1-[4-fluoro-2-(trifluoromethyl)phenyl]-3-[1-[1-(2-methylpyrazol-3-yl)pyrido[3,4-d]pyridazin-4-yl]piperidin-4-yl]urea

C24H22F4N8O — CID 86343680

IUPAC1-[4-fluoro-2-(trifluoromethyl)phenyl]-3-[1-[1-(2-methylpyrazol-3-yl)pyrido[3,4-d]pyridazin-4-yl]piperidin-4-yl]urea
SMILESCn1nccc1-c1nnc(N2CCC(NC(=O)Nc3ccc(F)cc3C(F)(F)F)CC2)c2cnccc12
InChIInChI=1S/C24H22F4N8O/c1-35-20(5-9-30-35)21-16-4-8-29-13-17(16)22(34-33-21)36-10-6-15(7-11-36)31-23(37)32-19-3-2-14(25)12-18(19)24(26,27)28/h2-5,8-9,12-13,15H,6-7,10-11H2,1H3,(H2,31,32,37)
InChIKeyWFUIZMOKDHZJDO-UHFFFAOYSA-N
MW514.49 g/mol
LogP4.37
Rot. Bonds4

About 1-[4-fluoro-2-(trifluoromethyl)phenyl]-3-[1-[1-(2-methylpyrazol-3-yl)pyrido[3,4-d]pyridazin-4-yl]piperidin-4-yl]urea

1-[4-fluoro-2-(trifluoromethyl)phenyl]-3-[1-[1-(2-methylpyrazol-3-yl)pyrido[3,4-d]pyridazin-4-yl]piperidin-4-yl]urea (PubChem CID 86343680) has the molecular formula C24H22F4N8O and a molecular weight of 514.49 g/mol. Its IUPAC name is 1-[4-fluoro-2-(trifluoromethyl)phenyl]-3-[1-[1-(2-methylpyrazol-3-yl)pyrido[3,4-d]pyridazin-4-yl]piperidin-4-yl]urea.

Molecular Properties

Compound Name1-[4-fluoro-2-(trifluoromethyl)phenyl]-3-[1-[1-(2-methylpyrazol-3-yl)pyrido[3,4-d]pyridazin-4-yl]piperidin-4-yl]urea
PubChem CID86343680
Molecular FormulaC24H22F4N8O
Molecular Weight514.49 g/mol
Exact Mass514.19
IUPAC Name1-[4-fluoro-2-(trifluoromethyl)phenyl]-3-[1-[1-(2-methylpyrazol-3-yl)pyrido[3,4-d]pyridazin-4-yl]piperidin-4-yl]urea
SMILESCn1nccc1-c1nnc(N2CCC(NC(=O)Nc3ccc(F)cc3C(F)(F)F)CC2)c2cnccc12
InChIInChI=1S/C24H22F4N8O/c1-35-20(5-9-30-35)21-16-4-8-29-13-17(16)22(34-33-21)36-10-6-15(7-11-36)31-23(37)32-19-3-2-14(25)12-18(19)24(26,27)28/h2-5,8-9,12-13,15H,6-7,10-11H2,1H3,(H2,31,32,37)
InChIKeyWFUIZMOKDHZJDO-UHFFFAOYSA-N
XLogP4.37
TPSA100.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.49
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-fluoro-2-(trifluoromethyl)phenyl]-3-[1-[1-(2-methylpyrazol-3-yl)pyrido[3,4-d]pyridazin-4-yl]piperidin-4-yl]urea?
The IUPAC name of 1-[4-fluoro-2-(trifluoromethyl)phenyl]-3-[1-[1-(2-methylpyrazol-3-yl)pyrido[3,4-d]pyridazin-4-yl]piperidin-4-yl]urea (CID 86343680) is 1-[4-fluoro-2-(trifluoromethyl)phenyl]-3-[1-[1-(2-methylpyrazol-3-yl)pyrido[3,4-d]pyridazin-4-yl]piperidin-4-yl]urea.
What is the SMILES notation for 1-[4-fluoro-2-(trifluoromethyl)phenyl]-3-[1-[1-(2-methylpyrazol-3-yl)pyrido[3,4-d]pyridazin-4-yl]piperidin-4-yl]urea?
The canonical SMILES for 1-[4-fluoro-2-(trifluoromethyl)phenyl]-3-[1-[1-(2-methylpyrazol-3-yl)pyrido[3,4-d]pyridazin-4-yl]piperidin-4-yl]urea is Cn1nccc1-c1nnc(N2CCC(NC(=O)Nc3ccc(F)cc3C(F)(F)F)CC2)c2cnccc12.
What is the InChIKey of 1-[4-fluoro-2-(trifluoromethyl)phenyl]-3-[1-[1-(2-methylpyrazol-3-yl)pyrido[3,4-d]pyridazin-4-yl]piperidin-4-yl]urea?
The InChIKey is WFUIZMOKDHZJDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F4N8O/c1-35-20(5-9-30-35)21-16-4-8-29-13-17(16)22(34-33-21)36-10-6-15(7-11-36)31-23(37)32-19-3-2-14(25)12-18(19)24(26,27)28/h2-5,8-9,12-13,15H,6-7,10-11H2,1H3,(H2,31,32,37).
What are the key properties of 1-[4-fluoro-2-(trifluoromethyl)phenyl]-3-[1-[1-(2-methylpyrazol-3-yl)pyrido[3,4-d]pyridazin-4-yl]piperidin-4-yl]urea?
1-[4-fluoro-2-(trifluoromethyl)phenyl]-3-[1-[1-(2-methylpyrazol-3-yl)pyrido[3,4-d]pyridazin-4-yl]piperidin-4-yl]urea has a molecular weight of 514.49 g/mol, XLogP of 4.37, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-fluoro-2-(trifluoromethyl)phenyl]-3-[1-[1-(2-methylpyrazol-3-yl)pyrido[3,4-d]pyridazin-4-yl]piperidin-4-yl]urea is sourced from PubChem (CID 86343680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).