2-fluoro-N-methyl-N-[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]-3-(trifluoromethyl)benzamide;hydrochloride

C26H25ClF4N6O — CID 68780122

IUPAC2-fluoro-N-methyl-N-[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]-3-(trifluoromethyl)benzamide;hydrochloride
SMILESCN(C(=O)c1cccc(C(F)(F)F)c1F)C1CCN(c2nnc(-c3ccnn3C)c3ccccc23)CC1.Cl
InChIInChI=1S/C26H24F4N6O.ClH/c1-34(25(37)19-8-5-9-20(22(19)27)26(28,29)30)16-11-14-36(15-12-16)24-18-7-4-3-6-17(18)23(32-33-24)21-10-13-31-35(21)2;/h3-10,13,16H,11-12,14-15H2,1-2H3;1H
InChIKeyUTIJMJRWWMVOKW-UHFFFAOYSA-N
MW548.97 g/mol
LogP5.35
Rot. Bonds4

About 2-fluoro-N-methyl-N-[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]-3-(trifluoromethyl)benzamide;hydrochloride

2-fluoro-N-methyl-N-[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]-3-(trifluoromethyl)benzamide;hydrochloride (PubChem CID 68780122) has the molecular formula C26H25ClF4N6O and a molecular weight of 548.97 g/mol. Its IUPAC name is 2-fluoro-N-methyl-N-[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]-3-(trifluoromethyl)benzamide;hydrochloride.

Molecular Properties

Compound Name2-fluoro-N-methyl-N-[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]-3-(trifluoromethyl)benzamide;hydrochloride
PubChem CID68780122
Molecular FormulaC26H25ClF4N6O
Molecular Weight548.97 g/mol
Exact Mass548.17
IUPAC Name2-fluoro-N-methyl-N-[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]-3-(trifluoromethyl)benzamide;hydrochloride
SMILESCN(C(=O)c1cccc(C(F)(F)F)c1F)C1CCN(c2nnc(-c3ccnn3C)c3ccccc23)CC1.Cl
InChIInChI=1S/C26H24F4N6O.ClH/c1-34(25(37)19-8-5-9-20(22(19)27)26(28,29)30)16-11-14-36(15-12-16)24-18-7-4-3-6-17(18)23(32-33-24)21-10-13-31-35(21)2;/h3-10,13,16H,11-12,14-15H2,1-2H3;1H
InChIKeyUTIJMJRWWMVOKW-UHFFFAOYSA-N
XLogP5.35
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.97
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-methyl-N-[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]-3-(trifluoromethyl)benzamide;hydrochloride?
The IUPAC name of 2-fluoro-N-methyl-N-[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]-3-(trifluoromethyl)benzamide;hydrochloride (CID 68780122) is 2-fluoro-N-methyl-N-[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]-3-(trifluoromethyl)benzamide;hydrochloride.
What is the SMILES notation for 2-fluoro-N-methyl-N-[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]-3-(trifluoromethyl)benzamide;hydrochloride?
The canonical SMILES for 2-fluoro-N-methyl-N-[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]-3-(trifluoromethyl)benzamide;hydrochloride is CN(C(=O)c1cccc(C(F)(F)F)c1F)C1CCN(c2nnc(-c3ccnn3C)c3ccccc23)CC1.Cl.
What is the InChIKey of 2-fluoro-N-methyl-N-[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]-3-(trifluoromethyl)benzamide;hydrochloride?
The InChIKey is UTIJMJRWWMVOKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F4N6O.ClH/c1-34(25(37)19-8-5-9-20(22(19)27)26(28,29)30)16-11-14-36(15-12-16)24-18-7-4-3-6-17(18)23(32-33-24)21-10-13-31-35(21)2;/h3-10,13,16H,11-12,14-15H2,1-2H3;1H.
What are the key properties of 2-fluoro-N-methyl-N-[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]-3-(trifluoromethyl)benzamide;hydrochloride?
2-fluoro-N-methyl-N-[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]-3-(trifluoromethyl)benzamide;hydrochloride has a molecular weight of 548.97 g/mol, XLogP of 5.35, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-methyl-N-[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]-3-(trifluoromethyl)benzamide;hydrochloride is sourced from PubChem (CID 68780122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).