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

C22H23FN6O — CID 164572830

IUPAC[(1S,2R)-2-fluorocyclopropyl]-[3-[6-(6-methylpyrimidin-4-yl)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)ncn1
InChIInChI=1S/C22H23FN6O/c1-13-6-19(25-12-24-13)14-7-21-20(4-5-26-28(21)9-14)27-10-15-2-3-16(11-27)29(15)22(30)17-8-18(17)23/h4-7,9,12,15-18H,2-3,8,10-11H2,1H3/t15?,16?,17-,18-/m1/s1
InChIKeyUXZNPNAFRVEHTO-OPQOLIRYSA-N
MW406.47 g/mol
LogP2.64
Rot. Bonds3

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

[(1S,2R)-2-fluorocyclopropyl]-[3-[6-(6-methylpyrimidin-4-yl)pyrrolo[1,2-b]pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone (PubChem CID 164572830) has the molecular formula C22H23FN6O and a molecular weight of 406.47 g/mol. Its IUPAC name is [(1S,2R)-2-fluorocyclopropyl]-[3-[6-(6-methylpyrimidin-4-yl)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-(6-methylpyrimidin-4-yl)pyrrolo[1,2-b]pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone
PubChem CID164572830
Molecular FormulaC22H23FN6O
Molecular Weight406.47 g/mol
Exact Mass406.19
IUPAC Name[(1S,2R)-2-fluorocyclopropyl]-[3-[6-(6-methylpyrimidin-4-yl)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)ncn1
InChIInChI=1S/C22H23FN6O/c1-13-6-19(25-12-24-13)14-7-21-20(4-5-26-28(21)9-14)27-10-15-2-3-16(11-27)29(15)22(30)17-8-18(17)23/h4-7,9,12,15-18H,2-3,8,10-11H2,1H3/t15?,16?,17-,18-/m1/s1
InChIKeyUXZNPNAFRVEHTO-OPQOLIRYSA-N
XLogP2.64
TPSA66.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.47
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(1S,2R)-2-fluorocyclopropyl]-[3-[6-(6-methylpyrimidin-4-yl)pyrrolo[1,2-b]pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(1S,2R)-2-fluorocyclopropyl]-[3-[6-(6-methylpyrimidin-4-yl)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-(6-methylpyrimidin-4-yl)pyrrolo[1,2-b]pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone (CID 164572830) is [(1S,2R)-2-fluorocyclopropyl]-[3-[6-(6-methylpyrimidin-4-yl)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-(6-methylpyrimidin-4-yl)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-(6-methylpyrimidin-4-yl)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)ncn1.
What is the InChIKey of [(1S,2R)-2-fluorocyclopropyl]-[3-[6-(6-methylpyrimidin-4-yl)pyrrolo[1,2-b]pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone?
The InChIKey is UXZNPNAFRVEHTO-OPQOLIRYSA-N. The full InChI is InChI=1S/C22H23FN6O/c1-13-6-19(25-12-24-13)14-7-21-20(4-5-26-28(21)9-14)27-10-15-2-3-16(11-27)29(15)22(30)17-8-18(17)23/h4-7,9,12,15-18H,2-3,8,10-11H2,1H3/t15?,16?,17-,18-/m1/s1.
What are the key properties of [(1S,2R)-2-fluorocyclopropyl]-[3-[6-(6-methylpyrimidin-4-yl)pyrrolo[1,2-b]pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone?
[(1S,2R)-2-fluorocyclopropyl]-[3-[6-(6-methylpyrimidin-4-yl)pyrrolo[1,2-b]pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone has a molecular weight of 406.47 g/mol, XLogP of 2.64, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R)-2-fluorocyclopropyl]-[3-[6-(6-methylpyrimidin-4-yl)pyrrolo[1,2-b]pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone is sourced from PubChem (CID 164572830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).