N-[[(2S,3R,4R)-4-fluoro-2-[[2-fluoro-3-(3-methylphenyl)phenyl]methyl]-1-(oxetane-2-carbonyl)pyrrolidin-3-yl]methyl]cyclopropanesulfinamide

C26H30F2N2O3S — CID 155044765

IUPACN-[[(2S,3R,4R)-4-fluoro-2-[[2-fluoro-3-(3-methylphenyl)phenyl]methyl]-1-(oxetane-2-carbonyl)pyrrolidin-3-yl]methyl]cyclopropanesulfinamide
SMILESCc1cccc(-c2cccc(C[C@H]3[C@@H](CNS(=O)C4CC4)[C@@H](F)CN3C(=O)C3CCO3)c2F)c1
InChIInChI=1S/C26H30F2N2O3S/c1-16-4-2-5-17(12-16)20-7-3-6-18(25(20)28)13-23-21(14-29-34(32)19-8-9-19)22(27)15-30(23)26(31)24-10-11-33-24/h2-7,12,19,21-24,29H,8-11,13-15H2,1H3/t21-,22-,23-,24?,34?/m0/s1
InChIKeyQTQMJFBDLXXKPS-GRVBZSIUSA-N
MW488.60 g/mol
LogP3.71
Rot. Bonds8

About N-[[(2S,3R,4R)-4-fluoro-2-[[2-fluoro-3-(3-methylphenyl)phenyl]methyl]-1-(oxetane-2-carbonyl)pyrrolidin-3-yl]methyl]cyclopropanesulfinamide

N-[[(2S,3R,4R)-4-fluoro-2-[[2-fluoro-3-(3-methylphenyl)phenyl]methyl]-1-(oxetane-2-carbonyl)pyrrolidin-3-yl]methyl]cyclopropanesulfinamide (PubChem CID 155044765) has the molecular formula C26H30F2N2O3S and a molecular weight of 488.60 g/mol. Its IUPAC name is N-[[(2S,3R,4R)-4-fluoro-2-[[2-fluoro-3-(3-methylphenyl)phenyl]methyl]-1-(oxetane-2-carbonyl)pyrrolidin-3-yl]methyl]cyclopropanesulfinamide.

Molecular Properties

Compound NameN-[[(2S,3R,4R)-4-fluoro-2-[[2-fluoro-3-(3-methylphenyl)phenyl]methyl]-1-(oxetane-2-carbonyl)pyrrolidin-3-yl]methyl]cyclopropanesulfinamide
PubChem CID155044765
Molecular FormulaC26H30F2N2O3S
Molecular Weight488.60 g/mol
Exact Mass488.19
IUPAC NameN-[[(2S,3R,4R)-4-fluoro-2-[[2-fluoro-3-(3-methylphenyl)phenyl]methyl]-1-(oxetane-2-carbonyl)pyrrolidin-3-yl]methyl]cyclopropanesulfinamide
SMILESCc1cccc(-c2cccc(C[C@H]3[C@@H](CNS(=O)C4CC4)[C@@H](F)CN3C(=O)C3CCO3)c2F)c1
InChIInChI=1S/C26H30F2N2O3S/c1-16-4-2-5-17(12-16)20-7-3-6-18(25(20)28)13-23-21(14-29-34(32)19-8-9-19)22(27)15-30(23)26(31)24-10-11-33-24/h2-7,12,19,21-24,29H,8-11,13-15H2,1H3/t21-,22-,23-,24?,34?/m0/s1
InChIKeyQTQMJFBDLXXKPS-GRVBZSIUSA-N
XLogP3.71
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.60
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[[(2S,3R,4R)-4-fluoro-2-[[2-fluoro-3-(3-methylphenyl)phenyl]methyl]-1-(oxetane-2-carbonyl)pyrrolidin-3-yl]methyl]cyclopropanesulfinamide with MolForge

