1-bicyclo[1.1.1]pentanyl-[(2S,3R)-2-[[3-(2,5-difluorophenyl)-2-fluorophenyl]methyl]-4,4-difluoro-3-methylpyrrolidin-1-yl]methanone

C24H22F5NO — CID 154665295

IUPAC1-bicyclo[1.1.1]pentanyl-[(2S,3R)-2-[[3-(2,5-difluorophenyl)-2-fluorophenyl]methyl]-4,4-difluoro-3-methylpyrrolidin-1-yl]methanone
SMILESC[C@@H]1[C@H](Cc2cccc(-c3cc(F)ccc3F)c2F)N(C(=O)C23CC(C2)C3)CC1(F)F
InChIInChI=1S/C24H22F5NO/c1-13-20(30(12-24(13,28)29)22(31)23-9-14(10-23)11-23)7-15-3-2-4-17(21(15)27)18-8-16(25)5-6-19(18)26/h2-6,8,13-14,20H,7,9-12H2,1H3/t13-,14?,20+,23?/m1/s1
InChIKeyHWTMAVXJKJWAQL-MSWBFTMUSA-N
MW435.44 g/mol
LogP5.60
Rot. Bonds4

About 1-bicyclo[1.1.1]pentanyl-[(2S,3R)-2-[[3-(2,5-difluorophenyl)-2-fluorophenyl]methyl]-4,4-difluoro-3-methylpyrrolidin-1-yl]methanone

1-bicyclo[1.1.1]pentanyl-[(2S,3R)-2-[[3-(2,5-difluorophenyl)-2-fluorophenyl]methyl]-4,4-difluoro-3-methylpyrrolidin-1-yl]methanone (PubChem CID 154665295) has the molecular formula C24H22F5NO and a molecular weight of 435.44 g/mol. Its IUPAC name is 1-bicyclo[1.1.1]pentanyl-[(2S,3R)-2-[[3-(2,5-difluorophenyl)-2-fluorophenyl]methyl]-4,4-difluoro-3-methylpyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name1-bicyclo[1.1.1]pentanyl-[(2S,3R)-2-[[3-(2,5-difluorophenyl)-2-fluorophenyl]methyl]-4,4-difluoro-3-methylpyrrolidin-1-yl]methanone
PubChem CID154665295
Molecular FormulaC24H22F5NO
Molecular Weight435.44 g/mol
Exact Mass435.16
IUPAC Name1-bicyclo[1.1.1]pentanyl-[(2S,3R)-2-[[3-(2,5-difluorophenyl)-2-fluorophenyl]methyl]-4,4-difluoro-3-methylpyrrolidin-1-yl]methanone
SMILESC[C@@H]1[C@H](Cc2cccc(-c3cc(F)ccc3F)c2F)N(C(=O)C23CC(C2)C3)CC1(F)F
InChIInChI=1S/C24H22F5NO/c1-13-20(30(12-24(13,28)29)22(31)23-9-14(10-23)11-23)7-15-3-2-4-17(21(15)27)18-8-16(25)5-6-19(18)26/h2-6,8,13-14,20H,7,9-12H2,1H3/t13-,14?,20+,23?/m1/s1
InChIKeyHWTMAVXJKJWAQL-MSWBFTMUSA-N
XLogP5.60
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.44
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 1-bicyclo[1.1.1]pentanyl-[(2S,3R)-2-[[3-(2,5-difluorophenyl)-2-fluorophenyl]methyl]-4,4-difluoro-3-methylpyrrolidin-1-yl]methanone with MolForge

