[(2R)-4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-2-methylpiperazin-1-yl]-[(3R)-morpholin-3-yl]methanone

C31H35FN8O2 — CID 58335565

IUPAC[(2R)-4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-2-methylpiperazin-1-yl]-[(3R)-morpholin-3-yl]methanone
SMILESC[C@@H]1CN(c2cccc(-c3cnc4ccc(N5CCC[C@@H]5c5cccc(F)c5)nn34)n2)CCN1C(=O)[C@H]1COCCN1
InChIInChI=1S/C31H35FN8O2/c1-21-19-37(14-15-38(21)31(41)25-20-42-16-12-33-25)29-9-3-7-24(35-29)27-18-34-28-10-11-30(36-40(27)28)39-13-4-8-26(39)22-5-2-6-23(32)17-22/h2-3,5-7,9-11,17-18,21,25-26,33H,4,8,12-16,19-20H2,1H3/t21-,25-,26-/m1/s1
InChIKeySJQKTVYTYPLAKU-LPPUWEFUSA-N
MW570.67 g/mol
LogP3.30
Rot. Bonds5

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

[(2R)-4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-2-methylpiperazin-1-yl]-[(3R)-morpholin-3-yl]methanone (PubChem CID 58335565) has the molecular formula C31H35FN8O2 and a molecular weight of 570.67 g/mol. Its IUPAC name is [(2R)-4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-2-methylpiperazin-1-yl]-[(3R)-morpholin-3-yl]methanone.

Molecular Properties

Compound Name[(2R)-4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-2-methylpiperazin-1-yl]-[(3R)-morpholin-3-yl]methanone
PubChem CID58335565
Molecular FormulaC31H35FN8O2
Molecular Weight570.67 g/mol
Exact Mass570.29
IUPAC Name[(2R)-4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-2-methylpiperazin-1-yl]-[(3R)-morpholin-3-yl]methanone
SMILESC[C@@H]1CN(c2cccc(-c3cnc4ccc(N5CCC[C@@H]5c5cccc(F)c5)nn34)n2)CCN1C(=O)[C@H]1COCCN1
InChIInChI=1S/C31H35FN8O2/c1-21-19-37(14-15-38(21)31(41)25-20-42-16-12-33-25)29-9-3-7-24(35-29)27-18-34-28-10-11-30(36-40(27)28)39-13-4-8-26(39)22-5-2-6-23(32)17-22/h2-3,5-7,9-11,17-18,21,25-26,33H,4,8,12-16,19-20H2,1H3/t21-,25-,26-/m1/s1
InChIKeySJQKTVYTYPLAKU-LPPUWEFUSA-N
XLogP3.30
TPSA91.13 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.67
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [(2R)-4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-2-methylpiperazin-1-yl]-[(3R)-morpholin-3-yl]methanone?
The IUPAC name of [(2R)-4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-2-methylpiperazin-1-yl]-[(3R)-morpholin-3-yl]methanone (CID 58335565) is [(2R)-4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-2-methylpiperazin-1-yl]-[(3R)-morpholin-3-yl]methanone.
What is the SMILES notation for [(2R)-4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-2-methylpiperazin-1-yl]-[(3R)-morpholin-3-yl]methanone?
The canonical SMILES for [(2R)-4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-2-methylpiperazin-1-yl]-[(3R)-morpholin-3-yl]methanone is C[C@@H]1CN(c2cccc(-c3cnc4ccc(N5CCC[C@@H]5c5cccc(F)c5)nn34)n2)CCN1C(=O)[C@H]1COCCN1.
What is the InChIKey of [(2R)-4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-2-methylpiperazin-1-yl]-[(3R)-morpholin-3-yl]methanone?
The InChIKey is SJQKTVYTYPLAKU-LPPUWEFUSA-N. The full InChI is InChI=1S/C31H35FN8O2/c1-21-19-37(14-15-38(21)31(41)25-20-42-16-12-33-25)29-9-3-7-24(35-29)27-18-34-28-10-11-30(36-40(27)28)39-13-4-8-26(39)22-5-2-6-23(32)17-22/h2-3,5-7,9-11,17-18,21,25-26,33H,4,8,12-16,19-20H2,1H3/t21-,25-,26-/m1/s1.
What are the key properties of [(2R)-4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-2-methylpiperazin-1-yl]-[(3R)-morpholin-3-yl]methanone?
[(2R)-4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-2-methylpiperazin-1-yl]-[(3R)-morpholin-3-yl]methanone has a molecular weight of 570.67 g/mol, XLogP of 3.30, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-2-methylpiperazin-1-yl]-[(3R)-morpholin-3-yl]methanone is sourced from PubChem (CID 58335565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).