[(1S,2R)-2-fluorocyclopropyl]-(2-pyrimidin-2-yl-2,9-diazaspiro[5.5]undecan-9-yl)methanone

C17H23FN4O — CID 131690615

IUPAC[(1S,2R)-2-fluorocyclopropyl]-(2-pyrimidin-2-yl-2,9-diazaspiro[5.5]undecan-9-yl)methanone
SMILESO=C([C@@H]1C[C@H]1F)N1CCC2(CCCN(c3ncccn3)C2)CC1
InChIInChI=1S/C17H23FN4O/c18-14-11-13(14)15(23)21-9-4-17(5-10-21)3-1-8-22(12-17)16-19-6-2-7-20-16/h2,6-7,13-14H,1,3-5,8-12H2/t13-,14-/m1/s1
InChIKeyVRSDVMRHLGGCCY-ZIAGYGMSSA-N
MW318.40 g/mol
LogP2.04
Rot. Bonds2

About [(1S,2R)-2-fluorocyclopropyl]-(2-pyrimidin-2-yl-2,9-diazaspiro[5.5]undecan-9-yl)methanone

[(1S,2R)-2-fluorocyclopropyl]-(2-pyrimidin-2-yl-2,9-diazaspiro[5.5]undecan-9-yl)methanone (PubChem CID 131690615) has the molecular formula C17H23FN4O and a molecular weight of 318.40 g/mol. Its IUPAC name is [(1S,2R)-2-fluorocyclopropyl]-(2-pyrimidin-2-yl-2,9-diazaspiro[5.5]undecan-9-yl)methanone.

Molecular Properties

Compound Name[(1S,2R)-2-fluorocyclopropyl]-(2-pyrimidin-2-yl-2,9-diazaspiro[5.5]undecan-9-yl)methanone
PubChem CID131690615
Molecular FormulaC17H23FN4O
Molecular Weight318.40 g/mol
Exact Mass318.19
IUPAC Name[(1S,2R)-2-fluorocyclopropyl]-(2-pyrimidin-2-yl-2,9-diazaspiro[5.5]undecan-9-yl)methanone
SMILESO=C([C@@H]1C[C@H]1F)N1CCC2(CCCN(c3ncccn3)C2)CC1
InChIInChI=1S/C17H23FN4O/c18-14-11-13(14)15(23)21-9-4-17(5-10-21)3-1-8-22(12-17)16-19-6-2-7-20-16/h2,6-7,13-14H,1,3-5,8-12H2/t13-,14-/m1/s1
InChIKeyVRSDVMRHLGGCCY-ZIAGYGMSSA-N
XLogP2.04
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

pyridin-4-yl-(2-pyrimidin-2-yl-2,9-diazaspiro[5.5]undecan-9-yl)methanone
CID 3234054
oxan-4-yl-(2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-8-yl)methanone
CID 97370007
morpholin-4-yl-[(5S)-9-pyrimidin-2-yl-2,9-diazaspiro[4.5]decan-2-yl]methanone
CID 97450246
2,8-di(pyrimidin-2-yl)-2,8-diazaspiro[4.5]decane
CID 97369995
2-(3-fluorophenyl)-1-(9-pyrimidin-2-yl-2,9-diazaspiro[4.5]decan-2-yl)ethanone
CID 131653455
N,N-dimethyl-9-pyrimidin-2-yl-2-oxa-9-azaspiro[4.5]decane-3-carboxamide
CID 131654701
pyrazin-2-yl-[(5S)-2-pyrimidin-2-yl-2,7-diazaspiro[4.5]decan-7-yl]methanone
CID 3235354
cyclopent-3-en-1-yl-[(5R)-9-(5-fluoropyrimidin-2-yl)-2,9-diazaspiro[4.5]decan-2-yl]methanone
CID 97450304
2-cyclopropylsulfonyl-9-pyrimidin-2-yl-2,9-diazaspiro[4.5]decane
CID 118744483
2-(pyridin-3-ylmethyl)-7-pyrimidin-2-yl-2,7-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 171697210
2-(pyridin-2-ylmethyl)-7-pyrimidin-2-yl-2,7-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 171673288
(5R)-2-(cyclopropylmethyl)-7-pyrimidin-2-yl-2,7-diazaspiro[4.5]decane
CID 97370560

Frequently Asked Questions

What is the IUPAC name of [(1S,2R)-2-fluorocyclopropyl]-(2-pyrimidin-2-yl-2,9-diazaspiro[5.5]undecan-9-yl)methanone?
The IUPAC name of [(1S,2R)-2-fluorocyclopropyl]-(2-pyrimidin-2-yl-2,9-diazaspiro[5.5]undecan-9-yl)methanone (CID 131690615) is [(1S,2R)-2-fluorocyclopropyl]-(2-pyrimidin-2-yl-2,9-diazaspiro[5.5]undecan-9-yl)methanone.
What is the SMILES notation for [(1S,2R)-2-fluorocyclopropyl]-(2-pyrimidin-2-yl-2,9-diazaspiro[5.5]undecan-9-yl)methanone?
The canonical SMILES for [(1S,2R)-2-fluorocyclopropyl]-(2-pyrimidin-2-yl-2,9-diazaspiro[5.5]undecan-9-yl)methanone is O=C([C@@H]1C[C@H]1F)N1CCC2(CCCN(c3ncccn3)C2)CC1.
What is the InChIKey of [(1S,2R)-2-fluorocyclopropyl]-(2-pyrimidin-2-yl-2,9-diazaspiro[5.5]undecan-9-yl)methanone?
The InChIKey is VRSDVMRHLGGCCY-ZIAGYGMSSA-N. The full InChI is InChI=1S/C17H23FN4O/c18-14-11-13(14)15(23)21-9-4-17(5-10-21)3-1-8-22(12-17)16-19-6-2-7-20-16/h2,6-7,13-14H,1,3-5,8-12H2/t13-,14-/m1/s1.
What are the key properties of [(1S,2R)-2-fluorocyclopropyl]-(2-pyrimidin-2-yl-2,9-diazaspiro[5.5]undecan-9-yl)methanone?
[(1S,2R)-2-fluorocyclopropyl]-(2-pyrimidin-2-yl-2,9-diazaspiro[5.5]undecan-9-yl)methanone has a molecular weight of 318.40 g/mol, XLogP of 2.04, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R)-2-fluorocyclopropyl]-(2-pyrimidin-2-yl-2,9-diazaspiro[5.5]undecan-9-yl)methanone is sourced from PubChem (CID 131690615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).