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

C28H29FN6O2 — CID 66684704

IUPAC1-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-3-(6-morpholin-4-yl-2-pyridinyl)propan-1-one
SMILESO=C(CCc1cccc(N2CCOCC2)n1)c1cnc2ccc(N3CCC[C@@H]3c3cccc(F)c3)nn12
InChIInChI=1S/C28H29FN6O2/c29-21-5-1-4-20(18-21)23-7-3-13-34(23)28-12-11-26-30-19-24(35(26)32-28)25(36)10-9-22-6-2-8-27(31-22)33-14-16-37-17-15-33/h1-2,4-6,8,11-12,18-19,23H,3,7,9-10,13-17H2/t23-/m1/s1
InChIKeyTYDSHVMVBASNDM-HSZRJFAPSA-N
MW500.58 g/mol
LogP4.26
Rot. Bonds7

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

1-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-3-(6-morpholin-4-yl-2-pyridinyl)propan-1-one (PubChem CID 66684704) has the molecular formula C28H29FN6O2 and a molecular weight of 500.58 g/mol. Its IUPAC name is 1-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-3-(6-morpholin-4-yl-2-pyridinyl)propan-1-one.

Molecular Properties

Compound Name1-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-3-(6-morpholin-4-yl-2-pyridinyl)propan-1-one
PubChem CID66684704
Molecular FormulaC28H29FN6O2
Molecular Weight500.58 g/mol
Exact Mass500.23
IUPAC Name1-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-3-(6-morpholin-4-yl-2-pyridinyl)propan-1-one
SMILESO=C(CCc1cccc(N2CCOCC2)n1)c1cnc2ccc(N3CCC[C@@H]3c3cccc(F)c3)nn12
InChIInChI=1S/C28H29FN6O2/c29-21-5-1-4-20(18-21)23-7-3-13-34(23)28-12-11-26-30-19-24(35(26)32-28)25(36)10-9-22-6-2-8-27(31-22)33-14-16-37-17-15-33/h1-2,4-6,8,11-12,18-19,23H,3,7,9-10,13-17H2/t23-/m1/s1
InChIKeyTYDSHVMVBASNDM-HSZRJFAPSA-N
XLogP4.26
TPSA75.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.58
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-3-(6-morpholin-4-yl-2-pyridinyl)propan-1-one?
The IUPAC name of 1-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-3-(6-morpholin-4-yl-2-pyridinyl)propan-1-one (CID 66684704) is 1-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-3-(6-morpholin-4-yl-2-pyridinyl)propan-1-one.
What is the SMILES notation for 1-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-3-(6-morpholin-4-yl-2-pyridinyl)propan-1-one?
The canonical SMILES for 1-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-3-(6-morpholin-4-yl-2-pyridinyl)propan-1-one is O=C(CCc1cccc(N2CCOCC2)n1)c1cnc2ccc(N3CCC[C@@H]3c3cccc(F)c3)nn12.
What is the InChIKey of 1-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-3-(6-morpholin-4-yl-2-pyridinyl)propan-1-one?
The InChIKey is TYDSHVMVBASNDM-HSZRJFAPSA-N. The full InChI is InChI=1S/C28H29FN6O2/c29-21-5-1-4-20(18-21)23-7-3-13-34(23)28-12-11-26-30-19-24(35(26)32-28)25(36)10-9-22-6-2-8-27(31-22)33-14-16-37-17-15-33/h1-2,4-6,8,11-12,18-19,23H,3,7,9-10,13-17H2/t23-/m1/s1.
What are the key properties of 1-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-3-(6-morpholin-4-yl-2-pyridinyl)propan-1-one?
1-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-3-(6-morpholin-4-yl-2-pyridinyl)propan-1-one has a molecular weight of 500.58 g/mol, XLogP of 4.26, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-3-(6-morpholin-4-yl-2-pyridinyl)propan-1-one is sourced from PubChem (CID 66684704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).