2,4-difluoro-N-[[3-(1-methylimidazol-4-yl)sulfonyl-6-pyridin-2-yl-3-azabicyclo[3.1.0]hexan-6-yl]methyl]benzamide

C22H21F2N5O3S — CID 70218666

IUPAC2,4-difluoro-N-[[3-(1-methylimidazol-4-yl)sulfonyl-6-pyridin-2-yl-3-azabicyclo[3.1.0]hexan-6-yl]methyl]benzamide
SMILESCn1cnc(S(=O)(=O)N2CC3C(C2)C3(CNC(=O)c2ccc(F)cc2F)c2ccccn2)c1
InChIInChI=1S/C22H21F2N5O3S/c1-28-11-20(27-13-28)33(31,32)29-9-16-17(10-29)22(16,19-4-2-3-7-25-19)12-26-21(30)15-6-5-14(23)8-18(15)24/h2-8,11,13,16-17H,9-10,12H2,1H3,(H,26,30)
InChIKeyYMKKGZFJEORALW-UHFFFAOYSA-N
MW473.51 g/mol
LogP1.71
Rot. Bonds6

About 2,4-difluoro-N-[[3-(1-methylimidazol-4-yl)sulfonyl-6-pyridin-2-yl-3-azabicyclo[3.1.0]hexan-6-yl]methyl]benzamide

2,4-difluoro-N-[[3-(1-methylimidazol-4-yl)sulfonyl-6-pyridin-2-yl-3-azabicyclo[3.1.0]hexan-6-yl]methyl]benzamide (PubChem CID 70218666) has the molecular formula C22H21F2N5O3S and a molecular weight of 473.51 g/mol. Its IUPAC name is 2,4-difluoro-N-[[3-(1-methylimidazol-4-yl)sulfonyl-6-pyridin-2-yl-3-azabicyclo[3.1.0]hexan-6-yl]methyl]benzamide.

Molecular Properties

Compound Name2,4-difluoro-N-[[3-(1-methylimidazol-4-yl)sulfonyl-6-pyridin-2-yl-3-azabicyclo[3.1.0]hexan-6-yl]methyl]benzamide
PubChem CID70218666
Molecular FormulaC22H21F2N5O3S
Molecular Weight473.51 g/mol
Exact Mass473.13
IUPAC Name2,4-difluoro-N-[[3-(1-methylimidazol-4-yl)sulfonyl-6-pyridin-2-yl-3-azabicyclo[3.1.0]hexan-6-yl]methyl]benzamide
SMILESCn1cnc(S(=O)(=O)N2CC3C(C2)C3(CNC(=O)c2ccc(F)cc2F)c2ccccn2)c1
InChIInChI=1S/C22H21F2N5O3S/c1-28-11-20(27-13-28)33(31,32)29-9-16-17(10-29)22(16,19-4-2-3-7-25-19)12-26-21(30)15-6-5-14(23)8-18(15)24/h2-8,11,13,16-17H,9-10,12H2,1H3,(H,26,30)
InChIKeyYMKKGZFJEORALW-UHFFFAOYSA-N
XLogP1.71
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.51
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2,4-difluoro-N-[[3-(1-methylimidazol-4-yl)sulfonyl-6-pyridin-2-yl-3-azabicyclo[3.1.0]hexan-6-yl]methyl]benzamide?
The IUPAC name of 2,4-difluoro-N-[[3-(1-methylimidazol-4-yl)sulfonyl-6-pyridin-2-yl-3-azabicyclo[3.1.0]hexan-6-yl]methyl]benzamide (CID 70218666) is 2,4-difluoro-N-[[3-(1-methylimidazol-4-yl)sulfonyl-6-pyridin-2-yl-3-azabicyclo[3.1.0]hexan-6-yl]methyl]benzamide.
What is the SMILES notation for 2,4-difluoro-N-[[3-(1-methylimidazol-4-yl)sulfonyl-6-pyridin-2-yl-3-azabicyclo[3.1.0]hexan-6-yl]methyl]benzamide?
The canonical SMILES for 2,4-difluoro-N-[[3-(1-methylimidazol-4-yl)sulfonyl-6-pyridin-2-yl-3-azabicyclo[3.1.0]hexan-6-yl]methyl]benzamide is Cn1cnc(S(=O)(=O)N2CC3C(C2)C3(CNC(=O)c2ccc(F)cc2F)c2ccccn2)c1.
What is the InChIKey of 2,4-difluoro-N-[[3-(1-methylimidazol-4-yl)sulfonyl-6-pyridin-2-yl-3-azabicyclo[3.1.0]hexan-6-yl]methyl]benzamide?
The InChIKey is YMKKGZFJEORALW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F2N5O3S/c1-28-11-20(27-13-28)33(31,32)29-9-16-17(10-29)22(16,19-4-2-3-7-25-19)12-26-21(30)15-6-5-14(23)8-18(15)24/h2-8,11,13,16-17H,9-10,12H2,1H3,(H,26,30).
What are the key properties of 2,4-difluoro-N-[[3-(1-methylimidazol-4-yl)sulfonyl-6-pyridin-2-yl-3-azabicyclo[3.1.0]hexan-6-yl]methyl]benzamide?
2,4-difluoro-N-[[3-(1-methylimidazol-4-yl)sulfonyl-6-pyridin-2-yl-3-azabicyclo[3.1.0]hexan-6-yl]methyl]benzamide has a molecular weight of 473.51 g/mol, XLogP of 1.71, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-difluoro-N-[[3-(1-methylimidazol-4-yl)sulfonyl-6-pyridin-2-yl-3-azabicyclo[3.1.0]hexan-6-yl]methyl]benzamide is sourced from PubChem (CID 70218666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).