3,5-difluoro-N-[[3-(1-methylimidazol-4-yl)sulfonyl-6-pyridin-2-yl-3-azabicyclo[3.1.0]hexan-6-yl]methyl]benzamide

C22H21F2N5O3S — CID 70219160

IUPAC3,5-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)c2cc(F)cc(F)c2)c2ccccn2)c1
InChIInChI=1S/C22H21F2N5O3S/c1-28-11-20(27-13-28)33(31,32)29-9-17-18(10-29)22(17,19-4-2-3-5-25-19)12-26-21(30)14-6-15(23)8-16(24)7-14/h2-8,11,13,17-18H,9-10,12H2,1H3,(H,26,30)
InChIKeyRELLAMMERMGIHT-UHFFFAOYSA-N
MW473.51 g/mol
LogP1.71
Rot. Bonds6

About 3,5-difluoro-N-[[3-(1-methylimidazol-4-yl)sulfonyl-6-pyridin-2-yl-3-azabicyclo[3.1.0]hexan-6-yl]methyl]benzamide

3,5-difluoro-N-[[3-(1-methylimidazol-4-yl)sulfonyl-6-pyridin-2-yl-3-azabicyclo[3.1.0]hexan-6-yl]methyl]benzamide (PubChem CID 70219160) has the molecular formula C22H21F2N5O3S and a molecular weight of 473.51 g/mol. Its IUPAC name is 3,5-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 Name3,5-difluoro-N-[[3-(1-methylimidazol-4-yl)sulfonyl-6-pyridin-2-yl-3-azabicyclo[3.1.0]hexan-6-yl]methyl]benzamide
PubChem CID70219160
Molecular FormulaC22H21F2N5O3S
Molecular Weight473.51 g/mol
Exact Mass473.13
IUPAC Name3,5-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)c2cc(F)cc(F)c2)c2ccccn2)c1
InChIInChI=1S/C22H21F2N5O3S/c1-28-11-20(27-13-28)33(31,32)29-9-17-18(10-29)22(17,19-4-2-3-5-25-19)12-26-21(30)14-6-15(23)8-16(24)7-14/h2-8,11,13,17-18H,9-10,12H2,1H3,(H,26,30)
InChIKeyRELLAMMERMGIHT-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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Related Compounds

2,4-dichloro-N-((4-(3-fluoropyridin-2-yl)-1-(1-methyl-1H-imidazol-4-ylsulfonyl)piperidin-4-yl)methyl)benzamide
CID 44591637
US10807959, Example 137
CID 146370915
[(3R)-4-[(4-fluoro-7-imidazol-1-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)sulfonyl]-3-methyl-piperazin-1-yl]-phenyl-methanone
CID 24750295
[(3S)-4-[(4-fluoro-7-imidazol-1-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)sulfonyl]-3-methylpiperazin-1-yl]-phenylmethanone
CID 73352185
N-[[(1R,5S)-6-(cyclopropylmethyl)-3-(1-methylimidazol-4-yl)sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-2-(trifluoromethyl)benzamide
CID 76310589
N-[[(1S,5R)-3-(1-methylimidazol-4-yl)sulfonyl-6-pyridin-2-yl-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-2-(trifluoromethyl)benzamide
CID 76325108
N-[[(1R,5S)-6-(cyclopropylmethyl)-3-(1-methylimidazol-4-yl)sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-3-(trifluoromethyl)benzamide
CID 76325109
2,4-dichloro-N-[[(1R,5S)-3-(1-methylimidazol-4-yl)sulfonyl-6-pyridin-2-yl-3-azabicyclo[3.1.0]hexan-6-yl]methyl]benzamide
CID 76328675
2,4-dichloro-N-[[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-pyridin-2-ylmethyl]benzamide
CID 46912220
N-[3-[(5R,10R)-8-amino-7,10-dimethyl-2-(1-methylimidazol-4-yl)sulfonyl-6,6-dioxo-6lambda6-thia-2,7,9-triazaspiro[4.5]dec-8-en-10-yl]-4-fluorophenyl]-5-fluoropyridine-2-carboxamide
CID 76287659
US9656955, Example 37
CID 90404825
US9656955, Example 409
CID 90404971

Frequently Asked Questions

What is the IUPAC name of 3,5-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 3,5-difluoro-N-[[3-(1-methylimidazol-4-yl)sulfonyl-6-pyridin-2-yl-3-azabicyclo[3.1.0]hexan-6-yl]methyl]benzamide (CID 70219160) is 3,5-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 3,5-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 3,5-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)c2cc(F)cc(F)c2)c2ccccn2)c1.
What is the InChIKey of 3,5-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 RELLAMMERMGIHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F2N5O3S/c1-28-11-20(27-13-28)33(31,32)29-9-17-18(10-29)22(17,19-4-2-3-5-25-19)12-26-21(30)14-6-15(23)8-16(24)7-14/h2-8,11,13,17-18H,9-10,12H2,1H3,(H,26,30).
What are the key properties of 3,5-difluoro-N-[[3-(1-methylimidazol-4-yl)sulfonyl-6-pyridin-2-yl-3-azabicyclo[3.1.0]hexan-6-yl]methyl]benzamide?
3,5-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 3,5-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 70219160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).