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

C24H22F4N8O — CID 162593101

IUPAC3-[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
SMILESCN(C(=O)Nc1ccc(F)cc1C(F)(F)F)C1CCN(c2nnc(-c3ccn[nH]3)c3ccncc23)CC1
InChIInChI=1S/C24H22F4N8O/c1-35(23(37)31-19-3-2-14(25)12-18(19)24(26,27)28)15-6-10-36(11-7-15)22-17-13-29-8-4-16(17)21(33-34-22)20-5-9-30-32-20/h2-5,8-9,12-13,15H,6-7,10-11H2,1H3,(H,30,32)(H,31,37)
InChIKeyUJQOHZSMEQYIJJ-UHFFFAOYSA-N
MW514.49 g/mol
LogP4.71
Rot. Bonds4

About 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

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 (PubChem CID 162593101) has the molecular formula C24H22F4N8O and a molecular weight of 514.49 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID162593101
Molecular FormulaC24H22F4N8O
Molecular Weight514.49 g/mol
Exact Mass514.19
IUPAC Name3-[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
SMILESCN(C(=O)Nc1ccc(F)cc1C(F)(F)F)C1CCN(c2nnc(-c3ccn[nH]3)c3ccncc23)CC1
InChIInChI=1S/C24H22F4N8O/c1-35(23(37)31-19-3-2-14(25)12-18(19)24(26,27)28)15-6-10-36(11-7-15)22-17-13-29-8-4-16(17)21(33-34-22)20-5-9-30-32-20/h2-5,8-9,12-13,15H,6-7,10-11H2,1H3,(H,30,32)(H,31,37)
InChIKeyUJQOHZSMEQYIJJ-UHFFFAOYSA-N
XLogP4.71
TPSA102.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.49
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 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 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-(1H-pyrazol-5-yl)pyrido[3,4-d]pyridazin-4-yl]piperidin-4-yl]urea?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN(C(=O)Nc1ccc(F)cc1C(F)(F)F)C1CCN(c2nnc(-c3ccn[nH]3)c3ccncc23)CC1.
What is the InChIKey of 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?
The InChIKey is UJQOHZSMEQYIJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F4N8O/c1-35(23(37)31-19-3-2-14(25)12-18(19)24(26,27)28)15-6-10-36(11-7-15)22-17-13-29-8-4-16(17)21(33-34-22)20-5-9-30-32-20/h2-5,8-9,12-13,15H,6-7,10-11H2,1H3,(H,30,32)(H,31,37).
What are the key properties of 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?
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 has a molecular weight of 514.49 g/mol, XLogP of 4.71, 4 rotatable bonds, 2 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-(1H-pyrazol-5-yl)pyrido[3,4-d]pyridazin-4-yl]piperidin-4-yl]urea is sourced from PubChem (CID 162593101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).