[(1S,2R)-2-fluorocyclopropyl]-[3-[6-(2-methyl-4-pyridinyl)pyrrolo[1,2-b]pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone

C23H24FN5O — CID 167161391

IUPAC[(1S,2R)-2-fluorocyclopropyl]-[3-[6-(2-methyl-4-pyridinyl)pyrrolo[1,2-b]pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone
SMILESCc1cc(-c2cc3c(N4CC5CCC(C4)N5C(=O)[C@@H]4C[C@H]4F)ccnn3c2)ccn1
InChIInChI=1S/C23H24FN5O/c1-14-8-15(4-6-25-14)16-9-22-21(5-7-26-28(22)11-16)27-12-17-2-3-18(13-27)29(17)23(30)19-10-20(19)24/h4-9,11,17-20H,2-3,10,12-13H2,1H3/t17?,18?,19-,20-/m1/s1
InChIKeyMWMPTWCLXOZOJB-NTFDOXNWSA-N
MW405.48 g/mol
LogP3.24
Rot. Bonds3

About [(1S,2R)-2-fluorocyclopropyl]-[3-[6-(2-methyl-4-pyridinyl)pyrrolo[1,2-b]pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone

[(1S,2R)-2-fluorocyclopropyl]-[3-[6-(2-methyl-4-pyridinyl)pyrrolo[1,2-b]pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone (PubChem CID 167161391) has the molecular formula C23H24FN5O and a molecular weight of 405.48 g/mol. Its IUPAC name is [(1S,2R)-2-fluorocyclopropyl]-[3-[6-(2-methyl-4-pyridinyl)pyrrolo[1,2-b]pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone.

Molecular Properties

Compound Name[(1S,2R)-2-fluorocyclopropyl]-[3-[6-(2-methyl-4-pyridinyl)pyrrolo[1,2-b]pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone
PubChem CID167161391
Molecular FormulaC23H24FN5O
Molecular Weight405.48 g/mol
Exact Mass405.20
IUPAC Name[(1S,2R)-2-fluorocyclopropyl]-[3-[6-(2-methyl-4-pyridinyl)pyrrolo[1,2-b]pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone
SMILESCc1cc(-c2cc3c(N4CC5CCC(C4)N5C(=O)[C@@H]4C[C@H]4F)ccnn3c2)ccn1
InChIInChI=1S/C23H24FN5O/c1-14-8-15(4-6-25-14)16-9-22-21(5-7-26-28(22)11-16)27-12-17-2-3-18(13-27)29(17)23(30)19-10-20(19)24/h4-9,11,17-20H,2-3,10,12-13H2,1H3/t17?,18?,19-,20-/m1/s1
InChIKeyMWMPTWCLXOZOJB-NTFDOXNWSA-N
XLogP3.24
TPSA53.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.48
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(1S,2R)-2-fluorocyclopropyl]-[3-[6-(2-methyl-4-pyridinyl)pyrrolo[1,2-b]pyridazin-4-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-[6-(2-methyl-4-pyridinyl)pyrrolo[1,2-b]pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone?
The IUPAC name of [(1S,2R)-2-fluorocyclopropyl]-[3-[6-(2-methyl-4-pyridinyl)pyrrolo[1,2-b]pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone (CID 167161391) is [(1S,2R)-2-fluorocyclopropyl]-[3-[6-(2-methyl-4-pyridinyl)pyrrolo[1,2-b]pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone.
What is the SMILES notation for [(1S,2R)-2-fluorocyclopropyl]-[3-[6-(2-methyl-4-pyridinyl)pyrrolo[1,2-b]pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone?
The canonical SMILES for [(1S,2R)-2-fluorocyclopropyl]-[3-[6-(2-methyl-4-pyridinyl)pyrrolo[1,2-b]pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone is Cc1cc(-c2cc3c(N4CC5CCC(C4)N5C(=O)[C@@H]4C[C@H]4F)ccnn3c2)ccn1.
What is the InChIKey of [(1S,2R)-2-fluorocyclopropyl]-[3-[6-(2-methyl-4-pyridinyl)pyrrolo[1,2-b]pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone?
The InChIKey is MWMPTWCLXOZOJB-NTFDOXNWSA-N. The full InChI is InChI=1S/C23H24FN5O/c1-14-8-15(4-6-25-14)16-9-22-21(5-7-26-28(22)11-16)27-12-17-2-3-18(13-27)29(17)23(30)19-10-20(19)24/h4-9,11,17-20H,2-3,10,12-13H2,1H3/t17?,18?,19-,20-/m1/s1.
What are the key properties of [(1S,2R)-2-fluorocyclopropyl]-[3-[6-(2-methyl-4-pyridinyl)pyrrolo[1,2-b]pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone?
[(1S,2R)-2-fluorocyclopropyl]-[3-[6-(2-methyl-4-pyridinyl)pyrrolo[1,2-b]pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone has a molecular weight of 405.48 g/mol, XLogP of 3.24, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R)-2-fluorocyclopropyl]-[3-[6-(2-methyl-4-pyridinyl)pyrrolo[1,2-b]pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone is sourced from PubChem (CID 167161391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).