3-[4-fluoro-2-(trifluoromethyl)phenyl]-1-methyl-1-[1-[1-(2-methylpyrazol-3-yl)-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-yl]piperidin-4-yl]urea

C25H27F4N7O — CID 86343354

IUPAC3-[4-fluoro-2-(trifluoromethyl)phenyl]-1-methyl-1-[1-[1-(2-methylpyrazol-3-yl)-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-yl]piperidin-4-yl]urea
SMILESCN(C(=O)Nc1ccc(F)cc1C(F)(F)F)C1CCN(c2nnc(-c3ccnn3C)c3c2CCC3)CC1
InChIInChI=1S/C25H27F4N7O/c1-34(24(37)31-20-7-6-15(26)14-19(20)25(27,28)29)16-9-12-36(13-10-16)23-18-5-3-4-17(18)22(32-33-23)21-8-11-30-35(21)2/h6-8,11,14,16H,3-5,9-10,12-13H2,1-2H3,(H,31,37)
InChIKeyHMXMDVLEBJDNSO-UHFFFAOYSA-N
MW517.53 g/mol
LogP4.66
Rot. Bonds4

About 3-[4-fluoro-2-(trifluoromethyl)phenyl]-1-methyl-1-[1-[1-(2-methylpyrazol-3-yl)-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-yl]piperidin-4-yl]urea

3-[4-fluoro-2-(trifluoromethyl)phenyl]-1-methyl-1-[1-[1-(2-methylpyrazol-3-yl)-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-yl]piperidin-4-yl]urea (PubChem CID 86343354) has the molecular formula C25H27F4N7O and a molecular weight of 517.53 g/mol. Its IUPAC name is 3-[4-fluoro-2-(trifluoromethyl)phenyl]-1-methyl-1-[1-[1-(2-methylpyrazol-3-yl)-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-yl]piperidin-4-yl]urea.

Molecular Properties

Compound Name3-[4-fluoro-2-(trifluoromethyl)phenyl]-1-methyl-1-[1-[1-(2-methylpyrazol-3-yl)-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-yl]piperidin-4-yl]urea
PubChem CID86343354
Molecular FormulaC25H27F4N7O
Molecular Weight517.53 g/mol
Exact Mass517.22
IUPAC Name3-[4-fluoro-2-(trifluoromethyl)phenyl]-1-methyl-1-[1-[1-(2-methylpyrazol-3-yl)-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-yl]piperidin-4-yl]urea
SMILESCN(C(=O)Nc1ccc(F)cc1C(F)(F)F)C1CCN(c2nnc(-c3ccnn3C)c3c2CCC3)CC1
InChIInChI=1S/C25H27F4N7O/c1-34(24(37)31-20-7-6-15(26)14-19(20)25(27,28)29)16-9-12-36(13-10-16)23-18-5-3-4-17(18)22(32-33-23)21-8-11-30-35(21)2/h6-8,11,14,16H,3-5,9-10,12-13H2,1-2H3,(H,31,37)
InChIKeyHMXMDVLEBJDNSO-UHFFFAOYSA-N
XLogP4.66
TPSA79.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.53
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[4-fluoro-2-(trifluoromethyl)phenyl]-1-methyl-1-[1-[1-(2-methylpyrazol-3-yl)-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-yl]piperidin-4-yl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-fluoro-2-(trifluoromethyl)phenyl]-1-methyl-1-[1-[1-(2-methylpyrazol-3-yl)-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-yl]piperidin-4-yl]urea?
The IUPAC name of 3-[4-fluoro-2-(trifluoromethyl)phenyl]-1-methyl-1-[1-[1-(2-methylpyrazol-3-yl)-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-yl]piperidin-4-yl]urea (CID 86343354) is 3-[4-fluoro-2-(trifluoromethyl)phenyl]-1-methyl-1-[1-[1-(2-methylpyrazol-3-yl)-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-yl]piperidin-4-yl]urea.
What is the SMILES notation for 3-[4-fluoro-2-(trifluoromethyl)phenyl]-1-methyl-1-[1-[1-(2-methylpyrazol-3-yl)-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-yl]piperidin-4-yl]urea?
The canonical SMILES for 3-[4-fluoro-2-(trifluoromethyl)phenyl]-1-methyl-1-[1-[1-(2-methylpyrazol-3-yl)-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-yl]piperidin-4-yl]urea is CN(C(=O)Nc1ccc(F)cc1C(F)(F)F)C1CCN(c2nnc(-c3ccnn3C)c3c2CCC3)CC1.
What is the InChIKey of 3-[4-fluoro-2-(trifluoromethyl)phenyl]-1-methyl-1-[1-[1-(2-methylpyrazol-3-yl)-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-yl]piperidin-4-yl]urea?
The InChIKey is HMXMDVLEBJDNSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F4N7O/c1-34(24(37)31-20-7-6-15(26)14-19(20)25(27,28)29)16-9-12-36(13-10-16)23-18-5-3-4-17(18)22(32-33-23)21-8-11-30-35(21)2/h6-8,11,14,16H,3-5,9-10,12-13H2,1-2H3,(H,31,37).
What are the key properties of 3-[4-fluoro-2-(trifluoromethyl)phenyl]-1-methyl-1-[1-[1-(2-methylpyrazol-3-yl)-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-yl]piperidin-4-yl]urea?
3-[4-fluoro-2-(trifluoromethyl)phenyl]-1-methyl-1-[1-[1-(2-methylpyrazol-3-yl)-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-yl]piperidin-4-yl]urea has a molecular weight of 517.53 g/mol, XLogP of 4.66, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-fluoro-2-(trifluoromethyl)phenyl]-1-methyl-1-[1-[1-(2-methylpyrazol-3-yl)-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-yl]piperidin-4-yl]urea is sourced from PubChem (CID 86343354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).