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Related Compounds

1-bicyclo[1.1.1]pentanyl-[(2S,3R)-2-[[3-(2,3-difluorophenyl)-2-fluorophenyl]methyl]-4,4-difluoro-3-methylpyrrolidin-1-yl]methanone
CID 154665539
1-[(2S,3R)-2-[[3-(2,5-difluorophenyl)-2-fluorophenyl]methyl]-4,4-difluoro-3-methylpyrrolidin-1-yl]-2-hydroxy-2-methylpropan-1-one
CID 155044127
[(2S,3R)-4,4-difluoro-2-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]-3-methylpyrrolidin-1-yl]-(1-hydroxycyclobutyl)methanone
CID 154665389
(2S,3R)-4,4-difluoro-2-[(2-fluoro-3-phenylphenyl)methyl]-N,3-dimethylpyrrolidine-1-carboxamide
CID 155044435
[(2S,3R)-4,4-difluoro-2-[[2-fluoro-3-(2-fluoro-3-methylphenyl)phenyl]methyl]-3-methylpyrrolidin-1-yl]-[(2R)-oxetan-2-yl]methanone
CID 155044711
[3-amino-2-[[3-(2,5-difluorophenyl)-2-fluorophenyl]methyl]-4-fluoropyrrolidin-1-yl]-cyclopropylmethanone
CID 154665534
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-[(2S,3R)-2-[[3-(2,5-difluorophenyl)-2-fluorophenyl]methyl]-4,4-difluoro-1-[hydroxy(oxetan-2-yl)methyl]pyrrolidin-3-yl]cyclopropanesulfonamide
CID 155040887
N-[(2S,3R)-2-[[3-(2,3-difluorophenyl)-2-fluorophenyl]methyl]-4,4-difluoro-1-(1-hydroxycyclobutanecarbonyl)pyrrolidin-3-yl]ethanesulfonamide
CID 154617032
1-[(2S,3R,4S)-2-[[3-(2,5-difluorophenyl)-2-fluorophenyl]methyl]-3-(ethylsulfanylamino)-4-fluoropyrrolidin-1-yl]-2-hydroxy-2-methylpropan-1-one
CID 155044737
2-[[3-(2,5-difluorophenyl)-2-fluorophenyl]methyl]-4-fluoro-3-(sulfanylamino)pyrrolidine-1-carbaldehyde
CID 154665171
N-[(2S,3R,4S)-2-[[3-(2,5-difluorophenyl)-2-fluorophenyl]methyl]-4-fluoro-1-(2-hydroxy-2-methylpropanoyl)pyrrolidin-3-yl]ethanesulfonamide
CID 154616997

Frequently Asked Questions

What is the IUPAC name of 1-bicyclo[1.1.1]pentanyl-[(2S,3R)-2-[[3-(2,5-difluorophenyl)-2-fluorophenyl]methyl]-4,4-difluoro-3-methylpyrrolidin-1-yl]methanone?
The IUPAC name of 1-bicyclo[1.1.1]pentanyl-[(2S,3R)-2-[[3-(2,5-difluorophenyl)-2-fluorophenyl]methyl]-4,4-difluoro-3-methylpyrrolidin-1-yl]methanone (CID 154665295) is 1-bicyclo[1.1.1]pentanyl-[(2S,3R)-2-[[3-(2,5-difluorophenyl)-2-fluorophenyl]methyl]-4,4-difluoro-3-methylpyrrolidin-1-yl]methanone.
What is the SMILES notation for 1-bicyclo[1.1.1]pentanyl-[(2S,3R)-2-[[3-(2,5-difluorophenyl)-2-fluorophenyl]methyl]-4,4-difluoro-3-methylpyrrolidin-1-yl]methanone?
The canonical SMILES for 1-bicyclo[1.1.1]pentanyl-[(2S,3R)-2-[[3-(2,5-difluorophenyl)-2-fluorophenyl]methyl]-4,4-difluoro-3-methylpyrrolidin-1-yl]methanone is C[C@@H]1[C@H](Cc2cccc(-c3cc(F)ccc3F)c2F)N(C(=O)C23CC(C2)C3)CC1(F)F.
What is the InChIKey of 1-bicyclo[1.1.1]pentanyl-[(2S,3R)-2-[[3-(2,5-difluorophenyl)-2-fluorophenyl]methyl]-4,4-difluoro-3-methylpyrrolidin-1-yl]methanone?
The InChIKey is HWTMAVXJKJWAQL-MSWBFTMUSA-N. The full InChI is InChI=1S/C24H22F5NO/c1-13-20(30(12-24(13,28)29)22(31)23-9-14(10-23)11-23)7-15-3-2-4-17(21(15)27)18-8-16(25)5-6-19(18)26/h2-6,8,13-14,20H,7,9-12H2,1H3/t13-,14?,20+,23?/m1/s1.
What are the key properties of 1-bicyclo[1.1.1]pentanyl-[(2S,3R)-2-[[3-(2,5-difluorophenyl)-2-fluorophenyl]methyl]-4,4-difluoro-3-methylpyrrolidin-1-yl]methanone?
1-bicyclo[1.1.1]pentanyl-[(2S,3R)-2-[[3-(2,5-difluorophenyl)-2-fluorophenyl]methyl]-4,4-difluoro-3-methylpyrrolidin-1-yl]methanone has a molecular weight of 435.44 g/mol, XLogP of 5.60, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bicyclo[1.1.1]pentanyl-[(2S,3R)-2-[[3-(2,5-difluorophenyl)-2-fluorophenyl]methyl]-4,4-difluoro-3-methylpyrrolidin-1-yl]methanone is sourced from PubChem (CID 154665295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).