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Related Compounds

N-[(2S,3R,4S)-4-fluoro-2-[[2-fluoro-3-(3-methylphenyl)phenyl]methyl]-1-(oxetane-2-carbonyl)pyrrolidin-3-yl]cyclopropanesulfonamide
CID 154617111
N-[(2S,4S)-4-fluoro-2-[[2-fluoro-3-(3-fluoro-5-methylphenyl)phenyl]methyl]-1-[(2R)-oxolane-2-carbonyl]pyrrolidin-3-yl]ethanesulfinamide
CID 155044759
N-[(2S,3R,4S)-2-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-4-fluoro-1-(oxetane-2-carbonyl)pyrrolidin-3-yl]ethanesulfonamide
CID 154617515
N-[(2S,3R,4S)-2-[[3-(3-chloro-2-fluorophenyl)-2-fluorophenyl]methyl]-4-fluoro-1-(oxetane-2-carbonyl)pyrrolidin-3-yl]ethanesulfonamide
CID 154617576
ethane;[3-(ethylsulfanylamino)-4,4-difluoro-2-[[2-fluoro-3-(4-fluoro-3-methylphenyl)phenyl]methyl]pyrrolidin-1-yl]-(oxetan-2-yl)methanone
CID 154665150
N-[(2S,3R,4S)-2-[[3-(2,5-difluorophenyl)-2-fluorophenyl]methyl]-4-fluoro-1-(oxetane-2-carbonyl)pyrrolidin-3-yl]cyclopropanesulfonamide
CID 154616967
N-[(6S,7S)-6-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-5-[(2R)-oxetane-2-carbonyl]-5-azaspiro[2.4]heptan-7-yl]ethanesulfonamide
CID 162749641
N-[(6S,7S)-6-[(2-fluoro-3-phenylphenyl)methyl]-5-[(2S)-oxetane-2-carbonyl]-5-azaspiro[2.4]heptan-7-yl]methanesulfonamide
CID 162749652
[(2S,3R,4S)-3-amino-4-fluoro-2-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone
CID 155044714
cyclopropyl-[4-fluoro-2-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]-3-(propylsulfanylamino)pyrrolidin-1-yl]methanone
CID 154665487
N-[(2S,3R,4S)-2-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-1-(oxetane-2-carbonyl)pyrrolidin-3-yl]ethanesulfonamide
CID 154617424
[(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

Frequently Asked Questions

What is the IUPAC name of N-[[(2S,3R,4R)-4-fluoro-2-[[2-fluoro-3-(3-methylphenyl)phenyl]methyl]-1-(oxetane-2-carbonyl)pyrrolidin-3-yl]methyl]cyclopropanesulfinamide?
The IUPAC name of N-[[(2S,3R,4R)-4-fluoro-2-[[2-fluoro-3-(3-methylphenyl)phenyl]methyl]-1-(oxetane-2-carbonyl)pyrrolidin-3-yl]methyl]cyclopropanesulfinamide (CID 155044765) is N-[[(2S,3R,4R)-4-fluoro-2-[[2-fluoro-3-(3-methylphenyl)phenyl]methyl]-1-(oxetane-2-carbonyl)pyrrolidin-3-yl]methyl]cyclopropanesulfinamide.
What is the SMILES notation for N-[[(2S,3R,4R)-4-fluoro-2-[[2-fluoro-3-(3-methylphenyl)phenyl]methyl]-1-(oxetane-2-carbonyl)pyrrolidin-3-yl]methyl]cyclopropanesulfinamide?
The canonical SMILES for N-[[(2S,3R,4R)-4-fluoro-2-[[2-fluoro-3-(3-methylphenyl)phenyl]methyl]-1-(oxetane-2-carbonyl)pyrrolidin-3-yl]methyl]cyclopropanesulfinamide is Cc1cccc(-c2cccc(C[C@H]3[C@@H](CNS(=O)C4CC4)[C@@H](F)CN3C(=O)C3CCO3)c2F)c1.
What is the InChIKey of N-[[(2S,3R,4R)-4-fluoro-2-[[2-fluoro-3-(3-methylphenyl)phenyl]methyl]-1-(oxetane-2-carbonyl)pyrrolidin-3-yl]methyl]cyclopropanesulfinamide?
The InChIKey is QTQMJFBDLXXKPS-GRVBZSIUSA-N. The full InChI is InChI=1S/C26H30F2N2O3S/c1-16-4-2-5-17(12-16)20-7-3-6-18(25(20)28)13-23-21(14-29-34(32)19-8-9-19)22(27)15-30(23)26(31)24-10-11-33-24/h2-7,12,19,21-24,29H,8-11,13-15H2,1H3/t21-,22-,23-,24?,34?/m0/s1.
What are the key properties of N-[[(2S,3R,4R)-4-fluoro-2-[[2-fluoro-3-(3-methylphenyl)phenyl]methyl]-1-(oxetane-2-carbonyl)pyrrolidin-3-yl]methyl]cyclopropanesulfinamide?
N-[[(2S,3R,4R)-4-fluoro-2-[[2-fluoro-3-(3-methylphenyl)phenyl]methyl]-1-(oxetane-2-carbonyl)pyrrolidin-3-yl]methyl]cyclopropanesulfinamide has a molecular weight of 488.60 g/mol, XLogP of 3.71, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S,3R,4R)-4-fluoro-2-[[2-fluoro-3-(3-methylphenyl)phenyl]methyl]-1-(oxetane-2-carbonyl)pyrrolidin-3-yl]methyl]cyclopropanesulfinamide is sourced from PubChem (CID 155044765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).