3-[(5S)-5-[4-[[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]methyl]phenyl]-2-oxo-1,3-oxazolidin-3-yl]piperidine-2,6-dione

C40H40FN9O4 — CID 156767395

IUPAC3-[(5S)-5-[4-[[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]methyl]phenyl]-2-oxo-1,3-oxazolidin-3-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2C[C@H](c3ccc(CN4CCN(c5cccc(-c6cnc7ccc(N8CCC[C@@H]8c8cccc(F)c8)nn67)n5)CC4)cc3)OC2=O)C(=O)N1
InChIInChI=1S/C40H40FN9O4/c41-29-5-1-4-28(22-29)31-7-3-17-48(31)37-15-14-35-42-23-33(50(35)45-37)30-6-2-8-36(43-30)47-20-18-46(19-21-47)24-26-9-11-27(12-10-26)34-25-49(40(53)54-34)32-13-16-38(51)44-39(32)52/h1-2,4-6,8-12,14-15,22-23,31-32,34H,3,7,13,16-21,24-25H2,(H,44,51,52)/t31-,32?,34-/m1/s1
InChIKeyMFRFAQKFKXCMNZ-HDMYTLRGSA-N
MW729.82 g/mol
LogP4.89
Rot. Bonds8

About 3-[(5S)-5-[4-[[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]methyl]phenyl]-2-oxo-1,3-oxazolidin-3-yl]piperidine-2,6-dione

3-[(5S)-5-[4-[[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]methyl]phenyl]-2-oxo-1,3-oxazolidin-3-yl]piperidine-2,6-dione (PubChem CID 156767395) has the molecular formula C40H40FN9O4 and a molecular weight of 729.82 g/mol. Its IUPAC name is 3-[(5S)-5-[4-[[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]methyl]phenyl]-2-oxo-1,3-oxazolidin-3-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[(5S)-5-[4-[[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]methyl]phenyl]-2-oxo-1,3-oxazolidin-3-yl]piperidine-2,6-dione
PubChem CID156767395
Molecular FormulaC40H40FN9O4
Molecular Weight729.82 g/mol
Exact Mass729.32
IUPAC Name3-[(5S)-5-[4-[[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]methyl]phenyl]-2-oxo-1,3-oxazolidin-3-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2C[C@H](c3ccc(CN4CCN(c5cccc(-c6cnc7ccc(N8CCC[C@@H]8c8cccc(F)c8)nn67)n5)CC4)cc3)OC2=O)C(=O)N1
InChIInChI=1S/C40H40FN9O4/c41-29-5-1-4-28(22-29)31-7-3-17-48(31)37-15-14-35-42-23-33(50(35)45-37)30-6-2-8-36(43-30)47-20-18-46(19-21-47)24-26-9-11-27(12-10-26)34-25-49(40(53)54-34)32-13-16-38(51)44-39(32)52/h1-2,4-6,8-12,14-15,22-23,31-32,34H,3,7,13,16-21,24-25H2,(H,44,51,52)/t31-,32?,34-/m1/s1
InChIKeyMFRFAQKFKXCMNZ-HDMYTLRGSA-N
XLogP4.89
TPSA128.51 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500729.82
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 3-[(5S)-5-[4-[[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]methyl]phenyl]-2-oxo-1,3-oxazolidin-3-yl]piperidine-2,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(5S)-5-[4-[[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]methyl]phenyl]-2-oxo-1,3-oxazolidin-3-yl]piperidine-2,6-dione?
The IUPAC name of 3-[(5S)-5-[4-[[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]methyl]phenyl]-2-oxo-1,3-oxazolidin-3-yl]piperidine-2,6-dione (CID 156767395) is 3-[(5S)-5-[4-[[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]methyl]phenyl]-2-oxo-1,3-oxazolidin-3-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[(5S)-5-[4-[[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]methyl]phenyl]-2-oxo-1,3-oxazolidin-3-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[(5S)-5-[4-[[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]methyl]phenyl]-2-oxo-1,3-oxazolidin-3-yl]piperidine-2,6-dione is O=C1CCC(N2C[C@H](c3ccc(CN4CCN(c5cccc(-c6cnc7ccc(N8CCC[C@@H]8c8cccc(F)c8)nn67)n5)CC4)cc3)OC2=O)C(=O)N1.
What is the InChIKey of 3-[(5S)-5-[4-[[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]methyl]phenyl]-2-oxo-1,3-oxazolidin-3-yl]piperidine-2,6-dione?
The InChIKey is MFRFAQKFKXCMNZ-HDMYTLRGSA-N. The full InChI is InChI=1S/C40H40FN9O4/c41-29-5-1-4-28(22-29)31-7-3-17-48(31)37-15-14-35-42-23-33(50(35)45-37)30-6-2-8-36(43-30)47-20-18-46(19-21-47)24-26-9-11-27(12-10-26)34-25-49(40(53)54-34)32-13-16-38(51)44-39(32)52/h1-2,4-6,8-12,14-15,22-23,31-32,34H,3,7,13,16-21,24-25H2,(H,44,51,52)/t31-,32?,34-/m1/s1.
What are the key properties of 3-[(5S)-5-[4-[[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]methyl]phenyl]-2-oxo-1,3-oxazolidin-3-yl]piperidine-2,6-dione?
3-[(5S)-5-[4-[[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]methyl]phenyl]-2-oxo-1,3-oxazolidin-3-yl]piperidine-2,6-dione has a molecular weight of 729.82 g/mol, XLogP of 4.89, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5S)-5-[4-[[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]methyl]phenyl]-2-oxo-1,3-oxazolidin-3-yl]piperidine-2,6-dione is sourced from PubChem (CID 156767395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).