N-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]-1-pyridin-3-yl-N-(thiophen-2-ylmethyl)methanamine;hydrochloride

C21H20ClFN4S — CID 171667182

IUPACN-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]-1-pyridin-3-yl-N-(thiophen-2-ylmethyl)methanamine;hydrochloride
SMILESCl.Fc1ccc(-n2cc(CN(Cc3cccnc3)Cc3cccs3)cn2)cc1
InChIInChI=1S/C21H19FN4S.ClH/c22-19-5-7-20(8-6-19)26-15-18(12-24-26)14-25(16-21-4-2-10-27-21)13-17-3-1-9-23-11-17;/h1-12,15H,13-14,16H2;1H
InChIKeyVXUAAQYQLUWTHD-UHFFFAOYSA-N
MW414.94 g/mol
LogP5.09
Rot. Bonds7

About N-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]-1-pyridin-3-yl-N-(thiophen-2-ylmethyl)methanamine;hydrochloride

N-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]-1-pyridin-3-yl-N-(thiophen-2-ylmethyl)methanamine;hydrochloride (PubChem CID 171667182) has the molecular formula C21H20ClFN4S and a molecular weight of 414.94 g/mol. Its IUPAC name is N-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]-1-pyridin-3-yl-N-(thiophen-2-ylmethyl)methanamine;hydrochloride.

Molecular Properties

Compound NameN-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]-1-pyridin-3-yl-N-(thiophen-2-ylmethyl)methanamine;hydrochloride
PubChem CID171667182
Molecular FormulaC21H20ClFN4S
Molecular Weight414.94 g/mol
Exact Mass414.11
IUPAC NameN-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]-1-pyridin-3-yl-N-(thiophen-2-ylmethyl)methanamine;hydrochloride
SMILESCl.Fc1ccc(-n2cc(CN(Cc3cccnc3)Cc3cccs3)cn2)cc1
InChIInChI=1S/C21H19FN4S.ClH/c22-19-5-7-20(8-6-19)26-15-18(12-24-26)14-25(16-21-4-2-10-27-21)13-17-3-1-9-23-11-17;/h1-12,15H,13-14,16H2;1H
InChIKeyVXUAAQYQLUWTHD-UHFFFAOYSA-N
XLogP5.09
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.94
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]-1-pyridin-3-yl-N-(thiophen-2-ylmethyl)methanamine;hydrochloride?
The IUPAC name of N-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]-1-pyridin-3-yl-N-(thiophen-2-ylmethyl)methanamine;hydrochloride (CID 171667182) is N-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]-1-pyridin-3-yl-N-(thiophen-2-ylmethyl)methanamine;hydrochloride.
What is the SMILES notation for N-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]-1-pyridin-3-yl-N-(thiophen-2-ylmethyl)methanamine;hydrochloride?
The canonical SMILES for N-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]-1-pyridin-3-yl-N-(thiophen-2-ylmethyl)methanamine;hydrochloride is Cl.Fc1ccc(-n2cc(CN(Cc3cccnc3)Cc3cccs3)cn2)cc1.
What is the InChIKey of N-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]-1-pyridin-3-yl-N-(thiophen-2-ylmethyl)methanamine;hydrochloride?
The InChIKey is VXUAAQYQLUWTHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN4S.ClH/c22-19-5-7-20(8-6-19)26-15-18(12-24-26)14-25(16-21-4-2-10-27-21)13-17-3-1-9-23-11-17;/h1-12,15H,13-14,16H2;1H.
What are the key properties of N-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]-1-pyridin-3-yl-N-(thiophen-2-ylmethyl)methanamine;hydrochloride?
N-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]-1-pyridin-3-yl-N-(thiophen-2-ylmethyl)methanamine;hydrochloride has a molecular weight of 414.94 g/mol, XLogP of 5.09, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]-1-pyridin-3-yl-N-(thiophen-2-ylmethyl)methanamine;hydrochloride is sourced from PubChem (CID 171667182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).