1-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]-2-phenylmethoxyethanone

C34H34FN7O2 — CID 58335700

IUPAC1-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]-2-phenylmethoxyethanone
SMILESO=C(COCc1ccccc1)N1CCN(c2cccc(-c3cnc4ccc(N5CCC[C@@H]5c5cccc(F)c5)nn34)n2)CC1
InChIInChI=1S/C34H34FN7O2/c35-27-10-4-9-26(21-27)29-12-6-16-41(29)33-15-14-31-36-22-30(42(31)38-33)28-11-5-13-32(37-28)39-17-19-40(20-18-39)34(43)24-44-23-25-7-2-1-3-8-25/h1-5,7-11,13-15,21-22,29H,6,12,16-20,23-24H2/t29-/m1/s1
InChIKeyHIEOXJPFVIGNIH-GDLZYMKVSA-N
MW591.69 g/mol
LogP5.14
Rot. Bonds8

About 1-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]-2-phenylmethoxyethanone

1-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]-2-phenylmethoxyethanone (PubChem CID 58335700) has the molecular formula C34H34FN7O2 and a molecular weight of 591.69 g/mol. Its IUPAC name is 1-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]-2-phenylmethoxyethanone.

Molecular Properties

Compound Name1-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]-2-phenylmethoxyethanone
PubChem CID58335700
Molecular FormulaC34H34FN7O2
Molecular Weight591.69 g/mol
Exact Mass591.28
IUPAC Name1-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]-2-phenylmethoxyethanone
SMILESO=C(COCc1ccccc1)N1CCN(c2cccc(-c3cnc4ccc(N5CCC[C@@H]5c5cccc(F)c5)nn34)n2)CC1
InChIInChI=1S/C34H34FN7O2/c35-27-10-4-9-26(21-27)29-12-6-16-41(29)33-15-14-31-36-22-30(42(31)38-33)28-11-5-13-32(37-28)39-17-19-40(20-18-39)34(43)24-44-23-25-7-2-1-3-8-25/h1-5,7-11,13-15,21-22,29H,6,12,16-20,23-24H2/t29-/m1/s1
InChIKeyHIEOXJPFVIGNIH-GDLZYMKVSA-N
XLogP5.14
TPSA79.10 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.69
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 1-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]-2-phenylmethoxyethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]-2-phenylmethoxyethanone?
The IUPAC name of 1-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]-2-phenylmethoxyethanone (CID 58335700) is 1-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]-2-phenylmethoxyethanone.
What is the SMILES notation for 1-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]-2-phenylmethoxyethanone?
The canonical SMILES for 1-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]-2-phenylmethoxyethanone is O=C(COCc1ccccc1)N1CCN(c2cccc(-c3cnc4ccc(N5CCC[C@@H]5c5cccc(F)c5)nn34)n2)CC1.
What is the InChIKey of 1-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]-2-phenylmethoxyethanone?
The InChIKey is HIEOXJPFVIGNIH-GDLZYMKVSA-N. The full InChI is InChI=1S/C34H34FN7O2/c35-27-10-4-9-26(21-27)29-12-6-16-41(29)33-15-14-31-36-22-30(42(31)38-33)28-11-5-13-32(37-28)39-17-19-40(20-18-39)34(43)24-44-23-25-7-2-1-3-8-25/h1-5,7-11,13-15,21-22,29H,6,12,16-20,23-24H2/t29-/m1/s1.
What are the key properties of 1-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]-2-phenylmethoxyethanone?
1-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]-2-phenylmethoxyethanone has a molecular weight of 591.69 g/mol, XLogP of 5.14, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]-2-phenylmethoxyethanone is sourced from PubChem (CID 58335700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).