3-[[6-[5-(difluoromethyl)-1H-pyrazol-4-yl]-1-oxoisoquinolin-2-yl]methyl]-5-fluoro-N-[(1-methylpiperidin-4-yl)methyl]benzamide

C28H28F3N5O2 — CID 167403786

IUPAC3-[[6-[5-(difluoromethyl)-1H-pyrazol-4-yl]-1-oxoisoquinolin-2-yl]methyl]-5-fluoro-N-[(1-methylpiperidin-4-yl)methyl]benzamide
SMILESCN1CCC(CNC(=O)c2cc(F)cc(Cn3ccc4cc(-c5cn[nH]c5C(F)F)ccc4c3=O)c2)CC1
InChIInChI=1S/C28H28F3N5O2/c1-35-7-4-17(5-8-35)14-32-27(37)21-10-18(11-22(29)13-21)16-36-9-6-20-12-19(2-3-23(20)28(36)38)24-15-33-34-25(24)26(30)31/h2-3,6,9-13,15,17,26H,4-5,7-8,14,16H2,1H3,(H,32,37)(H,33,34)
InChIKeyVIKFFPGHFYZLLG-UHFFFAOYSA-N
MW523.56 g/mol
LogP4.59
Rot. Bonds7

About 3-[[6-[5-(difluoromethyl)-1H-pyrazol-4-yl]-1-oxoisoquinolin-2-yl]methyl]-5-fluoro-N-[(1-methylpiperidin-4-yl)methyl]benzamide

3-[[6-[5-(difluoromethyl)-1H-pyrazol-4-yl]-1-oxoisoquinolin-2-yl]methyl]-5-fluoro-N-[(1-methylpiperidin-4-yl)methyl]benzamide (PubChem CID 167403786) has the molecular formula C28H28F3N5O2 and a molecular weight of 523.56 g/mol. Its IUPAC name is 3-[[6-[5-(difluoromethyl)-1H-pyrazol-4-yl]-1-oxoisoquinolin-2-yl]methyl]-5-fluoro-N-[(1-methylpiperidin-4-yl)methyl]benzamide.

Molecular Properties

Compound Name3-[[6-[5-(difluoromethyl)-1H-pyrazol-4-yl]-1-oxoisoquinolin-2-yl]methyl]-5-fluoro-N-[(1-methylpiperidin-4-yl)methyl]benzamide
PubChem CID167403786
Molecular FormulaC28H28F3N5O2
Molecular Weight523.56 g/mol
Exact Mass523.22
IUPAC Name3-[[6-[5-(difluoromethyl)-1H-pyrazol-4-yl]-1-oxoisoquinolin-2-yl]methyl]-5-fluoro-N-[(1-methylpiperidin-4-yl)methyl]benzamide
SMILESCN1CCC(CNC(=O)c2cc(F)cc(Cn3ccc4cc(-c5cn[nH]c5C(F)F)ccc4c3=O)c2)CC1
InChIInChI=1S/C28H28F3N5O2/c1-35-7-4-17(5-8-35)14-32-27(37)21-10-18(11-22(29)13-21)16-36-9-6-20-12-19(2-3-23(20)28(36)38)24-15-33-34-25(24)26(30)31/h2-3,6,9-13,15,17,26H,4-5,7-8,14,16H2,1H3,(H,32,37)(H,33,34)
InChIKeyVIKFFPGHFYZLLG-UHFFFAOYSA-N
XLogP4.59
TPSA83.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.56
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[6-[5-(difluoromethyl)-1H-pyrazol-4-yl]-1-oxo-2,7-naphthyridin-2-yl]methyl]-5-fluoro-N-(oxan-4-ylmethyl)benzamide
CID 164572288
3-[[7-[5-(difluoromethyl)-1H-pyrazol-4-yl]-4-oxoquinazolin-3-yl]methyl]-N-(oxan-4-ylmethyl)benzamide
CID 164572167
3-fluoro-5-[[6-(5-methyl-1H-pyrazol-4-yl)-1-oxo-2,7-naphthyridin-2-yl]methyl]-N-(oxan-4-yl)benzamide
CID 164572100
3-fluoro-N-[2-(4-methylpiperazin-1-yl)ethyl]-5-[[6-(2-methylpyrazol-3-yl)-1-oxo-2,7-naphthyridin-2-yl]methyl]benzamide
CID 164572306
3-[[6-[5-(difluoromethyl)-1H-pyrazol-4-yl]-1-oxo-2,7-naphthyridin-2-yl]methyl]-N-methylbenzamide
CID 164572101
3-fluoro-N-[(1-methylpiperidin-4-yl)methyl]-5-(trifluoromethyl)benzamide
CID 134422953
2-chloro-5-fluoro-N-[(1-methylpiperidin-4-yl)methyl]pyridine-3-carboxamide
CID 114034209
4-amino-3,5-difluoro-N-[(1-methylpiperidin-4-yl)methyl]benzamide
CID 63185576
N-[(1-methylpiperidin-4-yl)methyl]-1,2,3,4-tetrahydroquinoxaline-6-carboxamide
CID 104614849
3-[[1-oxo-6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]isoquinolin-2-yl]methyl]-N-(4-sulfamoylphenyl)benzamide
CID 167162428
3,5-dihydroxy-N-[(1-methylpiperidin-4-yl)methyl]benzamide
CID 104938964
4-amino-3-fluoro-N-[(1-methylpiperidin-4-yl)methyl]benzamide
CID 62682426

