6-fluoro-N-methyl-N-[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]-6-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxamide

C26H26F4N6O — CID 129188615

IUPAC6-fluoro-N-methyl-N-[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]-6-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxamide
SMILESCN(C(=O)C1C=CC=CC1(F)C(F)(F)F)C1CCN(c2nnc(-c3ccnn3C)c3ccccc23)CC1
InChIInChI=1S/C26H26F4N6O/c1-34(24(37)20-9-5-6-13-25(20,27)26(28,29)30)17-11-15-36(16-12-17)23-19-8-4-3-7-18(19)22(32-33-23)21-10-14-31-35(21)2/h3-10,13-14,17,20H,11-12,15-16H2,1-2H3
InChIKeyLQUJBXOZADDNJB-UHFFFAOYSA-N
MW514.53 g/mol
LogP4.47
Rot. Bonds4

About 6-fluoro-N-methyl-N-[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]-6-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxamide

6-fluoro-N-methyl-N-[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]-6-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxamide (PubChem CID 129188615) has the molecular formula C26H26F4N6O and a molecular weight of 514.53 g/mol. Its IUPAC name is 6-fluoro-N-methyl-N-[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]-6-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxamide.

Molecular Properties

Compound Name6-fluoro-N-methyl-N-[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]-6-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxamide
PubChem CID129188615
Molecular FormulaC26H26F4N6O
Molecular Weight514.53 g/mol
Exact Mass514.21
IUPAC Name6-fluoro-N-methyl-N-[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]-6-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxamide
SMILESCN(C(=O)C1C=CC=CC1(F)C(F)(F)F)C1CCN(c2nnc(-c3ccnn3C)c3ccccc23)CC1
InChIInChI=1S/C26H26F4N6O/c1-34(24(37)20-9-5-6-13-25(20,27)26(28,29)30)17-11-15-36(16-12-17)23-19-8-4-3-7-18(19)22(32-33-23)21-10-14-31-35(21)2/h3-10,13-14,17,20H,11-12,15-16H2,1-2H3
InChIKeyLQUJBXOZADDNJB-UHFFFAOYSA-N
XLogP4.47
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.53
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-methyl-N-[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]-2-(trifluoromethoxy)benzamide
CID 59627411
2-fluoro-N-methyl-N-[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]-3-(trifluoromethyl)benzamide;hydrochloride
CID 68780122
3-(2,4-difluorophenyl)-1-methyl-1-[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]urea
CID 86344034
3,5-dichloro-N-methyl-N-[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]benzamide
CID 59627390
2-cyano-N-methyl-N-[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]benzamide
CID 59627396
4-(difluoromethoxy)-N-methyl-N-[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]benzamide
CID 59627413
1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-amine
CID 59627409
N-methyl-1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]-N-[(2-methyl-3-pyridinyl)methyl]piperidin-4-amine
CID 121298930
N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-N-methyl-1-[1-(2-methylpyrazol-3-yl)pyrido[3,4-d]pyridazin-4-yl]piperidin-4-amine
CID 86344829
4-cyano-N-[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]benzamide;hydrochloride
CID 68781430
4-chloro-N-[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]-2-methylsulfonylbenzamide
CID 59627400
[4-[methyl-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]amino]piperidin-1-yl]-[2-methyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]methanone
CID 87057409

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-N-methyl-N-[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]-6-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxamide?
The IUPAC name of 6-fluoro-N-methyl-N-[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]-6-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxamide (CID 129188615) is 6-fluoro-N-methyl-N-[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]-6-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxamide.
What is the SMILES notation for 6-fluoro-N-methyl-N-[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]-6-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxamide?
The canonical SMILES for 6-fluoro-N-methyl-N-[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]-6-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxamide is CN(C(=O)C1C=CC=CC1(F)C(F)(F)F)C1CCN(c2nnc(-c3ccnn3C)c3ccccc23)CC1.
What is the InChIKey of 6-fluoro-N-methyl-N-[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]-6-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxamide?
The InChIKey is LQUJBXOZADDNJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F4N6O/c1-34(24(37)20-9-5-6-13-25(20,27)26(28,29)30)17-11-15-36(16-12-17)23-19-8-4-3-7-18(19)22(32-33-23)21-10-14-31-35(21)2/h3-10,13-14,17,20H,11-12,15-16H2,1-2H3.
What are the key properties of 6-fluoro-N-methyl-N-[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]-6-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxamide?
6-fluoro-N-methyl-N-[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]-6-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxamide has a molecular weight of 514.53 g/mol, XLogP of 4.47, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-N-methyl-N-[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]-6-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxamide is sourced from PubChem (CID 129188615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).