[3-(2-bromopyrazolo[1,5-a]pyrimidin-7-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-[(1S,2R)-2-fluorocyclopropyl]methanone

C16H17BrFN5O — CID 164572705

IUPAC[3-(2-bromopyrazolo[1,5-a]pyrimidin-7-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-[(1S,2R)-2-fluorocyclopropyl]methanone
SMILESO=C([C@@H]1C[C@H]1F)N1C2CCC1CN(c1ccnc3cc(Br)nn13)C2
InChIInChI=1S/C16H17BrFN5O/c17-13-6-14-19-4-3-15(23(14)20-13)21-7-9-1-2-10(8-21)22(9)16(24)11-5-12(11)18/h3-4,6,9-12H,1-2,5,7-8H2/t9?,10?,11-,12-/m1/s1
InChIKeyFMKHWCRXNQZTQP-KIDURHIOSA-N
MW394.25 g/mol
LogP2.03
Rot. Bonds2

About [3-(2-bromopyrazolo[1,5-a]pyrimidin-7-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-[(1S,2R)-2-fluorocyclopropyl]methanone

[3-(2-bromopyrazolo[1,5-a]pyrimidin-7-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-[(1S,2R)-2-fluorocyclopropyl]methanone (PubChem CID 164572705) has the molecular formula C16H17BrFN5O and a molecular weight of 394.25 g/mol. Its IUPAC name is [3-(2-bromopyrazolo[1,5-a]pyrimidin-7-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-[(1S,2R)-2-fluorocyclopropyl]methanone.

Molecular Properties

Compound Name[3-(2-bromopyrazolo[1,5-a]pyrimidin-7-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-[(1S,2R)-2-fluorocyclopropyl]methanone
PubChem CID164572705
Molecular FormulaC16H17BrFN5O
Molecular Weight394.25 g/mol
Exact Mass393.06
IUPAC Name[3-(2-bromopyrazolo[1,5-a]pyrimidin-7-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-[(1S,2R)-2-fluorocyclopropyl]methanone
SMILESO=C([C@@H]1C[C@H]1F)N1C2CCC1CN(c1ccnc3cc(Br)nn13)C2
InChIInChI=1S/C16H17BrFN5O/c17-13-6-14-19-4-3-15(23(14)20-13)21-7-9-1-2-10(8-21)22(9)16(24)11-5-12(11)18/h3-4,6,9-12H,1-2,5,7-8H2/t9?,10?,11-,12-/m1/s1
InChIKeyFMKHWCRXNQZTQP-KIDURHIOSA-N
XLogP2.03
TPSA53.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.25
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [3-(2-bromopyrazolo[1,5-a]pyrimidin-7-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-[(1S,2R)-2-fluorocyclopropyl]methanone with MolForge

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Related Compounds

[3-(2-cyclopropyl-1H-imidazo[4,5-b]pyridin-7-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-[(1S,2R)-2-fluorocyclopropyl]methanone
CID 167161414
[(1R,2R)-2-fluorocyclopropyl]-[(1S,5R)-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone
CID 118878266
[(1S,2R)-2-fluorocyclopropyl]-[3-[2-(2-methoxy-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone
CID 167161432
[(1S,2R)-2-fluorocyclopropyl]-[3-[6-(6-methoxy-3-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone
CID 167161431
[(1R,2R)-2-fluorocyclopropyl]-[3-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone
CID 164573066
[(1S,2S)-2-methylcyclopropyl]-[3-(2-methylsulfanylpyridine-4-carbonyl)-3,9-diazabicyclo[3.3.1]nonan-9-yl]methanone
CID 166419566
7-cyclopropylpyrazolo[1,5-a]pyrimidine-2-carboxylate
CID 7029195
N-cycloheptyl-1-pyrazolo[1,5-a]pyrimidin-7-ylazetidine-3-carboxamide
CID 134795993
piperidin-1-yl-(1-pyrazolo[1,5-a]pyrimidin-7-ylpiperidin-3-yl)methanone
CID 134797898
2,2-dimethyl-N-(1-pyrazolo[1,5-a]pyrimidin-7-ylazetidin-3-yl)propanamide
CID 134796895
5-[[4-[(1S,5R)-8-(cyclopropanecarbonyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrimidin-2-yl]amino]-3-methylpyridine-2-carboxamide
CID 118878303
cyclopropyl-[(1S,5R)-3-[5-fluoro-2-(pyridazin-4-ylamino)pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone
CID 118878199

Frequently Asked Questions

What is the IUPAC name of [3-(2-bromopyrazolo[1,5-a]pyrimidin-7-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-[(1S,2R)-2-fluorocyclopropyl]methanone?
The IUPAC name of [3-(2-bromopyrazolo[1,5-a]pyrimidin-7-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-[(1S,2R)-2-fluorocyclopropyl]methanone (CID 164572705) is [3-(2-bromopyrazolo[1,5-a]pyrimidin-7-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-[(1S,2R)-2-fluorocyclopropyl]methanone.
What is the SMILES notation for [3-(2-bromopyrazolo[1,5-a]pyrimidin-7-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-[(1S,2R)-2-fluorocyclopropyl]methanone?
The canonical SMILES for [3-(2-bromopyrazolo[1,5-a]pyrimidin-7-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(c1ccnc3cc(Br)nn13)C2.
What is the InChIKey of [3-(2-bromopyrazolo[1,5-a]pyrimidin-7-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-[(1S,2R)-2-fluorocyclopropyl]methanone?
The InChIKey is FMKHWCRXNQZTQP-KIDURHIOSA-N. The full InChI is InChI=1S/C16H17BrFN5O/c17-13-6-14-19-4-3-15(23(14)20-13)21-7-9-1-2-10(8-21)22(9)16(24)11-5-12(11)18/h3-4,6,9-12H,1-2,5,7-8H2/t9?,10?,11-,12-/m1/s1.
What are the key properties of [3-(2-bromopyrazolo[1,5-a]pyrimidin-7-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-[(1S,2R)-2-fluorocyclopropyl]methanone?
[3-(2-bromopyrazolo[1,5-a]pyrimidin-7-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-[(1S,2R)-2-fluorocyclopropyl]methanone has a molecular weight of 394.25 g/mol, XLogP of 2.03, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-bromopyrazolo[1,5-a]pyrimidin-7-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-[(1S,2R)-2-fluorocyclopropyl]methanone is sourced from PubChem (CID 164572705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).