3-[4-[[1-[4-[[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperidin-4-yl]methyl]piperazin-1-yl]-2H-pyrimidin-2-yl]-phenylmethyl]-6-oxo-1H-pyridazin-3-yl]benzonitrile

C43H45FN10O3 — CID 177308056

About 3-[4-[[1-[4-[[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperidin-4-yl]methyl]piperazin-1-yl]-2H-pyrimidin-2-yl]-phenylmethyl]-6-oxo-1H-pyridazin-3-yl]benzonitrile

3-[4-[[1-[4-[[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperidin-4-yl]methyl]piperazin-1-yl]-2H-pyrimidin-2-yl]-phenylmethyl]-6-oxo-1H-pyridazin-3-yl]benzonitrile (PubChem CID 177308056) has the molecular formula C43H45FN10O3 and a molecular weight of 768.90 g/mol. Its IUPAC name is 3-[4-[[1-[4-[[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperidin-4-yl]methyl]piperazin-1-yl]-2H-pyrimidin-2-yl]-phenylmethyl]-6-oxo-1H-pyridazin-3-yl]benzonitrile.

Molecular Properties

• Compound Name: 3-[4-[[1-[4-[[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperidin-4-yl]methyl]piperazin-1-yl]-2H-pyrimidin-2-yl]-phenylmethyl]-6-oxo-1H-pyridazin-3-yl]benzonitrile
• PubChem CID: 177308056
• Molecular Formula: C43H45FN10O3
• Molecular Weight: 768.90 g/mol
• Exact Mass: 768.37
• IUPAC Name: 3-[4-[[1-[4-[[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperidin-4-yl]methyl]piperazin-1-yl]-2H-pyrimidin-2-yl]-phenylmethyl]-6-oxo-1H-pyridazin-3-yl]benzonitrile
• SMILES: N#Cc1cccc(-c2n[nH]c(=O)cc2C(c2ccccc2)C2N=CC=CN2N2CCN(CC3CCN(c4ccc(NC5CCC(=O)NC5=O)cc4F)CC3)CC2)c1
• InChI: InChI=1S/C43H45FN10O3/c44-35-25-33(47-36-11-13-38(55)48-43(36)57)10-12-37(35)52-18-14-29(15-19-52)28-51-20-22-53(23-21-51)54-17-5-16-46-42(54)40(31-7-2-1-3-8-31)34-26-39(56)49-50-41(34)32-9-4-6-30(24-32)27-45/h1-10,12,16-17,24-26,29,36,40,42,47H,11,13-15,18-23,28H2,(H,49,56)(H,48,55,57)
• InChIKey: PMVGNDCDRNZXJN-UHFFFAOYSA-N
• XLogP: 4.47
• TPSA: 153.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	768.90
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[1-[4-[[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperidin-4-yl]methyl]piperazin-1-yl]-2H-pyrimidin-2-yl]-phenylmethyl]-6-oxo-1H-pyridazin-3-yl]benzonitrile?

The IUPAC name of 3-[4-[[1-[4-[[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperidin-4-yl]methyl]piperazin-1-yl]-2H-pyrimidin-2-yl]-phenylmethyl]-6-oxo-1H-pyridazin-3-yl]benzonitrile (CID 177308056) is 3-[4-[[1-[4-[[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperidin-4-yl]methyl]piperazin-1-yl]-2H-pyrimidin-2-yl]-phenylmethyl]-6-oxo-1H-pyridazin-3-yl]benzonitrile.

What is the SMILES notation for 3-[4-[[1-[4-[[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperidin-4-yl]methyl]piperazin-1-yl]-2H-pyrimidin-2-yl]-phenylmethyl]-6-oxo-1H-pyridazin-3-yl]benzonitrile?

The canonical SMILES for 3-[4-[[1-[4-[[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperidin-4-yl]methyl]piperazin-1-yl]-2H-pyrimidin-2-yl]-phenylmethyl]-6-oxo-1H-pyridazin-3-yl]benzonitrile is N#Cc1cccc(-c2n[nH]c(=O)cc2C(c2ccccc2)C2N=CC=CN2N2CCN(CC3CCN(c4ccc(NC5CCC(=O)NC5=O)cc4F)CC3)CC2)c1.

What is the InChIKey of 3-[4-[[1-[4-[[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperidin-4-yl]methyl]piperazin-1-yl]-2H-pyrimidin-2-yl]-phenylmethyl]-6-oxo-1H-pyridazin-3-yl]benzonitrile?

The InChIKey is PMVGNDCDRNZXJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H45FN10O3/c44-35-25-33(47-36-11-13-38(55)48-43(36)57)10-12-37(35)52-18-14-29(15-19-52)28-51-20-22-53(23-21-51)54-17-5-16-46-42(54)40(31-7-2-1-3-8-31)34-26-39(56)49-50-41(34)32-9-4-6-30(24-32)27-45/h1-10,12,16-17,24-26,29,36,40,42,47H,11,13-15,18-23,28H2,(H,49,56)(H,48,55,57).

What are the key properties of 3-[4-[[1-[4-[[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperidin-4-yl]methyl]piperazin-1-yl]-2H-pyrimidin-2-yl]-phenylmethyl]-6-oxo-1H-pyridazin-3-yl]benzonitrile?

3-[4-[[1-[4-[[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperidin-4-yl]methyl]piperazin-1-yl]-2H-pyrimidin-2-yl]-phenylmethyl]-6-oxo-1H-pyridazin-3-yl]benzonitrile has a molecular weight of 768.90 g/mol, XLogP of 4.47, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[[1-[4-[[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperidin-4-yl]methyl]piperazin-1-yl]-2H-pyrimidin-2-yl]-phenylmethyl]-6-oxo-1H-pyridazin-3-yl]benzonitrile is sourced from PubChem (CID 177308056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).