N-[[1-(2,4-difluorophenyl)-3-(2-methylphenyl)pyrazol-4-yl]methyl]-1-[1-(2-methoxyethyl)piperidin-4-yl]methanamine

C26H32F2N4O — CID 72545820

IUPACN-[[1-(2,4-difluorophenyl)-3-(2-methylphenyl)pyrazol-4-yl]methyl]-1-[1-(2-methoxyethyl)piperidin-4-yl]methanamine
SMILESCOCCN1CCC(CNCc2cn(-c3ccc(F)cc3F)nc2-c2ccccc2C)CC1
InChIInChI=1S/C26H32F2N4O/c1-19-5-3-4-6-23(19)26-21(18-32(30-26)25-8-7-22(27)15-24(25)28)17-29-16-20-9-11-31(12-10-20)13-14-33-2/h3-8,15,18,20,29H,9-14,16-17H2,1-2H3
InChIKeyOGZSHFATLHYIDC-UHFFFAOYSA-N
MW454.57 g/mol
LogP4.57
Rot. Bonds9

About N-[[1-(2,4-difluorophenyl)-3-(2-methylphenyl)pyrazol-4-yl]methyl]-1-[1-(2-methoxyethyl)piperidin-4-yl]methanamine

N-[[1-(2,4-difluorophenyl)-3-(2-methylphenyl)pyrazol-4-yl]methyl]-1-[1-(2-methoxyethyl)piperidin-4-yl]methanamine (PubChem CID 72545820) has the molecular formula C26H32F2N4O and a molecular weight of 454.57 g/mol. Its IUPAC name is N-[[1-(2,4-difluorophenyl)-3-(2-methylphenyl)pyrazol-4-yl]methyl]-1-[1-(2-methoxyethyl)piperidin-4-yl]methanamine.

Molecular Properties

Compound NameN-[[1-(2,4-difluorophenyl)-3-(2-methylphenyl)pyrazol-4-yl]methyl]-1-[1-(2-methoxyethyl)piperidin-4-yl]methanamine
PubChem CID72545820
Molecular FormulaC26H32F2N4O
Molecular Weight454.57 g/mol
Exact Mass454.25
IUPAC NameN-[[1-(2,4-difluorophenyl)-3-(2-methylphenyl)pyrazol-4-yl]methyl]-1-[1-(2-methoxyethyl)piperidin-4-yl]methanamine
SMILESCOCCN1CCC(CNCc2cn(-c3ccc(F)cc3F)nc2-c2ccccc2C)CC1
InChIInChI=1S/C26H32F2N4O/c1-19-5-3-4-6-23(19)26-21(18-32(30-26)25-8-7-22(27)15-24(25)28)17-29-16-20-9-11-31(12-10-20)13-14-33-2/h3-8,15,18,20,29H,9-14,16-17H2,1-2H3
InChIKeyOGZSHFATLHYIDC-UHFFFAOYSA-N
XLogP4.57
TPSA42.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.57
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[1-(2,4-difluorophenyl)-3-(2-methylphenyl)pyrazol-4-yl]methyl]-1-[1-(2-methoxyethyl)piperidin-4-yl]methanamine?
The IUPAC name of N-[[1-(2,4-difluorophenyl)-3-(2-methylphenyl)pyrazol-4-yl]methyl]-1-[1-(2-methoxyethyl)piperidin-4-yl]methanamine (CID 72545820) is N-[[1-(2,4-difluorophenyl)-3-(2-methylphenyl)pyrazol-4-yl]methyl]-1-[1-(2-methoxyethyl)piperidin-4-yl]methanamine.
What is the SMILES notation for N-[[1-(2,4-difluorophenyl)-3-(2-methylphenyl)pyrazol-4-yl]methyl]-1-[1-(2-methoxyethyl)piperidin-4-yl]methanamine?
The canonical SMILES for N-[[1-(2,4-difluorophenyl)-3-(2-methylphenyl)pyrazol-4-yl]methyl]-1-[1-(2-methoxyethyl)piperidin-4-yl]methanamine is COCCN1CCC(CNCc2cn(-c3ccc(F)cc3F)nc2-c2ccccc2C)CC1.
What is the InChIKey of N-[[1-(2,4-difluorophenyl)-3-(2-methylphenyl)pyrazol-4-yl]methyl]-1-[1-(2-methoxyethyl)piperidin-4-yl]methanamine?
The InChIKey is OGZSHFATLHYIDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32F2N4O/c1-19-5-3-4-6-23(19)26-21(18-32(30-26)25-8-7-22(27)15-24(25)28)17-29-16-20-9-11-31(12-10-20)13-14-33-2/h3-8,15,18,20,29H,9-14,16-17H2,1-2H3.
What are the key properties of N-[[1-(2,4-difluorophenyl)-3-(2-methylphenyl)pyrazol-4-yl]methyl]-1-[1-(2-methoxyethyl)piperidin-4-yl]methanamine?
N-[[1-(2,4-difluorophenyl)-3-(2-methylphenyl)pyrazol-4-yl]methyl]-1-[1-(2-methoxyethyl)piperidin-4-yl]methanamine has a molecular weight of 454.57 g/mol, XLogP of 4.57, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(2,4-difluorophenyl)-3-(2-methylphenyl)pyrazol-4-yl]methyl]-1-[1-(2-methoxyethyl)piperidin-4-yl]methanamine is sourced from PubChem (CID 72545820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).