4-[5-[3-[[4-[3-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]pyrrol-1-yl]piperidin-1-yl]methyl]azetidin-1-yl]-1,3-dioxoisoindol-2-yl]-N-methyl-5-oxopentanamide

C43H46FN9O4 — CID 146410909

IUPAC4-[5-[3-[[4-[3-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]pyrrol-1-yl]piperidin-1-yl]methyl]azetidin-1-yl]-1,3-dioxoisoindol-2-yl]-N-methyl-5-oxopentanamide
SMILESCNC(=O)CCC(C=O)N1C(=O)c2ccc(N3CC(CN4CCC(n5ccc(-c6cnc7ccc(N8CCCC8c8cccc(F)c8)nn67)c5)CC4)C3)cc2C1=O
InChIInChI=1S/C43H46FN9O4/c1-45-41(55)12-8-34(27-54)52-42(56)35-9-7-33(21-36(35)43(52)57)50-24-28(25-50)23-48-17-14-32(15-18-48)49-19-13-30(26-49)38-22-46-39-10-11-40(47-53(38)39)51-16-3-6-37(51)29-4-2-5-31(44)20-29/h2,4-5,7,9-11,13,19-22,26-28,32,34,37H,3,6,8,12,14-18,23-25H2,1H3,(H,45,55)
InChIKeyOQLACQJYZANHOS-UHFFFAOYSA-N
MW771.90 g/mol
LogP5.14
Rot. Bonds12

About 4-[5-[3-[[4-[3-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]pyrrol-1-yl]piperidin-1-yl]methyl]azetidin-1-yl]-1,3-dioxoisoindol-2-yl]-N-methyl-5-oxopentanamide

4-[5-[3-[[4-[3-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]pyrrol-1-yl]piperidin-1-yl]methyl]azetidin-1-yl]-1,3-dioxoisoindol-2-yl]-N-methyl-5-oxopentanamide (PubChem CID 146410909) has the molecular formula C43H46FN9O4 and a molecular weight of 771.90 g/mol. Its IUPAC name is 4-[5-[3-[[4-[3-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]pyrrol-1-yl]piperidin-1-yl]methyl]azetidin-1-yl]-1,3-dioxoisoindol-2-yl]-N-methyl-5-oxopentanamide.

Molecular Properties

Compound Name4-[5-[3-[[4-[3-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]pyrrol-1-yl]piperidin-1-yl]methyl]azetidin-1-yl]-1,3-dioxoisoindol-2-yl]-N-methyl-5-oxopentanamide
PubChem CID146410909
Molecular FormulaC43H46FN9O4
Molecular Weight771.90 g/mol
Exact Mass771.37
IUPAC Name4-[5-[3-[[4-[3-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]pyrrol-1-yl]piperidin-1-yl]methyl]azetidin-1-yl]-1,3-dioxoisoindol-2-yl]-N-methyl-5-oxopentanamide
SMILESCNC(=O)CCC(C=O)N1C(=O)c2ccc(N3CC(CN4CCC(n5ccc(-c6cnc7ccc(N8CCCC8c8cccc(F)c8)nn67)c5)CC4)C3)cc2C1=O
InChIInChI=1S/C43H46FN9O4/c1-45-41(55)12-8-34(27-54)52-42(56)35-9-7-33(21-36(35)43(52)57)50-24-28(25-50)23-48-17-14-32(15-18-48)49-19-13-30(26-49)38-22-46-39-10-11-40(47-53(38)39)51-16-3-6-37(51)29-4-2-5-31(44)20-29/h2,4-5,7,9-11,13,19-22,26-28,32,34,37H,3,6,8,12,14-18,23-25H2,1H3,(H,45,55)
InChIKeyOQLACQJYZANHOS-UHFFFAOYSA-N
XLogP5.14
TPSA128.39 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500771.90
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 4-[5-[3-[[4-[3-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]pyrrol-1-yl]piperidin-1-yl]methyl]azetidin-1-yl]-1,3-dioxoisoindol-2-yl]-N-methyl-5-oxopentanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[3-[[4-[3-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]pyrrol-1-yl]piperidin-1-yl]methyl]azetidin-1-yl]-1,3-dioxoisoindol-2-yl]-N-methyl-5-oxopentanamide?
The IUPAC name of 4-[5-[3-[[4-[3-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]pyrrol-1-yl]piperidin-1-yl]methyl]azetidin-1-yl]-1,3-dioxoisoindol-2-yl]-N-methyl-5-oxopentanamide (CID 146410909) is 4-[5-[3-[[4-[3-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]pyrrol-1-yl]piperidin-1-yl]methyl]azetidin-1-yl]-1,3-dioxoisoindol-2-yl]-N-methyl-5-oxopentanamide.
What is the SMILES notation for 4-[5-[3-[[4-[3-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]pyrrol-1-yl]piperidin-1-yl]methyl]azetidin-1-yl]-1,3-dioxoisoindol-2-yl]-N-methyl-5-oxopentanamide?
The canonical SMILES for 4-[5-[3-[[4-[3-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]pyrrol-1-yl]piperidin-1-yl]methyl]azetidin-1-yl]-1,3-dioxoisoindol-2-yl]-N-methyl-5-oxopentanamide is CNC(=O)CCC(C=O)N1C(=O)c2ccc(N3CC(CN4CCC(n5ccc(-c6cnc7ccc(N8CCCC8c8cccc(F)c8)nn67)c5)CC4)C3)cc2C1=O.
What is the InChIKey of 4-[5-[3-[[4-[3-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]pyrrol-1-yl]piperidin-1-yl]methyl]azetidin-1-yl]-1,3-dioxoisoindol-2-yl]-N-methyl-5-oxopentanamide?
The InChIKey is OQLACQJYZANHOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H46FN9O4/c1-45-41(55)12-8-34(27-54)52-42(56)35-9-7-33(21-36(35)43(52)57)50-24-28(25-50)23-48-17-14-32(15-18-48)49-19-13-30(26-49)38-22-46-39-10-11-40(47-53(38)39)51-16-3-6-37(51)29-4-2-5-31(44)20-29/h2,4-5,7,9-11,13,19-22,26-28,32,34,37H,3,6,8,12,14-18,23-25H2,1H3,(H,45,55).
What are the key properties of 4-[5-[3-[[4-[3-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]pyrrol-1-yl]piperidin-1-yl]methyl]azetidin-1-yl]-1,3-dioxoisoindol-2-yl]-N-methyl-5-oxopentanamide?
4-[5-[3-[[4-[3-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]pyrrol-1-yl]piperidin-1-yl]methyl]azetidin-1-yl]-1,3-dioxoisoindol-2-yl]-N-methyl-5-oxopentanamide has a molecular weight of 771.90 g/mol, XLogP of 5.14, 12 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[3-[[4-[3-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]pyrrol-1-yl]piperidin-1-yl]methyl]azetidin-1-yl]-1,3-dioxoisoindol-2-yl]-N-methyl-5-oxopentanamide is sourced from PubChem (CID 146410909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).