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

C28H30FN7O2 — CID 58335805

IUPAC(2S)-1-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]-2-hydroxypropan-1-one
SMILESC[C@H](O)C(=O)N1CCN(c2cccc(-c3cnc4ccc(N5CCC[C@@H]5c5cccc(F)c5)nn34)n2)CC1
InChIInChI=1S/C28H30FN7O2/c1-19(37)28(38)34-15-13-33(14-16-34)26-9-3-7-22(31-26)24-18-30-25-10-11-27(32-36(24)25)35-12-4-8-23(35)20-5-2-6-21(29)17-20/h2-3,5-7,9-11,17-19,23,37H,4,8,12-16H2,1H3/t19-,23+/m0/s1
InChIKeyNGNGUNBDPZXICO-WMZHIEFXSA-N
MW515.59 g/mol
LogP3.30
Rot. Bonds5

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

(2S)-1-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]-2-hydroxypropan-1-one (PubChem CID 58335805) has the molecular formula C28H30FN7O2 and a molecular weight of 515.59 g/mol. Its IUPAC name is (2S)-1-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]-2-hydroxypropan-1-one.

Molecular Properties

Compound Name(2S)-1-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]-2-hydroxypropan-1-one
PubChem CID58335805
Molecular FormulaC28H30FN7O2
Molecular Weight515.59 g/mol
Exact Mass515.24
IUPAC Name(2S)-1-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]-2-hydroxypropan-1-one
SMILESC[C@H](O)C(=O)N1CCN(c2cccc(-c3cnc4ccc(N5CCC[C@@H]5c5cccc(F)c5)nn34)n2)CC1
InChIInChI=1S/C28H30FN7O2/c1-19(37)28(38)34-15-13-33(14-16-34)26-9-3-7-22(31-26)24-18-30-25-10-11-27(32-36(24)25)35-12-4-8-23(35)20-5-2-6-21(29)17-20/h2-3,5-7,9-11,17-19,23,37H,4,8,12-16H2,1H3/t19-,23+/m0/s1
InChIKeyNGNGUNBDPZXICO-WMZHIEFXSA-N
XLogP3.30
TPSA90.10 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.59
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]-2-hydroxypropan-1-one?
The IUPAC name of (2S)-1-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]-2-hydroxypropan-1-one (CID 58335805) is (2S)-1-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]-2-hydroxypropan-1-one.
What is the SMILES notation for (2S)-1-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]-2-hydroxypropan-1-one?
The canonical SMILES for (2S)-1-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]-2-hydroxypropan-1-one is C[C@H](O)C(=O)N1CCN(c2cccc(-c3cnc4ccc(N5CCC[C@@H]5c5cccc(F)c5)nn34)n2)CC1.
What is the InChIKey of (2S)-1-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]-2-hydroxypropan-1-one?
The InChIKey is NGNGUNBDPZXICO-WMZHIEFXSA-N. The full InChI is InChI=1S/C28H30FN7O2/c1-19(37)28(38)34-15-13-33(14-16-34)26-9-3-7-22(31-26)24-18-30-25-10-11-27(32-36(24)25)35-12-4-8-23(35)20-5-2-6-21(29)17-20/h2-3,5-7,9-11,17-19,23,37H,4,8,12-16H2,1H3/t19-,23+/m0/s1.
What are the key properties of (2S)-1-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]-2-hydroxypropan-1-one?
(2S)-1-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]-2-hydroxypropan-1-one has a molecular weight of 515.59 g/mol, XLogP of 3.30, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]-2-hydroxypropan-1-one is sourced from PubChem (CID 58335805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).