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

C21H21F3N6O — CID 167161341

IUPAC[3-[6-[1-(difluoromethyl)pyrazol-4-yl]pyrrolo[1,2-b]pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-[(1S,2R)-2-fluorocyclopropyl]methanone
SMILESO=C([C@@H]1C[C@H]1F)N1C2CCC1CN(c1ccnn3cc(-c4cnn(C(F)F)c4)cc13)C2
InChIInChI=1S/C21H21F3N6O/c22-17-6-16(17)20(31)30-14-1-2-15(30)11-27(10-14)18-3-4-25-28-8-12(5-19(18)28)13-7-26-29(9-13)21(23)24/h3-5,7-9,14-17,21H,1-2,6,10-11H2/t14?,15?,16-,17-/m1/s1
InChIKeyKDDAYFKJJLUWTR-BHUNQDJPSA-N
MW430.43 g/mol
LogP3.13
Rot. Bonds4

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

[3-[6-[1-(difluoromethyl)pyrazol-4-yl]pyrrolo[1,2-b]pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-[(1S,2R)-2-fluorocyclopropyl]methanone (PubChem CID 167161341) has the molecular formula C21H21F3N6O and a molecular weight of 430.43 g/mol. Its IUPAC name is [3-[6-[1-(difluoromethyl)pyrazol-4-yl]pyrrolo[1,2-b]pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-[(1S,2R)-2-fluorocyclopropyl]methanone.

Molecular Properties

Compound Name[3-[6-[1-(difluoromethyl)pyrazol-4-yl]pyrrolo[1,2-b]pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-[(1S,2R)-2-fluorocyclopropyl]methanone
PubChem CID167161341
Molecular FormulaC21H21F3N6O
Molecular Weight430.43 g/mol
Exact Mass430.17
IUPAC Name[3-[6-[1-(difluoromethyl)pyrazol-4-yl]pyrrolo[1,2-b]pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-[(1S,2R)-2-fluorocyclopropyl]methanone
SMILESO=C([C@@H]1C[C@H]1F)N1C2CCC1CN(c1ccnn3cc(-c4cnn(C(F)F)c4)cc13)C2
InChIInChI=1S/C21H21F3N6O/c22-17-6-16(17)20(31)30-14-1-2-15(30)11-27(10-14)18-3-4-25-28-8-12(5-19(18)28)13-7-26-29(9-13)21(23)24/h3-5,7-9,14-17,21H,1-2,6,10-11H2/t14?,15?,16-,17-/m1/s1
InChIKeyKDDAYFKJJLUWTR-BHUNQDJPSA-N
XLogP3.13
TPSA58.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.43
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of [3-[6-[1-(difluoromethyl)pyrazol-4-yl]pyrrolo[1,2-b]pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-[(1S,2R)-2-fluorocyclopropyl]methanone?
The IUPAC name of [3-[6-[1-(difluoromethyl)pyrazol-4-yl]pyrrolo[1,2-b]pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-[(1S,2R)-2-fluorocyclopropyl]methanone (CID 167161341) is [3-[6-[1-(difluoromethyl)pyrazol-4-yl]pyrrolo[1,2-b]pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-[(1S,2R)-2-fluorocyclopropyl]methanone.
What is the SMILES notation for [3-[6-[1-(difluoromethyl)pyrazol-4-yl]pyrrolo[1,2-b]pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-[(1S,2R)-2-fluorocyclopropyl]methanone?
The canonical SMILES for [3-[6-[1-(difluoromethyl)pyrazol-4-yl]pyrrolo[1,2-b]pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-[(1S,2R)-2-fluorocyclopropyl]methanone is O=C([C@@H]1C[C@H]1F)N1C2CCC1CN(c1ccnn3cc(-c4cnn(C(F)F)c4)cc13)C2.
What is the InChIKey of [3-[6-[1-(difluoromethyl)pyrazol-4-yl]pyrrolo[1,2-b]pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-[(1S,2R)-2-fluorocyclopropyl]methanone?
The InChIKey is KDDAYFKJJLUWTR-BHUNQDJPSA-N. The full InChI is InChI=1S/C21H21F3N6O/c22-17-6-16(17)20(31)30-14-1-2-15(30)11-27(10-14)18-3-4-25-28-8-12(5-19(18)28)13-7-26-29(9-13)21(23)24/h3-5,7-9,14-17,21H,1-2,6,10-11H2/t14?,15?,16-,17-/m1/s1.
What are the key properties of [3-[6-[1-(difluoromethyl)pyrazol-4-yl]pyrrolo[1,2-b]pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-[(1S,2R)-2-fluorocyclopropyl]methanone?
[3-[6-[1-(difluoromethyl)pyrazol-4-yl]pyrrolo[1,2-b]pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-[(1S,2R)-2-fluorocyclopropyl]methanone has a molecular weight of 430.43 g/mol, XLogP of 3.13, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[6-[1-(difluoromethyl)pyrazol-4-yl]pyrrolo[1,2-b]pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-[(1S,2R)-2-fluorocyclopropyl]methanone is sourced from PubChem (CID 167161341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).