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

C23H22F3N5O — CID 164573070

IUPAC[3-[6-[2-(difluoromethyl)-4-pyridinyl]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(-c4ccnc(C(F)F)c4)cc13)C2
InChIInChI=1S/C23H22F3N5O/c24-18-9-17(18)23(32)31-15-1-2-16(31)12-29(11-15)20-4-6-28-30-10-14(8-21(20)30)13-3-5-27-19(7-13)22(25)26/h3-8,10,15-18,22H,1-2,9,11-12H2/t15?,16?,17-,18-/m1/s1
InChIKeySCCKJAWCHIQASY-OPQOLIRYSA-N
MW441.46 g/mol
LogP3.87
Rot. Bonds4

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

[3-[6-[2-(difluoromethyl)-4-pyridinyl]pyrrolo[1,2-b]pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-[(1S,2R)-2-fluorocyclopropyl]methanone (PubChem CID 164573070) has the molecular formula C23H22F3N5O and a molecular weight of 441.46 g/mol. Its IUPAC name is [3-[6-[2-(difluoromethyl)-4-pyridinyl]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-[2-(difluoromethyl)-4-pyridinyl]pyrrolo[1,2-b]pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-[(1S,2R)-2-fluorocyclopropyl]methanone
PubChem CID164573070
Molecular FormulaC23H22F3N5O
Molecular Weight441.46 g/mol
Exact Mass441.18
IUPAC Name[3-[6-[2-(difluoromethyl)-4-pyridinyl]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(-c4ccnc(C(F)F)c4)cc13)C2
InChIInChI=1S/C23H22F3N5O/c24-18-9-17(18)23(32)31-15-1-2-16(31)12-29(11-15)20-4-6-28-30-10-14(8-21(20)30)13-3-5-27-19(7-13)22(25)26/h3-8,10,15-18,22H,1-2,9,11-12H2/t15?,16?,17-,18-/m1/s1
InChIKeySCCKJAWCHIQASY-OPQOLIRYSA-N
XLogP3.87
TPSA53.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.46
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-[6-[2-(difluoromethyl)-4-pyridinyl]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-[2-(difluoromethyl)-4-pyridinyl]pyrrolo[1,2-b]pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-[(1S,2R)-2-fluorocyclopropyl]methanone (CID 164573070) is [3-[6-[2-(difluoromethyl)-4-pyridinyl]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-[2-(difluoromethyl)-4-pyridinyl]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-[2-(difluoromethyl)-4-pyridinyl]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(-c4ccnc(C(F)F)c4)cc13)C2.
What is the InChIKey of [3-[6-[2-(difluoromethyl)-4-pyridinyl]pyrrolo[1,2-b]pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-[(1S,2R)-2-fluorocyclopropyl]methanone?
The InChIKey is SCCKJAWCHIQASY-OPQOLIRYSA-N. The full InChI is InChI=1S/C23H22F3N5O/c24-18-9-17(18)23(32)31-15-1-2-16(31)12-29(11-15)20-4-6-28-30-10-14(8-21(20)30)13-3-5-27-19(7-13)22(25)26/h3-8,10,15-18,22H,1-2,9,11-12H2/t15?,16?,17-,18-/m1/s1.
What are the key properties of [3-[6-[2-(difluoromethyl)-4-pyridinyl]pyrrolo[1,2-b]pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-[(1S,2R)-2-fluorocyclopropyl]methanone?
[3-[6-[2-(difluoromethyl)-4-pyridinyl]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 441.46 g/mol, XLogP of 3.87, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[6-[2-(difluoromethyl)-4-pyridinyl]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 164573070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).