Frequently Asked Questions

What is the IUPAC name of 3-[[6-[5-(difluoromethyl)-1H-pyrazol-4-yl]-1-oxoisoquinolin-2-yl]methyl]-5-fluoro-N-[(1-methylpiperidin-4-yl)methyl]benzamide?
The IUPAC name of 3-[[6-[5-(difluoromethyl)-1H-pyrazol-4-yl]-1-oxoisoquinolin-2-yl]methyl]-5-fluoro-N-[(1-methylpiperidin-4-yl)methyl]benzamide (CID 167403786) is 3-[[6-[5-(difluoromethyl)-1H-pyrazol-4-yl]-1-oxoisoquinolin-2-yl]methyl]-5-fluoro-N-[(1-methylpiperidin-4-yl)methyl]benzamide.
What is the SMILES notation for 3-[[6-[5-(difluoromethyl)-1H-pyrazol-4-yl]-1-oxoisoquinolin-2-yl]methyl]-5-fluoro-N-[(1-methylpiperidin-4-yl)methyl]benzamide?
The canonical SMILES for 3-[[6-[5-(difluoromethyl)-1H-pyrazol-4-yl]-1-oxoisoquinolin-2-yl]methyl]-5-fluoro-N-[(1-methylpiperidin-4-yl)methyl]benzamide is CN1CCC(CNC(=O)c2cc(F)cc(Cn3ccc4cc(-c5cn[nH]c5C(F)F)ccc4c3=O)c2)CC1.
What is the InChIKey of 3-[[6-[5-(difluoromethyl)-1H-pyrazol-4-yl]-1-oxoisoquinolin-2-yl]methyl]-5-fluoro-N-[(1-methylpiperidin-4-yl)methyl]benzamide?
The InChIKey is VIKFFPGHFYZLLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F3N5O2/c1-35-7-4-17(5-8-35)14-32-27(37)21-10-18(11-22(29)13-21)16-36-9-6-20-12-19(2-3-23(20)28(36)38)24-15-33-34-25(24)26(30)31/h2-3,6,9-13,15,17,26H,4-5,7-8,14,16H2,1H3,(H,32,37)(H,33,34).
What are the key properties of 3-[[6-[5-(difluoromethyl)-1H-pyrazol-4-yl]-1-oxoisoquinolin-2-yl]methyl]-5-fluoro-N-[(1-methylpiperidin-4-yl)methyl]benzamide?
3-[[6-[5-(difluoromethyl)-1H-pyrazol-4-yl]-1-oxoisoquinolin-2-yl]methyl]-5-fluoro-N-[(1-methylpiperidin-4-yl)methyl]benzamide has a molecular weight of 523.56 g/mol, XLogP of 4.59, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-[5-(difluoromethyl)-1H-pyrazol-4-yl]-1-oxoisoquinolin-2-yl]methyl]-5-fluoro-N-[(1-methylpiperidin-4-yl)methyl]benzamide is sourced from PubChem (CID 167403786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).