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

C22H22FN5O3S — CID 70219156

IUPAC4-fluoro-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)cc2)c2ccccn2)c1
InChIInChI=1S/C22H22FN5O3S/c1-27-12-20(26-14-27)32(30,31)28-10-17-18(11-28)22(17,19-4-2-3-9-24-19)13-25-21(29)15-5-7-16(23)8-6-15/h2-9,12,14,17-18H,10-11,13H2,1H3,(H,25,29)
InChIKeyUOAWMBRZMOMURV-UHFFFAOYSA-N
MW455.52 g/mol
LogP1.57
Rot. Bonds6

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

4-fluoro-N-[[3-(1-methylimidazol-4-yl)sulfonyl-6-pyridin-2-yl-3-azabicyclo[3.1.0]hexan-6-yl]methyl]benzamide (PubChem CID 70219156) has the molecular formula C22H22FN5O3S and a molecular weight of 455.52 g/mol. Its IUPAC name is 4-fluoro-N-[[3-(1-methylimidazol-4-yl)sulfonyl-6-pyridin-2-yl-3-azabicyclo[3.1.0]hexan-6-yl]methyl]benzamide.

Molecular Properties

Compound Name4-fluoro-N-[[3-(1-methylimidazol-4-yl)sulfonyl-6-pyridin-2-yl-3-azabicyclo[3.1.0]hexan-6-yl]methyl]benzamide
PubChem CID70219156
Molecular FormulaC22H22FN5O3S
Molecular Weight455.52 g/mol
Exact Mass455.14
IUPAC Name4-fluoro-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)cc2)c2ccccn2)c1
InChIInChI=1S/C22H22FN5O3S/c1-27-12-20(26-14-27)32(30,31)28-10-17-18(11-28)22(17,19-4-2-3-9-24-19)13-25-21(29)15-5-7-16(23)8-6-15/h2-9,12,14,17-18H,10-11,13H2,1H3,(H,25,29)
InChIKeyUOAWMBRZMOMURV-UHFFFAOYSA-N
XLogP1.57
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.52
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-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 4-fluoro-N-[[3-(1-methylimidazol-4-yl)sulfonyl-6-pyridin-2-yl-3-azabicyclo[3.1.0]hexan-6-yl]methyl]benzamide (CID 70219156) is 4-fluoro-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 4-fluoro-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 4-fluoro-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)cc2)c2ccccn2)c1.
What is the InChIKey of 4-fluoro-N-[[3-(1-methylimidazol-4-yl)sulfonyl-6-pyridin-2-yl-3-azabicyclo[3.1.0]hexan-6-yl]methyl]benzamide?
The InChIKey is UOAWMBRZMOMURV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN5O3S/c1-27-12-20(26-14-27)32(30,31)28-10-17-18(11-28)22(17,19-4-2-3-9-24-19)13-25-21(29)15-5-7-16(23)8-6-15/h2-9,12,14,17-18H,10-11,13H2,1H3,(H,25,29).
What are the key properties of 4-fluoro-N-[[3-(1-methylimidazol-4-yl)sulfonyl-6-pyridin-2-yl-3-azabicyclo[3.1.0]hexan-6-yl]methyl]benzamide?
4-fluoro-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 455.52 g/mol, XLogP of 1.57, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-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 70219156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).