3-(2,4-difluorophenyl)-1-methyl-1-[1-[5-(1-methylpyrazol-4-yl)pyrido[2,3-d]pyridazin-8-yl]piperidin-4-yl]urea

C24H24F2N8O — CID 121293281

IUPAC3-(2,4-difluorophenyl)-1-methyl-1-[1-[5-(1-methylpyrazol-4-yl)pyrido[2,3-d]pyridazin-8-yl]piperidin-4-yl]urea
SMILESCN(C(=O)Nc1ccc(F)cc1F)C1CCN(c2nnc(-c3cnn(C)c3)c3cccnc23)CC1
InChIInChI=1S/C24H24F2N8O/c1-32-14-15(13-28-32)21-18-4-3-9-27-22(18)23(31-30-21)34-10-7-17(8-11-34)33(2)24(35)29-20-6-5-16(25)12-19(20)26/h3-6,9,12-14,17H,7-8,10-11H2,1-2H3,(H,29,35)
InChIKeyXMIOMIILAGLKNJ-UHFFFAOYSA-N
MW478.51 g/mol
LogP3.84
Rot. Bonds4

About 3-(2,4-difluorophenyl)-1-methyl-1-[1-[5-(1-methylpyrazol-4-yl)pyrido[2,3-d]pyridazin-8-yl]piperidin-4-yl]urea

3-(2,4-difluorophenyl)-1-methyl-1-[1-[5-(1-methylpyrazol-4-yl)pyrido[2,3-d]pyridazin-8-yl]piperidin-4-yl]urea (PubChem CID 121293281) has the molecular formula C24H24F2N8O and a molecular weight of 478.51 g/mol. Its IUPAC name is 3-(2,4-difluorophenyl)-1-methyl-1-[1-[5-(1-methylpyrazol-4-yl)pyrido[2,3-d]pyridazin-8-yl]piperidin-4-yl]urea.

Molecular Properties

Compound Name3-(2,4-difluorophenyl)-1-methyl-1-[1-[5-(1-methylpyrazol-4-yl)pyrido[2,3-d]pyridazin-8-yl]piperidin-4-yl]urea
PubChem CID121293281
Molecular FormulaC24H24F2N8O
Molecular Weight478.51 g/mol
Exact Mass478.20
IUPAC Name3-(2,4-difluorophenyl)-1-methyl-1-[1-[5-(1-methylpyrazol-4-yl)pyrido[2,3-d]pyridazin-8-yl]piperidin-4-yl]urea
SMILESCN(C(=O)Nc1ccc(F)cc1F)C1CCN(c2nnc(-c3cnn(C)c3)c3cccnc23)CC1
InChIInChI=1S/C24H24F2N8O/c1-32-14-15(13-28-32)21-18-4-3-9-27-22(18)23(31-30-21)34-10-7-17(8-11-34)33(2)24(35)29-20-6-5-16(25)12-19(20)26/h3-6,9,12-14,17H,7-8,10-11H2,1-2H3,(H,29,35)
InChIKeyXMIOMIILAGLKNJ-UHFFFAOYSA-N
XLogP3.84
TPSA92.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.51
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(2,4-difluorophenyl)-1-methyl-1-[1-[5-(1-methylpyrazol-4-yl)pyrido[2,3-d]pyridazin-8-yl]piperidin-4-yl]urea?
The IUPAC name of 3-(2,4-difluorophenyl)-1-methyl-1-[1-[5-(1-methylpyrazol-4-yl)pyrido[2,3-d]pyridazin-8-yl]piperidin-4-yl]urea (CID 121293281) is 3-(2,4-difluorophenyl)-1-methyl-1-[1-[5-(1-methylpyrazol-4-yl)pyrido[2,3-d]pyridazin-8-yl]piperidin-4-yl]urea.
What is the SMILES notation for 3-(2,4-difluorophenyl)-1-methyl-1-[1-[5-(1-methylpyrazol-4-yl)pyrido[2,3-d]pyridazin-8-yl]piperidin-4-yl]urea?
The canonical SMILES for 3-(2,4-difluorophenyl)-1-methyl-1-[1-[5-(1-methylpyrazol-4-yl)pyrido[2,3-d]pyridazin-8-yl]piperidin-4-yl]urea is CN(C(=O)Nc1ccc(F)cc1F)C1CCN(c2nnc(-c3cnn(C)c3)c3cccnc23)CC1.
What is the InChIKey of 3-(2,4-difluorophenyl)-1-methyl-1-[1-[5-(1-methylpyrazol-4-yl)pyrido[2,3-d]pyridazin-8-yl]piperidin-4-yl]urea?
The InChIKey is XMIOMIILAGLKNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F2N8O/c1-32-14-15(13-28-32)21-18-4-3-9-27-22(18)23(31-30-21)34-10-7-17(8-11-34)33(2)24(35)29-20-6-5-16(25)12-19(20)26/h3-6,9,12-14,17H,7-8,10-11H2,1-2H3,(H,29,35).
What are the key properties of 3-(2,4-difluorophenyl)-1-methyl-1-[1-[5-(1-methylpyrazol-4-yl)pyrido[2,3-d]pyridazin-8-yl]piperidin-4-yl]urea?
3-(2,4-difluorophenyl)-1-methyl-1-[1-[5-(1-methylpyrazol-4-yl)pyrido[2,3-d]pyridazin-8-yl]piperidin-4-yl]urea has a molecular weight of 478.51 g/mol, XLogP of 3.84, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-difluorophenyl)-1-methyl-1-[1-[5-(1-methylpyrazol-4-yl)pyrido[2,3-d]pyridazin-8-yl]piperidin-4-yl]urea is sourced from PubChem (CID 121293281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).