N-[6-bromo-3-[(3,3-difluoroazetidin-1-yl)methyl]-2-pyridinyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide

C16H19BrF2N4O — CID 153456692

IUPACN-[6-bromo-3-[(3,3-difluoroazetidin-1-yl)methyl]-2-pyridinyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCC12CC(C(=O)Nc3nc(Br)ccc3CN3CC(F)(F)C3)NC1C2
InChIInChI=1S/C16H19BrF2N4O/c1-15-4-10(20-11(15)5-15)14(24)22-13-9(2-3-12(17)21-13)6-23-7-16(18,19)8-23/h2-3,10-11,20H,4-8H2,1H3,(H,21,22,24)
InChIKeyIWOUIVUWQYOMOB-UHFFFAOYSA-N
MW401.26 g/mol
LogP2.37
Rot. Bonds4

About N-[6-bromo-3-[(3,3-difluoroazetidin-1-yl)methyl]-2-pyridinyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide

N-[6-bromo-3-[(3,3-difluoroazetidin-1-yl)methyl]-2-pyridinyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 153456692) has the molecular formula C16H19BrF2N4O and a molecular weight of 401.26 g/mol. Its IUPAC name is N-[6-bromo-3-[(3,3-difluoroazetidin-1-yl)methyl]-2-pyridinyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide.

Molecular Properties

Compound NameN-[6-bromo-3-[(3,3-difluoroazetidin-1-yl)methyl]-2-pyridinyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
PubChem CID153456692
Molecular FormulaC16H19BrF2N4O
Molecular Weight401.26 g/mol
Exact Mass400.07
IUPAC NameN-[6-bromo-3-[(3,3-difluoroazetidin-1-yl)methyl]-2-pyridinyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCC12CC(C(=O)Nc3nc(Br)ccc3CN3CC(F)(F)C3)NC1C2
InChIInChI=1S/C16H19BrF2N4O/c1-15-4-10(20-11(15)5-15)14(24)22-13-9(2-3-12(17)21-13)6-23-7-16(18,19)8-23/h2-3,10-11,20H,4-8H2,1H3,(H,21,22,24)
InChIKeyIWOUIVUWQYOMOB-UHFFFAOYSA-N
XLogP2.37
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.26
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

(3S,5R)-N-[6-chloro-3-(morpholin-4-ylmethyl)-2-pyridinyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 166696969
(1R,3S,5R)-N-(6-bromo-3-cyclopropyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 126643073
N-(6-bromo-5-fluoro-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide;hydrochloride
CID 153456542
(1R,3S,5R)-N-(6-bromo-5-fluoro-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide;hydrochloride
CID 135318781
(1R,3S,5R)-N-(6-bromo-4-propyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 135317505
5-methyl-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 167316692
(1R,3S,5R)-5-methyl-N-[6-(trifluoromethyl)pyrazin-2-yl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 176786633
N-(6-bromo-3-methyl-2-pyridinyl)-5-[(4-methylimidazol-1-yl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 153456699
(1R,3S,5R)-N-(6-bromo-3-methyl-2-pyridinyl)-5-[(3,3,3-trifluoropropanoylamino)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 142420531
(1R,3S,5R)-3-[[6-bromo-3-[(dimethylamino)methyl]-2-pyridinyl]carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexane-2-carboxylic acid
CID 135318193
N-(6-bromo-3-methyl-2-pyridinyl)-5-[(1,3-dioxoisoindol-2-yl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide;hydrochloride
CID 153456766
tert-butyl 3-[[6-bromo-3-(methoxymethyl)-2-pyridinyl]carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 135317983

Frequently Asked Questions

What is the IUPAC name of N-[6-bromo-3-[(3,3-difluoroazetidin-1-yl)methyl]-2-pyridinyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The IUPAC name of N-[6-bromo-3-[(3,3-difluoroazetidin-1-yl)methyl]-2-pyridinyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide (CID 153456692) is N-[6-bromo-3-[(3,3-difluoroazetidin-1-yl)methyl]-2-pyridinyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide.
What is the SMILES notation for N-[6-bromo-3-[(3,3-difluoroazetidin-1-yl)methyl]-2-pyridinyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The canonical SMILES for N-[6-bromo-3-[(3,3-difluoroazetidin-1-yl)methyl]-2-pyridinyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide is CC12CC(C(=O)Nc3nc(Br)ccc3CN3CC(F)(F)C3)NC1C2.
What is the InChIKey of N-[6-bromo-3-[(3,3-difluoroazetidin-1-yl)methyl]-2-pyridinyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The InChIKey is IWOUIVUWQYOMOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrF2N4O/c1-15-4-10(20-11(15)5-15)14(24)22-13-9(2-3-12(17)21-13)6-23-7-16(18,19)8-23/h2-3,10-11,20H,4-8H2,1H3,(H,21,22,24).
What are the key properties of N-[6-bromo-3-[(3,3-difluoroazetidin-1-yl)methyl]-2-pyridinyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide?
N-[6-bromo-3-[(3,3-difluoroazetidin-1-yl)methyl]-2-pyridinyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 401.26 g/mol, XLogP of 2.37, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-bromo-3-[(3,3-difluoroazetidin-1-yl)methyl]-2-pyridinyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 153456692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).