5-bromo-3-[6-[[1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyridazin-3-yl]-2-hydroxybenzonitrile

C21H17BrFN5O — CID 136627800

IUPAC5-bromo-3-[6-[[1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyridazin-3-yl]-2-hydroxybenzonitrile
SMILESN#Cc1cc(Br)cc(-c2ccc(NCC3(c4ncccc4F)CCC3)nn2)c1O
InChIInChI=1S/C21H17BrFN5O/c22-14-9-13(11-24)19(29)15(10-14)17-4-5-18(28-27-17)26-12-21(6-2-7-21)20-16(23)3-1-8-25-20/h1,3-5,8-10,29H,2,6-7,12H2,(H,26,28)
InChIKeyCXVBIVPSLOBZGP-UHFFFAOYSA-N
MW454.30 g/mol
LogP4.55
Rot. Bonds5

About 5-bromo-3-[6-[[1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyridazin-3-yl]-2-hydroxybenzonitrile

5-bromo-3-[6-[[1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyridazin-3-yl]-2-hydroxybenzonitrile (PubChem CID 136627800) has the molecular formula C21H17BrFN5O and a molecular weight of 454.30 g/mol. Its IUPAC name is 5-bromo-3-[6-[[1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyridazin-3-yl]-2-hydroxybenzonitrile.

Molecular Properties

Compound Name5-bromo-3-[6-[[1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyridazin-3-yl]-2-hydroxybenzonitrile
PubChem CID136627800
Molecular FormulaC21H17BrFN5O
Molecular Weight454.30 g/mol
Exact Mass453.06
IUPAC Name5-bromo-3-[6-[[1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyridazin-3-yl]-2-hydroxybenzonitrile
SMILESN#Cc1cc(Br)cc(-c2ccc(NCC3(c4ncccc4F)CCC3)nn2)c1O
InChIInChI=1S/C21H17BrFN5O/c22-14-9-13(11-24)19(29)15(10-14)17-4-5-18(28-27-17)26-12-21(6-2-7-21)20-16(23)3-1-8-25-20/h1,3-5,8-10,29H,2,6-7,12H2,(H,26,28)
InChIKeyCXVBIVPSLOBZGP-UHFFFAOYSA-N
XLogP4.55
TPSA94.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.30
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

amino-[3-[6-[[1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyridazin-3-yl]-1H-pyrazol-5-yl]methanol
CID 123726192
amino-[5-[6-[[1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyridazin-3-yl]-1,2-oxazol-3-yl]methanol
CID 131981877
3-[6-[(3-fluoro-1-pyridin-2-ylcyclobutyl)methylamino]pyridazin-3-yl]-2-hydroxy-5-methylbenzonitrile
CID 136949527
6-(2-chloro-3-pyridinyl)-N-[[1-(3-fluoro-2-pyridinyl)cyclobutyl]methyl]pyridazin-3-amine;N-[[1-(3-fluoro-2-pyridinyl)cyclobutyl]methyl]-6-(2-methoxy-3-pyridinyl)pyridazin-3-amine
CID 159158984
2-[6-[[1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyridazin-3-yl]cyclopropane-1-carboxamide
CID 77432036
4-fluoro-3-[6-[[3-fluoro-1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyridazin-3-yl]benzoic acid
CID 67453651
N-[[2-[6-[[1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyridazin-3-yl]-1,3-thiazol-5-yl]methyl]formamide
CID 121286033
6-(5-bromo-2-fluoro-4-methoxyphenyl)-N-[[3-fluoro-1-(3-fluoro-2-pyridinyl)cyclobutyl]methyl]pyridazin-3-amine
CID 121285998
methyl 2-[6-[[1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyridazin-3-yl]-1-methylimidazole-4-carboxylate
CID 67453912
[2-[6-[[1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyridazin-3-yl]-1,3-oxazol-4-yl] methyl carbonate
CID 121281412
3-[6-[[1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyridazin-3-yl]-3,4-dihydro-1,2,4-triazol-5-one
CID 77431981
N-[[2-[6-[[1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyridazin-3-yl]-1,3-thiazol-5-yl]methyl]-2-methylpropane-2-sulfinamide
CID 67452874

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-[6-[[1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyridazin-3-yl]-2-hydroxybenzonitrile?
The IUPAC name of 5-bromo-3-[6-[[1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyridazin-3-yl]-2-hydroxybenzonitrile (CID 136627800) is 5-bromo-3-[6-[[1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyridazin-3-yl]-2-hydroxybenzonitrile.
What is the SMILES notation for 5-bromo-3-[6-[[1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyridazin-3-yl]-2-hydroxybenzonitrile?
The canonical SMILES for 5-bromo-3-[6-[[1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyridazin-3-yl]-2-hydroxybenzonitrile is N#Cc1cc(Br)cc(-c2ccc(NCC3(c4ncccc4F)CCC3)nn2)c1O.
What is the InChIKey of 5-bromo-3-[6-[[1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyridazin-3-yl]-2-hydroxybenzonitrile?
The InChIKey is CXVBIVPSLOBZGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrFN5O/c22-14-9-13(11-24)19(29)15(10-14)17-4-5-18(28-27-17)26-12-21(6-2-7-21)20-16(23)3-1-8-25-20/h1,3-5,8-10,29H,2,6-7,12H2,(H,26,28).
What are the key properties of 5-bromo-3-[6-[[1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyridazin-3-yl]-2-hydroxybenzonitrile?
5-bromo-3-[6-[[1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyridazin-3-yl]-2-hydroxybenzonitrile has a molecular weight of 454.30 g/mol, XLogP of 4.55, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-[6-[[1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyridazin-3-yl]-2-hydroxybenzonitrile is sourced from PubChem (CID 136627800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).