methanamine

C23H29FN4O — CID 42094171

IUPACN-[[5-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl]-N-methyl-1-[1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl]methanamine
SMILESCc1ccc(CN2CCC(CN(C)Cc3cn[nH]c3-c3cccc(F)c3)CC2)o1
InChIInChI=1S/C23H29FN4O/c1-17-6-7-22(29-17)16-28-10-8-18(9-11-28)14-27(2)15-20-13-25-26-23(20)19-4-3-5-21(24)12-19/h3-7,12-13,18H,8-11,14-16H2,1-2H3,(H,25,26)
InChIKeyFKOZZRWPMCYYJJ-UHFFFAOYSA-N
MW396.51 g/mol
LogP4.46
Rot. Bonds7

About N-[[5-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl]-N-methyl-1-[1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl]methanamine

N-[[5-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl]-N-methyl-1-[1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl]methanamine (PubChem CID 42094171) has the molecular formula C23H29FN4O and a molecular weight of 396.51 g/mol. Its IUPAC name is N-[[5-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl]-N-methyl-1-[1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl]methanamine.

Molecular Properties

Compound NameN-[[5-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl]-N-methyl-1-[1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl]methanamine
PubChem CID42094171
Molecular FormulaC23H29FN4O
Molecular Weight396.51 g/mol
Exact Mass396.23
IUPAC NameN-[[5-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl]-N-methyl-1-[1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl]methanamine
SMILESCc1ccc(CN2CCC(CN(C)Cc3cn[nH]c3-c3cccc(F)c3)CC2)o1
InChIInChI=1S/C23H29FN4O/c1-17-6-7-22(29-17)16-28-10-8-18(9-11-28)14-27(2)15-20-13-25-26-23(20)19-4-3-5-21(24)12-19/h3-7,12-13,18H,8-11,14-16H2,1-2H3,(H,25,26)
InChIKeyFKOZZRWPMCYYJJ-UHFFFAOYSA-N
XLogP4.46
TPSA48.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.51
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[5-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl]-N-methyl-1-[1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl]methanamine?
The IUPAC name of N-[[5-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl]-N-methyl-1-[1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl]methanamine (CID 42094171) is N-[[5-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl]-N-methyl-1-[1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl]methanamine.
What is the SMILES notation for N-[[5-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl]-N-methyl-1-[1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl]methanamine?
The canonical SMILES for N-[[5-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl]-N-methyl-1-[1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl]methanamine is Cc1ccc(CN2CCC(CN(C)Cc3cn[nH]c3-c3cccc(F)c3)CC2)o1.
What is the InChIKey of N-[[5-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl]-N-methyl-1-[1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl]methanamine?
The InChIKey is FKOZZRWPMCYYJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29FN4O/c1-17-6-7-22(29-17)16-28-10-8-18(9-11-28)14-27(2)15-20-13-25-26-23(20)19-4-3-5-21(24)12-19/h3-7,12-13,18H,8-11,14-16H2,1-2H3,(H,25,26).
What are the key properties of N-[[5-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl]-N-methyl-1-[1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl]methanamine?
N-[[5-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl]-N-methyl-1-[1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl]methanamine has a molecular weight of 396.51 g/mol, XLogP of 4.46, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl]-N-methyl-1-[1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl]methanamine is sourced from PubChem (CID 42094171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).