CID 169299827

C13H20BFN5OS — CID 169299827

IUPAC—
SMILESC[B]ON1C2CCC1[C@H](F)[C@H](N(C)c1cnc(SC)nn1)C2
InChIInChI=1S/C13H20BFN5OS/c1-14-21-20-8-4-5-9(20)12(15)10(6-8)19(2)11-7-16-13(22-3)18-17-11/h7-10,12H,4-6H2,1-3H3/t8?,9?,10-,12+/m1/s1
InChIKeyGGRGSVWIMCMQOA-PTFDWCFRSA-N
MW324.21 g/mol
LogP1.57
Rot. Bonds5

About CID 169299827

CID 169299827 (PubChem CID 169299827) has the molecular formula C13H20BFN5OS and a molecular weight of 324.21 g/mol.

Molecular Properties

Compound NameCID 169299827
PubChem CID169299827
Molecular FormulaC13H20BFN5OS
Molecular Weight324.21 g/mol
Exact Mass324.15
IUPAC Name—
SMILESC[B]ON1C2CCC1[C@H](F)[C@H](N(C)c1cnc(SC)nn1)C2
InChIInChI=1S/C13H20BFN5OS/c1-14-21-20-8-4-5-9(20)12(15)10(6-8)19(2)11-7-16-13(22-3)18-17-11/h7-10,12H,4-6H2,1-3H3/t8?,9?,10-,12+/m1/s1
InChIKeyGGRGSVWIMCMQOA-PTFDWCFRSA-N
XLogP1.57
TPSA54.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.21
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

(1S,2R,3R,5R)-2-fluoro-3-[methyl-(3-methylsulfanyl-1,2,4-triazin-6-yl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylic acid
CID 170189288
(1S,2R,3R,5R)-2-fluoro-3-[[3-(6-methoxy-2-methyl-4-oxochromen-7-yl)-1,2,4-triazin-6-yl]-methylamino]-8-azabicyclo[3.2.1]octane-8-carboxylic acid
CID 174110225
[(2R,3S)-2-fluoro-3-[[3-(7-methoxy-2-methyl-1-oxoisoquinolin-6-yl)-1,2,4-triazin-6-yl]-methylamino]-8-azabicyclo[3.2.1]octan-8-yl]-methylborinic acid
CID 169299814
2-[6-[[(1R,2R,3S,5S)-2-fluoro-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-5-(4-fluoropyrazol-1-yl)phenol
CID 166586295
2-fluoro-4-[6-[[(1S,2S,3R,5R)-2-fluoro-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-5-hydroxy-N-methylbenzamide
CID 166586475
tert-butyl (1S,2R,3R,5R)-3-[[6-[4-(4-cyanoimidazol-1-yl)-2-hydroxyphenyl]pyridazin-3-yl]-methylamino]-2-fluoro-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 154676776
(1R,2S,3S,5S)-2-fluoro-3-[methyl-[6-[2-(1-methylpyrazol-4-yl)-6-oxo-1H-pyrimidin-5-yl]pyridazin-3-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylic acid
CID 155046996
2-[6-[[(1S,2R,3R)-3-ethyl-2-fluorocyclohexyl]-methylamino]-1,2,4-triazin-3-yl]-5-(5-fluoro-2-methylsulfanylpyrimidin-4-yl)phenol
CID 174033532
tert-butyl (1S,2R,3R,5R)-3-[[6-[4-chloro-2-(methoxymethoxy)phenyl]pyridazin-3-yl]-methylamino]-2-fluoro-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 154676930
tert-butyl (1S,2S,3S,5S)-3-[[6-[4-(difluoromethyl)-2-methoxyphenyl]pyridazin-3-yl]-methylamino]-2-fluoro-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 155046988
tert-butyl (1R,2S,3S,5S)-3-[[6-[2-chloro-4-[(4-methoxyphenyl)methoxy]pyrimidin-5-yl]pyridazin-3-yl]-methylamino]-2-fluoro-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 154676942
tert-butyl 2-fluoro-3-[[6-(4-formyl-2-methoxyphenyl)pyridazin-3-yl]-methylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 155047235

Frequently Asked Questions

What is the IUPAC name of CID 169299827?
The IUPAC name of CID 169299827 (CID 169299827) is not available.
What is the SMILES notation for CID 169299827?
The canonical SMILES for CID 169299827 is C[B]ON1C2CCC1[C@H](F)[C@H](N(C)c1cnc(SC)nn1)C2.
What is the InChIKey of CID 169299827?
The InChIKey is GGRGSVWIMCMQOA-PTFDWCFRSA-N. The full InChI is InChI=1S/C13H20BFN5OS/c1-14-21-20-8-4-5-9(20)12(15)10(6-8)19(2)11-7-16-13(22-3)18-17-11/h7-10,12H,4-6H2,1-3H3/t8?,9?,10-,12+/m1/s1.
What are the key properties of CID 169299827?
CID 169299827 has a molecular weight of 324.21 g/mol, XLogP of 1.57, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 169299827 is sourced from PubChem (CID 169299827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).