N-[(2S,3R)-1-(bicyclo[1.1.1]pentane-1-carbonyl)-2-[[6-(3,5-difluorophenyl)-2-pyridinyl]methyl]-4,4-difluoropyrrolidin-3-yl]methanesulfonamide

C23H23F4N3O3S — CID 154617056

IUPACN-[(2S,3R)-1-(bicyclo[1.1.1]pentane-1-carbonyl)-2-[[6-(3,5-difluorophenyl)-2-pyridinyl]methyl]-4,4-difluoropyrrolidin-3-yl]methanesulfonamide
SMILESCS(=O)(=O)N[C@@H]1[C@H](Cc2cccc(-c3cc(F)cc(F)c3)n2)N(C(=O)C23CC(C2)C3)CC1(F)F
InChIInChI=1S/C23H23F4N3O3S/c1-34(32,33)29-20-19(30(12-23(20,26)27)21(31)22-9-13(10-22)11-22)8-17-3-2-4-18(28-17)14-5-15(24)7-16(25)6-14/h2-7,13,19-20,29H,8-12H2,1H3/t13?,19-,20+,22?/m0/s1
InChIKeyBTYOLSIUNWGWFX-DSGSIJLDSA-N
MW497.51 g/mol
LogP3.13
Rot. Bonds6

About N-[(2S,3R)-1-(bicyclo[1.1.1]pentane-1-carbonyl)-2-[[6-(3,5-difluorophenyl)-2-pyridinyl]methyl]-4,4-difluoropyrrolidin-3-yl]methanesulfonamide

N-[(2S,3R)-1-(bicyclo[1.1.1]pentane-1-carbonyl)-2-[[6-(3,5-difluorophenyl)-2-pyridinyl]methyl]-4,4-difluoropyrrolidin-3-yl]methanesulfonamide (PubChem CID 154617056) has the molecular formula C23H23F4N3O3S and a molecular weight of 497.51 g/mol. Its IUPAC name is N-[(2S,3R)-1-(bicyclo[1.1.1]pentane-1-carbonyl)-2-[[6-(3,5-difluorophenyl)-2-pyridinyl]methyl]-4,4-difluoropyrrolidin-3-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[(2S,3R)-1-(bicyclo[1.1.1]pentane-1-carbonyl)-2-[[6-(3,5-difluorophenyl)-2-pyridinyl]methyl]-4,4-difluoropyrrolidin-3-yl]methanesulfonamide
PubChem CID154617056
Molecular FormulaC23H23F4N3O3S
Molecular Weight497.51 g/mol
Exact Mass497.14
IUPAC NameN-[(2S,3R)-1-(bicyclo[1.1.1]pentane-1-carbonyl)-2-[[6-(3,5-difluorophenyl)-2-pyridinyl]methyl]-4,4-difluoropyrrolidin-3-yl]methanesulfonamide
SMILESCS(=O)(=O)N[C@@H]1[C@H](Cc2cccc(-c3cc(F)cc(F)c3)n2)N(C(=O)C23CC(C2)C3)CC1(F)F
InChIInChI=1S/C23H23F4N3O3S/c1-34(32,33)29-20-19(30(12-23(20,26)27)21(31)22-9-13(10-22)11-22)8-17-3-2-4-18(28-17)14-5-15(24)7-16(25)6-14/h2-7,13,19-20,29H,8-12H2,1H3/t13?,19-,20+,22?/m0/s1
InChIKeyBTYOLSIUNWGWFX-DSGSIJLDSA-N
XLogP3.13
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.51
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[(2S,3R)-1-(bicyclo[1.1.1]pentane-1-carbonyl)-2-[[6-(3,5-difluorophenyl)-2-pyridinyl]methyl]-4,4-difluoropyrrolidin-3-yl]methanesulfonamide with MolForge

