[(1R,2S,6R,9R)-6-(3,5-difluorophenyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-(2-methylpyrazol-3-yl)methanone

C22H26F2N4O — CID 165421011

IUPAC[(1R,2S,6R,9R)-6-(3,5-difluorophenyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-(2-methylpyrazol-3-yl)methanone
SMILESCn1nccc1C(=O)N1C[C@@H]2C[C@H](C1)[C@@H]1CCC[C@H](c3cc(F)cc(F)c3)N1C2
InChIInChI=1S/C22H26F2N4O/c1-26-21(5-6-25-26)22(29)27-11-14-7-16(13-27)20-4-2-3-19(28(20)12-14)15-8-17(23)10-18(24)9-15/h5-6,8-10,14,16,19-20H,2-4,7,11-13H2,1H3/t14-,16+,19+,20-/m0/s1
InChIKeyFBNMDGBPLFJRLK-NBPAUJCUSA-N
MW400.47 g/mol
LogP3.39
Rot. Bonds2

About [(1R,2S,6R,9R)-6-(3,5-difluorophenyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-(2-methylpyrazol-3-yl)methanone

[(1R,2S,6R,9R)-6-(3,5-difluorophenyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-(2-methylpyrazol-3-yl)methanone (PubChem CID 165421011) has the molecular formula C22H26F2N4O and a molecular weight of 400.47 g/mol. Its IUPAC name is [(1R,2S,6R,9R)-6-(3,5-difluorophenyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-(2-methylpyrazol-3-yl)methanone.

Molecular Properties

Compound Name[(1R,2S,6R,9R)-6-(3,5-difluorophenyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-(2-methylpyrazol-3-yl)methanone
PubChem CID165421011
Molecular FormulaC22H26F2N4O
Molecular Weight400.47 g/mol
Exact Mass400.21
IUPAC Name[(1R,2S,6R,9R)-6-(3,5-difluorophenyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-(2-methylpyrazol-3-yl)methanone
SMILESCn1nccc1C(=O)N1C[C@@H]2C[C@H](C1)[C@@H]1CCC[C@H](c3cc(F)cc(F)c3)N1C2
InChIInChI=1S/C22H26F2N4O/c1-26-21(5-6-25-26)22(29)27-11-14-7-16(13-27)20-4-2-3-19(28(20)12-14)15-8-17(23)10-18(24)9-15/h5-6,8-10,14,16,19-20H,2-4,7,11-13H2,1H3/t14-,16+,19+,20-/m0/s1
InChIKeyFBNMDGBPLFJRLK-NBPAUJCUSA-N
XLogP3.39
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.47
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(1R,2S,6R,9R)-6-(3,5-difluorophenyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-(2-methylpyrazol-3-yl)methanone with MolForge

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Related Compounds

[(1R,2S,6R,9R)-6-(3,5-difluorophenyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-(2-methoxy-3-pyridinyl)methanone
CID 166614913
3-[(1R,2S,6R,9R)-6-(3,5-difluorophenyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]-4,5-dihydro-1H-pyridazin-6-one
CID 165417670
(1R,2R,9R)-11-(2-ethylpyrazole-3-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 110195034
3-[(1R,2S,6R,9R)-6-(4-methoxyphenyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]-1H-pyrazin-2-one
CID 166622725
[(1R,2S,6R,9R)-6-phenyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone
CID 166620351
[(1R,2S,6R,9R)-6-cyclopropyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-(2-methylsulfanyl-3-pyridinyl)methanone
CID 166623067
[(1R,2S,6R,9R)-6-(4-methoxyphenyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-yl)methanone
CID 166612447
(2R)-2-hydroxy-1-[(1R,2S,6R,9R)-6-(4-methoxyphenyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]propan-1-one
CID 166621215
4-[(1R,9S)-11-(2-methylpyrazole-3-carbonyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-4-yl]benzoic acid
CID 175644226
(3-aminopiperidin-1-yl)-(2-methylpyrazol-3-yl)methanone
CID 61297196
(3-amino-5-methylpiperidin-1-yl)-(2-methylpyrazol-3-yl)methanone
CID 79993620
5-[(1R,2S,6R,9R)-6-(4-methoxyphenyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]-1H-pyrrole-3-carbonitrile
CID 166619963

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,6R,9R)-6-(3,5-difluorophenyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-(2-methylpyrazol-3-yl)methanone?
The IUPAC name of [(1R,2S,6R,9R)-6-(3,5-difluorophenyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-(2-methylpyrazol-3-yl)methanone (CID 165421011) is [(1R,2S,6R,9R)-6-(3,5-difluorophenyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-(2-methylpyrazol-3-yl)methanone.
What is the SMILES notation for [(1R,2S,6R,9R)-6-(3,5-difluorophenyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-(2-methylpyrazol-3-yl)methanone?
The canonical SMILES for [(1R,2S,6R,9R)-6-(3,5-difluorophenyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-(2-methylpyrazol-3-yl)methanone is Cn1nccc1C(=O)N1C[C@@H]2C[C@H](C1)[C@@H]1CCC[C@H](c3cc(F)cc(F)c3)N1C2.
What is the InChIKey of [(1R,2S,6R,9R)-6-(3,5-difluorophenyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-(2-methylpyrazol-3-yl)methanone?
The InChIKey is FBNMDGBPLFJRLK-NBPAUJCUSA-N. The full InChI is InChI=1S/C22H26F2N4O/c1-26-21(5-6-25-26)22(29)27-11-14-7-16(13-27)20-4-2-3-19(28(20)12-14)15-8-17(23)10-18(24)9-15/h5-6,8-10,14,16,19-20H,2-4,7,11-13H2,1H3/t14-,16+,19+,20-/m0/s1.
What are the key properties of [(1R,2S,6R,9R)-6-(3,5-difluorophenyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-(2-methylpyrazol-3-yl)methanone?
[(1R,2S,6R,9R)-6-(3,5-difluorophenyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-(2-methylpyrazol-3-yl)methanone has a molecular weight of 400.47 g/mol, XLogP of 3.39, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,6R,9R)-6-(3,5-difluorophenyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-(2-methylpyrazol-3-yl)methanone is sourced from PubChem (CID 165421011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).