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

C23H22F2N8O — CID 86343859

IUPAC1-(2,4-difluorophenyl)-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)cc3F)CC2)c2cnccc12
InChIInChI=1S/C23H22F2N8O/c1-32-20(5-9-27-32)21-16-4-8-26-13-17(16)22(31-30-21)33-10-6-15(7-11-33)28-23(34)29-19-3-2-14(24)12-18(19)25/h2-5,8-9,12-13,15H,6-7,10-11H2,1H3,(H2,28,29,34)
InChIKeyGTGFYCUELIGMQZ-UHFFFAOYSA-N
MW464.48 g/mol
LogP3.49
Rot. Bonds4

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

1-(2,4-difluorophenyl)-3-[1-[1-(2-methylpyrazol-3-yl)pyrido[3,4-d]pyridazin-4-yl]piperidin-4-yl]urea (PubChem CID 86343859) has the molecular formula C23H22F2N8O and a molecular weight of 464.48 g/mol. Its IUPAC name is 1-(2,4-difluorophenyl)-3-[1-[1-(2-methylpyrazol-3-yl)pyrido[3,4-d]pyridazin-4-yl]piperidin-4-yl]urea.

Molecular Properties

Compound Name1-(2,4-difluorophenyl)-3-[1-[1-(2-methylpyrazol-3-yl)pyrido[3,4-d]pyridazin-4-yl]piperidin-4-yl]urea
PubChem CID86343859
Molecular FormulaC23H22F2N8O
Molecular Weight464.48 g/mol
Exact Mass464.19
IUPAC Name1-(2,4-difluorophenyl)-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)cc3F)CC2)c2cnccc12
InChIInChI=1S/C23H22F2N8O/c1-32-20(5-9-27-32)21-16-4-8-26-13-17(16)22(31-30-21)33-10-6-15(7-11-33)28-23(34)29-19-3-2-14(24)12-18(19)25/h2-5,8-9,12-13,15H,6-7,10-11H2,1H3,(H2,28,29,34)
InChIKeyGTGFYCUELIGMQZ-UHFFFAOYSA-N
XLogP3.49
TPSA100.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.48
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(2,4-difluorophenyl)-3-[1-[1-(2-methylpyrazol-3-yl)pyrido[3,4-d]pyridazin-4-yl]piperidin-4-yl]urea?
The IUPAC name of 1-(2,4-difluorophenyl)-3-[1-[1-(2-methylpyrazol-3-yl)pyrido[3,4-d]pyridazin-4-yl]piperidin-4-yl]urea (CID 86343859) is 1-(2,4-difluorophenyl)-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-(2,4-difluorophenyl)-3-[1-[1-(2-methylpyrazol-3-yl)pyrido[3,4-d]pyridazin-4-yl]piperidin-4-yl]urea?
The canonical SMILES for 1-(2,4-difluorophenyl)-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)cc3F)CC2)c2cnccc12.
What is the InChIKey of 1-(2,4-difluorophenyl)-3-[1-[1-(2-methylpyrazol-3-yl)pyrido[3,4-d]pyridazin-4-yl]piperidin-4-yl]urea?
The InChIKey is GTGFYCUELIGMQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F2N8O/c1-32-20(5-9-27-32)21-16-4-8-26-13-17(16)22(31-30-21)33-10-6-15(7-11-33)28-23(34)29-19-3-2-14(24)12-18(19)25/h2-5,8-9,12-13,15H,6-7,10-11H2,1H3,(H2,28,29,34).
What are the key properties of 1-(2,4-difluorophenyl)-3-[1-[1-(2-methylpyrazol-3-yl)pyrido[3,4-d]pyridazin-4-yl]piperidin-4-yl]urea?
1-(2,4-difluorophenyl)-3-[1-[1-(2-methylpyrazol-3-yl)pyrido[3,4-d]pyridazin-4-yl]piperidin-4-yl]urea has a molecular weight of 464.48 g/mol, XLogP of 3.49, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-difluorophenyl)-3-[1-[1-(2-methylpyrazol-3-yl)pyrido[3,4-d]pyridazin-4-yl]piperidin-4-yl]urea is sourced from PubChem (CID 86343859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).