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Related Compounds

N-[(2S,3R)-1-(bicyclo[1.1.1]pentane-1-carbonyl)-2-[[3-[3-(difluoromethyl)phenyl]-2-fluorophenyl]methyl]-4,4-difluoropyrrolidin-3-yl]ethanesulfonamide
CID 154617565
N-[(3S,4S)-4-[[6-(3,5-difluorophenyl)-2-pyridinyl]methyl]-7-methyl-6-oxo-1,2,3,4-tetrahydroquinolizin-3-yl]methanesulfonamide
CID 162346017
N-[4-[[6-(3,5-difluorophenyl)-2-pyridinyl]methyl]-7-methyl-6-oxo-1,2,3,4-tetrahydroquinolizin-3-yl]methanesulfonamide
CID 167343075
N-[6-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-5-propanoyl-5-azaspiro[2.4]heptan-7-yl]methanesulfonamide
CID 169036401
N-[(1S,3S,4S,6S)-2-(bicyclo[1.1.1]pentane-1-carbonyl)-3-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-2-azabicyclo[4.1.0]heptan-4-yl]methanesulfonamide
CID 170553396
N-[6-[[3-(3,5-difluorophenyl)phenyl]methyl]-5-(2-fluoro-2-methylpropanoyl)-5-azaspiro[2.4]heptan-7-yl]methanesulfonamide
CID 169036813
N-[(2S,3S)-2-[[3-(2,3-difluorophenyl)-2-fluorophenyl]methyl]-4,4-difluoro-1-[(2S)-oxetane-2-carbonyl]pyrrolidin-3-yl]methanesulfonamide
CID 154617133
N-[6-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-5-(2-methylpropanoyl)-5-azaspiro[2.4]heptan-7-yl]methanesulfonamide
CID 169036771
N-[(2R,3R)-2-[[6-(3-fluorophenyl)-2-pyridinyl]methyl]pyrrolidin-3-yl]methanesulfonamide
CID 137461339
ethyl (2S,3R)-3-(ethylsulfonylamino)-4,4-difluoro-2-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]pyrrolidine-1-carboxylate
CID 154617358
N-[(2S,3R)-2-[[3-(3,5-difluorophenyl)phenyl]methyl]-4,4-difluoro-1-[(2R)-oxolane-2-carbonyl]pyrrolidin-3-yl]ethanesulfonamide
CID 154617125
(2S,3S)-N-ethyl-3-(methanesulfonamido)-2-[(6-phenyl-2-pyridinyl)methyl]piperidine-1-carboxamide
CID 137461285

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-1-(bicyclo[1.1.1]pentane-1-carbonyl)-2-[[6-(3,5-difluorophenyl)-2-pyridinyl]methyl]-4,4-difluoropyrrolidin-3-yl]methanesulfonamide?
The IUPAC name of N-[(2S,3R)-1-(bicyclo[1.1.1]pentane-1-carbonyl)-2-[[6-(3,5-difluorophenyl)-2-pyridinyl]methyl]-4,4-difluoropyrrolidin-3-yl]methanesulfonamide (CID 154617056) is N-[(2S,3R)-1-(bicyclo[1.1.1]pentane-1-carbonyl)-2-[[6-(3,5-difluorophenyl)-2-pyridinyl]methyl]-4,4-difluoropyrrolidin-3-yl]methanesulfonamide.
What is the SMILES notation for N-[(2S,3R)-1-(bicyclo[1.1.1]pentane-1-carbonyl)-2-[[6-(3,5-difluorophenyl)-2-pyridinyl]methyl]-4,4-difluoropyrrolidin-3-yl]methanesulfonamide?
The canonical SMILES for N-[(2S,3R)-1-(bicyclo[1.1.1]pentane-1-carbonyl)-2-[[6-(3,5-difluorophenyl)-2-pyridinyl]methyl]-4,4-difluoropyrrolidin-3-yl]methanesulfonamide is CS(=O)(=O)N[C@@H]1[C@H](Cc2cccc(-c3cc(F)cc(F)c3)n2)N(C(=O)C23CC(C2)C3)CC1(F)F.
What is the InChIKey of N-[(2S,3R)-1-(bicyclo[1.1.1]pentane-1-carbonyl)-2-[[6-(3,5-difluorophenyl)-2-pyridinyl]methyl]-4,4-difluoropyrrolidin-3-yl]methanesulfonamide?
The InChIKey is BTYOLSIUNWGWFX-DSGSIJLDSA-N. The full InChI is InChI=1S/C23H23F4N3O3S/c1-34(32,33)29-20-19(30(12-23(20,26)27)21(31)22-9-13(10-22)11-22)8-17-3-2-4-18(28-17)14-5-15(24)7-16(25)6-14/h2-7,13,19-20,29H,8-12H2,1H3/t13?,19-,20+,22?/m0/s1.
What are the key properties of N-[(2S,3R)-1-(bicyclo[1.1.1]pentane-1-carbonyl)-2-[[6-(3,5-difluorophenyl)-2-pyridinyl]methyl]-4,4-difluoropyrrolidin-3-yl]methanesulfonamide?
N-[(2S,3R)-1-(bicyclo[1.1.1]pentane-1-carbonyl)-2-[[6-(3,5-difluorophenyl)-2-pyridinyl]methyl]-4,4-difluoropyrrolidin-3-yl]methanesulfonamide has a molecular weight of 497.51 g/mol, XLogP of 3.13, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R)-1-(bicyclo[1.1.1]pentane-1-carbonyl)-2-[[6-(3,5-difluorophenyl)-2-pyridinyl]methyl]-4,4-difluoropyrrolidin-3-yl]methanesulfonamide is sourced from PubChem (CID 154617056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).