[(1S,2R)-2-fluorocyclopropyl]-[3-[2-(1-methylpyrazol-4-yl)imidazo[1,2-b]pyridazin-8-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone

C20H22FN7O — CID 164573092

IUPAC[(1S,2R)-2-fluorocyclopropyl]-[3-[2-(1-methylpyrazol-4-yl)imidazo[1,2-b]pyridazin-8-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone
SMILESCn1cc(-c2cn3nccc(N4CC5CCC(C4)N5C(=O)[C@@H]4C[C@H]4F)c3n2)cn1
InChIInChI=1S/C20H22FN7O/c1-25-8-12(7-23-25)17-11-27-19(24-17)18(4-5-22-27)26-9-13-2-3-14(10-26)28(13)20(29)15-6-16(15)21/h4-5,7-8,11,13-16H,2-3,6,9-10H2,1H3/t13?,14?,15-,16-/m1/s1
InChIKeyJVJZKTVGPRSEMX-QDIHITRGSA-N
MW395.44 g/mol
LogP1.67
Rot. Bonds3

About [(1S,2R)-2-fluorocyclopropyl]-[3-[2-(1-methylpyrazol-4-yl)imidazo[1,2-b]pyridazin-8-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone

[(1S,2R)-2-fluorocyclopropyl]-[3-[2-(1-methylpyrazol-4-yl)imidazo[1,2-b]pyridazin-8-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone (PubChem CID 164573092) has the molecular formula C20H22FN7O and a molecular weight of 395.44 g/mol. Its IUPAC name is [(1S,2R)-2-fluorocyclopropyl]-[3-[2-(1-methylpyrazol-4-yl)imidazo[1,2-b]pyridazin-8-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone.

Molecular Properties

Compound Name[(1S,2R)-2-fluorocyclopropyl]-[3-[2-(1-methylpyrazol-4-yl)imidazo[1,2-b]pyridazin-8-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone
PubChem CID164573092
Molecular FormulaC20H22FN7O
Molecular Weight395.44 g/mol
Exact Mass395.19
IUPAC Name[(1S,2R)-2-fluorocyclopropyl]-[3-[2-(1-methylpyrazol-4-yl)imidazo[1,2-b]pyridazin-8-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone
SMILESCn1cc(-c2cn3nccc(N4CC5CCC(C4)N5C(=O)[C@@H]4C[C@H]4F)c3n2)cn1
InChIInChI=1S/C20H22FN7O/c1-25-8-12(7-23-25)17-11-27-19(24-17)18(4-5-22-27)26-9-13-2-3-14(10-26)28(13)20(29)15-6-16(15)21/h4-5,7-8,11,13-16H,2-3,6,9-10H2,1H3/t13?,14?,15-,16-/m1/s1
InChIKeyJVJZKTVGPRSEMX-QDIHITRGSA-N
XLogP1.67
TPSA71.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.44
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [(1S,2R)-2-fluorocyclopropyl]-[3-[2-(1-methylpyrazol-4-yl)imidazo[1,2-b]pyridazin-8-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R)-2-fluorocyclopropyl]-[3-[2-(1-methylpyrazol-4-yl)imidazo[1,2-b]pyridazin-8-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone?
The IUPAC name of [(1S,2R)-2-fluorocyclopropyl]-[3-[2-(1-methylpyrazol-4-yl)imidazo[1,2-b]pyridazin-8-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone (CID 164573092) is [(1S,2R)-2-fluorocyclopropyl]-[3-[2-(1-methylpyrazol-4-yl)imidazo[1,2-b]pyridazin-8-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone.
What is the SMILES notation for [(1S,2R)-2-fluorocyclopropyl]-[3-[2-(1-methylpyrazol-4-yl)imidazo[1,2-b]pyridazin-8-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone?
The canonical SMILES for [(1S,2R)-2-fluorocyclopropyl]-[3-[2-(1-methylpyrazol-4-yl)imidazo[1,2-b]pyridazin-8-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone is Cn1cc(-c2cn3nccc(N4CC5CCC(C4)N5C(=O)[C@@H]4C[C@H]4F)c3n2)cn1.
What is the InChIKey of [(1S,2R)-2-fluorocyclopropyl]-[3-[2-(1-methylpyrazol-4-yl)imidazo[1,2-b]pyridazin-8-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone?
The InChIKey is JVJZKTVGPRSEMX-QDIHITRGSA-N. The full InChI is InChI=1S/C20H22FN7O/c1-25-8-12(7-23-25)17-11-27-19(24-17)18(4-5-22-27)26-9-13-2-3-14(10-26)28(13)20(29)15-6-16(15)21/h4-5,7-8,11,13-16H,2-3,6,9-10H2,1H3/t13?,14?,15-,16-/m1/s1.
What are the key properties of [(1S,2R)-2-fluorocyclopropyl]-[3-[2-(1-methylpyrazol-4-yl)imidazo[1,2-b]pyridazin-8-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone?
[(1S,2R)-2-fluorocyclopropyl]-[3-[2-(1-methylpyrazol-4-yl)imidazo[1,2-b]pyridazin-8-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone has a molecular weight of 395.44 g/mol, XLogP of 1.67, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R)-2-fluorocyclopropyl]-[3-[2-(1-methylpyrazol-4-yl)imidazo[1,2-b]pyridazin-8-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone is sourced from PubChem (CID 164573092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).