[(2S)-1-[[(3R)-1-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]pyrrolidin-3-yl]amino]-1-oxopropan-2-yl] acetate

C30H32FN7O3 — CID 67307097

IUPAC[(2S)-1-[[(3R)-1-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]pyrrolidin-3-yl]amino]-1-oxopropan-2-yl] acetate
SMILESCC(=O)O[C@@H](C)C(=O)N[C@@H]1CCN(c2cccc(-c3cnc4ccc(N5CCC[C@@H]5c5cccc(F)c5)nn34)n2)C1
InChIInChI=1S/C30H32FN7O3/c1-19(41-20(2)39)30(40)33-23-13-15-36(18-23)28-10-4-8-24(34-28)26-17-32-27-11-12-29(35-38(26)27)37-14-5-9-25(37)21-6-3-7-22(31)16-21/h3-4,6-8,10-12,16-17,19,23,25H,5,9,13-15,18H2,1-2H3,(H,33,40)/t19-,23+,25+/m0/s1
InChIKeyPQHQTMQHZGKUJA-DNVKUUNQSA-N
MW557.63 g/mol
LogP3.92
Rot. Bonds7

About [(2S)-1-[[(3R)-1-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]pyrrolidin-3-yl]amino]-1-oxopropan-2-yl] acetate

[(2S)-1-[[(3R)-1-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]pyrrolidin-3-yl]amino]-1-oxopropan-2-yl] acetate (PubChem CID 67307097) has the molecular formula C30H32FN7O3 and a molecular weight of 557.63 g/mol. Its IUPAC name is [(2S)-1-[[(3R)-1-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]pyrrolidin-3-yl]amino]-1-oxopropan-2-yl] acetate.

Molecular Properties

Compound Name[(2S)-1-[[(3R)-1-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]pyrrolidin-3-yl]amino]-1-oxopropan-2-yl] acetate
PubChem CID67307097
Molecular FormulaC30H32FN7O3
Molecular Weight557.63 g/mol
Exact Mass557.26
IUPAC Name[(2S)-1-[[(3R)-1-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]pyrrolidin-3-yl]amino]-1-oxopropan-2-yl] acetate
SMILESCC(=O)O[C@@H](C)C(=O)N[C@@H]1CCN(c2cccc(-c3cnc4ccc(N5CCC[C@@H]5c5cccc(F)c5)nn34)n2)C1
InChIInChI=1S/C30H32FN7O3/c1-19(41-20(2)39)30(40)33-23-13-15-36(18-23)28-10-4-8-24(34-28)26-17-32-27-11-12-29(35-38(26)27)37-14-5-9-25(37)21-6-3-7-22(31)16-21/h3-4,6-8,10-12,16-17,19,23,25H,5,9,13-15,18H2,1-2H3,(H,33,40)/t19-,23+,25+/m0/s1
InChIKeyPQHQTMQHZGKUJA-DNVKUUNQSA-N
XLogP3.92
TPSA104.96 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.63
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze [(2S)-1-[[(3R)-1-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]pyrrolidin-3-yl]amino]-1-oxopropan-2-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[(3R)-1-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]pyrrolidin-3-yl]amino]-1-oxopropan-2-yl] acetate?
The IUPAC name of [(2S)-1-[[(3R)-1-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]pyrrolidin-3-yl]amino]-1-oxopropan-2-yl] acetate (CID 67307097) is [(2S)-1-[[(3R)-1-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]pyrrolidin-3-yl]amino]-1-oxopropan-2-yl] acetate.
What is the SMILES notation for [(2S)-1-[[(3R)-1-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]pyrrolidin-3-yl]amino]-1-oxopropan-2-yl] acetate?
The canonical SMILES for [(2S)-1-[[(3R)-1-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]pyrrolidin-3-yl]amino]-1-oxopropan-2-yl] acetate is CC(=O)O[C@@H](C)C(=O)N[C@@H]1CCN(c2cccc(-c3cnc4ccc(N5CCC[C@@H]5c5cccc(F)c5)nn34)n2)C1.
What is the InChIKey of [(2S)-1-[[(3R)-1-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]pyrrolidin-3-yl]amino]-1-oxopropan-2-yl] acetate?
The InChIKey is PQHQTMQHZGKUJA-DNVKUUNQSA-N. The full InChI is InChI=1S/C30H32FN7O3/c1-19(41-20(2)39)30(40)33-23-13-15-36(18-23)28-10-4-8-24(34-28)26-17-32-27-11-12-29(35-38(26)27)37-14-5-9-25(37)21-6-3-7-22(31)16-21/h3-4,6-8,10-12,16-17,19,23,25H,5,9,13-15,18H2,1-2H3,(H,33,40)/t19-,23+,25+/m0/s1.
What are the key properties of [(2S)-1-[[(3R)-1-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]pyrrolidin-3-yl]amino]-1-oxopropan-2-yl] acetate?
[(2S)-1-[[(3R)-1-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]pyrrolidin-3-yl]amino]-1-oxopropan-2-yl] acetate has a molecular weight of 557.63 g/mol, XLogP of 3.92, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[[(3R)-1-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]pyrrolidin-3-yl]amino]-1-oxopropan-2-yl] acetate is sourced from PubChem (CID 67307097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).