3-[7-[2-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]ethylamino]-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione

C39H39FN10O4 — CID 167435751

IUPAC3-[7-[2-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]ethylamino]-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione
SMILESO=C1CCC(n2c(=O)oc3c(NCCN4CCN(c5cccc(-c6cnc7ccc(N8CCC[C@@H]8c8cccc(F)c8)nn67)n5)CC4)cccc32)C(=O)N1
InChIInChI=1S/C39H39FN10O4/c40-26-6-1-5-25(23-26)29-10-4-17-48(29)35-14-13-33-42-24-32(50(33)45-35)27-7-3-11-34(43-27)47-21-19-46(20-22-47)18-16-41-28-8-2-9-30-37(28)54-39(53)49(30)31-12-15-36(51)44-38(31)52/h1-3,5-9,11,13-14,23-24,29,31,41H,4,10,12,15-22H2,(H,44,51,52)/t29-,31?/m1/s1
InChIKeySNLCZTFPMUXTSK-FDOABKJOSA-N
MW730.81 g/mol
LogP4.39
Rot. Bonds9

About 3-[7-[2-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]ethylamino]-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione

3-[7-[2-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]ethylamino]-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione (PubChem CID 167435751) has the molecular formula C39H39FN10O4 and a molecular weight of 730.81 g/mol. Its IUPAC name is 3-[7-[2-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]ethylamino]-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[7-[2-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]ethylamino]-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione
PubChem CID167435751
Molecular FormulaC39H39FN10O4
Molecular Weight730.81 g/mol
Exact Mass730.31
IUPAC Name3-[7-[2-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]ethylamino]-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione
SMILESO=C1CCC(n2c(=O)oc3c(NCCN4CCN(c5cccc(-c6cnc7ccc(N8CCC[C@@H]8c8cccc(F)c8)nn67)n5)CC4)cccc32)C(=O)N1
InChIInChI=1S/C39H39FN10O4/c40-26-6-1-5-25(23-26)29-10-4-17-48(29)35-14-13-33-42-24-32(50(33)45-35)27-7-3-11-34(43-27)47-21-19-46(20-22-47)18-16-41-28-8-2-9-30-37(28)54-39(53)49(30)31-12-15-36(51)44-38(31)52/h1-3,5-9,11,13-14,23-24,29,31,41H,4,10,12,15-22H2,(H,44,51,52)/t29-,31?/m1/s1
InChIKeySNLCZTFPMUXTSK-FDOABKJOSA-N
XLogP4.39
TPSA146.14 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.81
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 3-[7-[2-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]ethylamino]-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[7-[2-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]ethylamino]-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione?
The IUPAC name of 3-[7-[2-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]ethylamino]-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione (CID 167435751) is 3-[7-[2-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]ethylamino]-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[7-[2-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]ethylamino]-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[7-[2-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]ethylamino]-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione is O=C1CCC(n2c(=O)oc3c(NCCN4CCN(c5cccc(-c6cnc7ccc(N8CCC[C@@H]8c8cccc(F)c8)nn67)n5)CC4)cccc32)C(=O)N1.
What is the InChIKey of 3-[7-[2-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]ethylamino]-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione?
The InChIKey is SNLCZTFPMUXTSK-FDOABKJOSA-N. The full InChI is InChI=1S/C39H39FN10O4/c40-26-6-1-5-25(23-26)29-10-4-17-48(29)35-14-13-33-42-24-32(50(33)45-35)27-7-3-11-34(43-27)47-21-19-46(20-22-47)18-16-41-28-8-2-9-30-37(28)54-39(53)49(30)31-12-15-36(51)44-38(31)52/h1-3,5-9,11,13-14,23-24,29,31,41H,4,10,12,15-22H2,(H,44,51,52)/t29-,31?/m1/s1.
What are the key properties of 3-[7-[2-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]ethylamino]-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione?
3-[7-[2-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]ethylamino]-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione has a molecular weight of 730.81 g/mol, XLogP of 4.39, 9 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-[2-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]ethylamino]-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione is sourced from PubChem (CID 167435751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).