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

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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).