3-(2,4-difluorophenyl)-1-methyl-1-[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]urea

C25H25F2N7O — CID 86344034

IUPAC3-(2,4-difluorophenyl)-1-methyl-1-[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]urea
SMILESCN(C(=O)Nc1ccc(F)cc1F)C1CCN(c2nnc(-c3ccnn3C)c3ccccc23)CC1
InChIInChI=1S/C25H25F2N7O/c1-32(25(35)29-21-8-7-16(26)15-20(21)27)17-10-13-34(14-11-17)24-19-6-4-3-5-18(19)23(30-31-24)22-9-12-28-33(22)2/h3-9,12,15,17H,10-11,13-14H2,1-2H3,(H,29,35)
InChIKeyGFHBVCYFSZSDOM-UHFFFAOYSA-N
MW477.52 g/mol
LogP4.44
Rot. Bonds4

About 3-(2,4-difluorophenyl)-1-methyl-1-[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]urea

3-(2,4-difluorophenyl)-1-methyl-1-[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]urea (PubChem CID 86344034) has the molecular formula C25H25F2N7O and a molecular weight of 477.52 g/mol. Its IUPAC name is 3-(2,4-difluorophenyl)-1-methyl-1-[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]urea.

Molecular Properties

Compound Name3-(2,4-difluorophenyl)-1-methyl-1-[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]urea
PubChem CID86344034
Molecular FormulaC25H25F2N7O
Molecular Weight477.52 g/mol
Exact Mass477.21
IUPAC Name3-(2,4-difluorophenyl)-1-methyl-1-[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]urea
SMILESCN(C(=O)Nc1ccc(F)cc1F)C1CCN(c2nnc(-c3ccnn3C)c3ccccc23)CC1
InChIInChI=1S/C25H25F2N7O/c1-32(25(35)29-21-8-7-16(26)15-20(21)27)17-10-13-34(14-11-17)24-19-6-4-3-5-18(19)23(30-31-24)22-9-12-28-33(22)2/h3-9,12,15,17H,10-11,13-14H2,1-2H3,(H,29,35)
InChIKeyGFHBVCYFSZSDOM-UHFFFAOYSA-N
XLogP4.44
TPSA79.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.52
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3,5-dichloro-N-methyl-N-[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]benzamide
CID 59627390
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
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
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
3-[4-fluoro-2-(trifluoromethyl)phenyl]-1-methyl-1-[1-[1-(1H-pyrazol-5-yl)pyrido[3,4-d]pyridazin-4-yl]piperidin-4-yl]urea
CID 162593101
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-chloro-N-[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]-2-methylsulfonylbenzamide
CID 59627400
4-cyano-N-[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]benzamide;hydrochloride
CID 68781430
1-[(Z)-hept-4-en-3-ylidene]-3-[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]urea
CID 123610889

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-difluorophenyl)-1-methyl-1-[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]urea?
The IUPAC name of 3-(2,4-difluorophenyl)-1-methyl-1-[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]urea (CID 86344034) is 3-(2,4-difluorophenyl)-1-methyl-1-[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]urea.
What is the SMILES notation for 3-(2,4-difluorophenyl)-1-methyl-1-[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]urea?
The canonical SMILES for 3-(2,4-difluorophenyl)-1-methyl-1-[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]urea is CN(C(=O)Nc1ccc(F)cc1F)C1CCN(c2nnc(-c3ccnn3C)c3ccccc23)CC1.
What is the InChIKey of 3-(2,4-difluorophenyl)-1-methyl-1-[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]urea?
The InChIKey is GFHBVCYFSZSDOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F2N7O/c1-32(25(35)29-21-8-7-16(26)15-20(21)27)17-10-13-34(14-11-17)24-19-6-4-3-5-18(19)23(30-31-24)22-9-12-28-33(22)2/h3-9,12,15,17H,10-11,13-14H2,1-2H3,(H,29,35).
What are the key properties of 3-(2,4-difluorophenyl)-1-methyl-1-[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]urea?
3-(2,4-difluorophenyl)-1-methyl-1-[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]urea has a molecular weight of 477.52 g/mol, XLogP of 4.44, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-difluorophenyl)-1-methyl-1-[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]urea is sourced from PubChem (CID 86344034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).