5-[4-[8-[(1S,2R)-2-fluorocyclopropanecarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrrolo[1,2-b]pyridazin-6-yl]-1-methylpyridin-2-one

C23H24FN5O2 — CID 164572708

IUPAC5-[4-[8-[(1S,2R)-2-fluorocyclopropanecarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrrolo[1,2-b]pyridazin-6-yl]-1-methylpyridin-2-one
SMILESCn1cc(-c2cc3c(N4CC5CCC(C4)N5C(=O)[C@@H]4C[C@H]4F)ccnn3c2)ccc1=O
InChIInChI=1S/C23H24FN5O2/c1-26-10-14(2-5-22(26)30)15-8-21-20(6-7-25-28(21)11-15)27-12-16-3-4-17(13-27)29(16)23(31)18-9-19(18)24/h2,5-8,10-11,16-19H,3-4,9,12-13H2,1H3/t16?,17?,18-,19-/m1/s1
InChIKeyOHKXUWLKZJDNIS-CSODTCANSA-N
MW421.48 g/mol
LogP2.24
Rot. Bonds3

About 5-[4-[8-[(1S,2R)-2-fluorocyclopropanecarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrrolo[1,2-b]pyridazin-6-yl]-1-methylpyridin-2-one

5-[4-[8-[(1S,2R)-2-fluorocyclopropanecarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrrolo[1,2-b]pyridazin-6-yl]-1-methylpyridin-2-one (PubChem CID 164572708) has the molecular formula C23H24FN5O2 and a molecular weight of 421.48 g/mol. Its IUPAC name is 5-[4-[8-[(1S,2R)-2-fluorocyclopropanecarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrrolo[1,2-b]pyridazin-6-yl]-1-methylpyridin-2-one.

Molecular Properties

Compound Name5-[4-[8-[(1S,2R)-2-fluorocyclopropanecarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrrolo[1,2-b]pyridazin-6-yl]-1-methylpyridin-2-one
PubChem CID164572708
Molecular FormulaC23H24FN5O2
Molecular Weight421.48 g/mol
Exact Mass421.19
IUPAC Name5-[4-[8-[(1S,2R)-2-fluorocyclopropanecarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrrolo[1,2-b]pyridazin-6-yl]-1-methylpyridin-2-one
SMILESCn1cc(-c2cc3c(N4CC5CCC(C4)N5C(=O)[C@@H]4C[C@H]4F)ccnn3c2)ccc1=O
InChIInChI=1S/C23H24FN5O2/c1-26-10-14(2-5-22(26)30)15-8-21-20(6-7-25-28(21)11-15)27-12-16-3-4-17(13-27)29(16)23(31)18-9-19(18)24/h2,5-8,10-11,16-19H,3-4,9,12-13H2,1H3/t16?,17?,18-,19-/m1/s1
InChIKeyOHKXUWLKZJDNIS-CSODTCANSA-N
XLogP2.24
TPSA62.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.48
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[8-[(1S,2R)-2-fluorocyclopropanecarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrrolo[1,2-b]pyridazin-6-yl]-1-methylpyridin-2-one?
The IUPAC name of 5-[4-[8-[(1S,2R)-2-fluorocyclopropanecarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrrolo[1,2-b]pyridazin-6-yl]-1-methylpyridin-2-one (CID 164572708) is 5-[4-[8-[(1S,2R)-2-fluorocyclopropanecarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrrolo[1,2-b]pyridazin-6-yl]-1-methylpyridin-2-one.
What is the SMILES notation for 5-[4-[8-[(1S,2R)-2-fluorocyclopropanecarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrrolo[1,2-b]pyridazin-6-yl]-1-methylpyridin-2-one?
The canonical SMILES for 5-[4-[8-[(1S,2R)-2-fluorocyclopropanecarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrrolo[1,2-b]pyridazin-6-yl]-1-methylpyridin-2-one is Cn1cc(-c2cc3c(N4CC5CCC(C4)N5C(=O)[C@@H]4C[C@H]4F)ccnn3c2)ccc1=O.
What is the InChIKey of 5-[4-[8-[(1S,2R)-2-fluorocyclopropanecarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrrolo[1,2-b]pyridazin-6-yl]-1-methylpyridin-2-one?
The InChIKey is OHKXUWLKZJDNIS-CSODTCANSA-N. The full InChI is InChI=1S/C23H24FN5O2/c1-26-10-14(2-5-22(26)30)15-8-21-20(6-7-25-28(21)11-15)27-12-16-3-4-17(13-27)29(16)23(31)18-9-19(18)24/h2,5-8,10-11,16-19H,3-4,9,12-13H2,1H3/t16?,17?,18-,19-/m1/s1.
What are the key properties of 5-[4-[8-[(1S,2R)-2-fluorocyclopropanecarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrrolo[1,2-b]pyridazin-6-yl]-1-methylpyridin-2-one?
5-[4-[8-[(1S,2R)-2-fluorocyclopropanecarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrrolo[1,2-b]pyridazin-6-yl]-1-methylpyridin-2-one has a molecular weight of 421.48 g/mol, XLogP of 2.24, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[8-[(1S,2R)-2-fluorocyclopropanecarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrrolo[1,2-b]pyridazin-6-yl]-1-methylpyridin-2-one is sourced from PubChem (CID 164572708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).