[(1S)-1-[4-[3-[4-[6-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]prop-1-ynyl]phenyl]-2-[methyl(1-oxopentan-2-yl)amino]ethyl] formate

C43H47FN8O3 — CID 146410928

IUPAC[(1S)-1-[4-[3-[4-[6-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]prop-1-ynyl]phenyl]-2-[methyl(1-oxopentan-2-yl)amino]ethyl] formate
SMILESCCCC(C=O)N(C)C[C@@H](OC=O)c1ccc(C#CCN2CCN(c3cccc(-c4cnc5ccc(N6CCCC6c6cccc(F)c6)nn45)n3)CC2)cc1
InChIInChI=1S/C43H47FN8O3/c1-3-8-36(30-53)48(2)29-40(55-31-54)33-17-15-32(16-18-33)9-6-21-49-23-25-50(26-24-49)42-14-5-12-37(46-42)39-28-45-41-19-20-43(47-52(39)41)51-22-7-13-38(51)34-10-4-11-35(44)27-34/h4-5,10-12,14-20,27-28,30-31,36,38,40H,3,7-8,13,21-26,29H2,1-2H3/t36?,38?,40-/m1/s1
InChIKeyRUGQUMBYBMJXIS-HWIDEFIVSA-N
MW742.90 g/mol
LogP5.96
Rot. Bonds14

About [(1S)-1-[4-[3-[4-[6-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]prop-1-ynyl]phenyl]-2-[methyl(1-oxopentan-2-yl)amino]ethyl] formate

[(1S)-1-[4-[3-[4-[6-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]prop-1-ynyl]phenyl]-2-[methyl(1-oxopentan-2-yl)amino]ethyl] formate (PubChem CID 146410928) has the molecular formula C43H47FN8O3 and a molecular weight of 742.90 g/mol. Its IUPAC name is [(1S)-1-[4-[3-[4-[6-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]prop-1-ynyl]phenyl]-2-[methyl(1-oxopentan-2-yl)amino]ethyl] formate.

Molecular Properties

Compound Name[(1S)-1-[4-[3-[4-[6-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]prop-1-ynyl]phenyl]-2-[methyl(1-oxopentan-2-yl)amino]ethyl] formate
PubChem CID146410928
Molecular FormulaC43H47FN8O3
Molecular Weight742.90 g/mol
Exact Mass742.38
IUPAC Name[(1S)-1-[4-[3-[4-[6-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]prop-1-ynyl]phenyl]-2-[methyl(1-oxopentan-2-yl)amino]ethyl] formate
SMILESCCCC(C=O)N(C)C[C@@H](OC=O)c1ccc(C#CCN2CCN(c3cccc(-c4cnc5ccc(N6CCCC6c6cccc(F)c6)nn45)n3)CC2)cc1
InChIInChI=1S/C43H47FN8O3/c1-3-8-36(30-53)48(2)29-40(55-31-54)33-17-15-32(16-18-33)9-6-21-49-23-25-50(26-24-49)42-14-5-12-37(46-42)39-28-45-41-19-20-43(47-52(39)41)51-22-7-13-38(51)34-10-4-11-35(44)27-34/h4-5,10-12,14-20,27-28,30-31,36,38,40H,3,7-8,13,21-26,29H2,1-2H3/t36?,38?,40-/m1/s1
InChIKeyRUGQUMBYBMJXIS-HWIDEFIVSA-N
XLogP5.96
TPSA99.41 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500742.90
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [(1S)-1-[4-[3-[4-[6-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]prop-1-ynyl]phenyl]-2-[methyl(1-oxopentan-2-yl)amino]ethyl] formate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[4-[3-[4-[6-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]prop-1-ynyl]phenyl]-2-[methyl(1-oxopentan-2-yl)amino]ethyl] formate?
The IUPAC name of [(1S)-1-[4-[3-[4-[6-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]prop-1-ynyl]phenyl]-2-[methyl(1-oxopentan-2-yl)amino]ethyl] formate (CID 146410928) is [(1S)-1-[4-[3-[4-[6-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]prop-1-ynyl]phenyl]-2-[methyl(1-oxopentan-2-yl)amino]ethyl] formate.
What is the SMILES notation for [(1S)-1-[4-[3-[4-[6-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]prop-1-ynyl]phenyl]-2-[methyl(1-oxopentan-2-yl)amino]ethyl] formate?
The canonical SMILES for [(1S)-1-[4-[3-[4-[6-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]prop-1-ynyl]phenyl]-2-[methyl(1-oxopentan-2-yl)amino]ethyl] formate is CCCC(C=O)N(C)C[C@@H](OC=O)c1ccc(C#CCN2CCN(c3cccc(-c4cnc5ccc(N6CCCC6c6cccc(F)c6)nn45)n3)CC2)cc1.
What is the InChIKey of [(1S)-1-[4-[3-[4-[6-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]prop-1-ynyl]phenyl]-2-[methyl(1-oxopentan-2-yl)amino]ethyl] formate?
The InChIKey is RUGQUMBYBMJXIS-HWIDEFIVSA-N. The full InChI is InChI=1S/C43H47FN8O3/c1-3-8-36(30-53)48(2)29-40(55-31-54)33-17-15-32(16-18-33)9-6-21-49-23-25-50(26-24-49)42-14-5-12-37(46-42)39-28-45-41-19-20-43(47-52(39)41)51-22-7-13-38(51)34-10-4-11-35(44)27-34/h4-5,10-12,14-20,27-28,30-31,36,38,40H,3,7-8,13,21-26,29H2,1-2H3/t36?,38?,40-/m1/s1.
What are the key properties of [(1S)-1-[4-[3-[4-[6-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]prop-1-ynyl]phenyl]-2-[methyl(1-oxopentan-2-yl)amino]ethyl] formate?
[(1S)-1-[4-[3-[4-[6-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]prop-1-ynyl]phenyl]-2-[methyl(1-oxopentan-2-yl)amino]ethyl] formate has a molecular weight of 742.90 g/mol, XLogP of 5.96, 14 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-[4-[3-[4-[6-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]prop-1-ynyl]phenyl]-2-[methyl(1-oxopentan-2-yl)amino]ethyl] formate is sourced from PubChem (CID 146410928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).