(2S,3R)-3-(cyclopropylsulfonylamino)-2-[(1,6-difluoro-5-phenylcyclohexa-2,4-dien-1-yl)methyl]-4,4-difluoro-N,N-dimethylpyrrolidine-1-carboxamide

C23H27F4N3O3S — CID 162464241

IUPAC(2S,3R)-3-(cyclopropylsulfonylamino)-2-[(1,6-difluoro-5-phenylcyclohexa-2,4-dien-1-yl)methyl]-4,4-difluoro-N,N-dimethylpyrrolidine-1-carboxamide
SMILESCN(C)C(=O)N1CC(F)(F)[C@H](NS(=O)(=O)C2CC2)[C@@H]1CC1(F)C=CC=C(c2ccccc2)C1F
InChIInChI=1S/C23H27F4N3O3S/c1-29(2)21(31)30-14-23(26,27)20(28-34(32,33)16-10-11-16)18(30)13-22(25)12-6-9-17(19(22)24)15-7-4-3-5-8-15/h3-9,12,16,18-20,28H,10-11,13-14H2,1-2H3/t18-,19?,20+,22?/m0/s1
InChIKeyUJDPNRMLDOVXRG-SFHMGJLPSA-N
MW501.55 g/mol
LogP3.53
Rot. Bonds6

About (2S,3R)-3-(cyclopropylsulfonylamino)-2-[(1,6-difluoro-5-phenylcyclohexa-2,4-dien-1-yl)methyl]-4,4-difluoro-N,N-dimethylpyrrolidine-1-carboxamide

(2S,3R)-3-(cyclopropylsulfonylamino)-2-[(1,6-difluoro-5-phenylcyclohexa-2,4-dien-1-yl)methyl]-4,4-difluoro-N,N-dimethylpyrrolidine-1-carboxamide (PubChem CID 162464241) has the molecular formula C23H27F4N3O3S and a molecular weight of 501.55 g/mol. Its IUPAC name is (2S,3R)-3-(cyclopropylsulfonylamino)-2-[(1,6-difluoro-5-phenylcyclohexa-2,4-dien-1-yl)methyl]-4,4-difluoro-N,N-dimethylpyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(2S,3R)-3-(cyclopropylsulfonylamino)-2-[(1,6-difluoro-5-phenylcyclohexa-2,4-dien-1-yl)methyl]-4,4-difluoro-N,N-dimethylpyrrolidine-1-carboxamide
PubChem CID162464241
Molecular FormulaC23H27F4N3O3S
Molecular Weight501.55 g/mol
Exact Mass501.17
IUPAC Name(2S,3R)-3-(cyclopropylsulfonylamino)-2-[(1,6-difluoro-5-phenylcyclohexa-2,4-dien-1-yl)methyl]-4,4-difluoro-N,N-dimethylpyrrolidine-1-carboxamide
SMILESCN(C)C(=O)N1CC(F)(F)[C@H](NS(=O)(=O)C2CC2)[C@@H]1CC1(F)C=CC=C(c2ccccc2)C1F
InChIInChI=1S/C23H27F4N3O3S/c1-29(2)21(31)30-14-23(26,27)20(28-34(32,33)16-10-11-16)18(30)13-22(25)12-6-9-17(19(22)24)15-7-4-3-5-8-15/h3-9,12,16,18-20,28H,10-11,13-14H2,1-2H3/t18-,19?,20+,22?/m0/s1
InChIKeyUJDPNRMLDOVXRG-SFHMGJLPSA-N
XLogP3.53
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.55
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2S,3R)-3-(cyclopropylsulfonylamino)-2-[(1,6-difluoro-5-phenylcyclohexa-2,4-dien-1-yl)methyl]-4,4-difluoro-N,N-dimethylpyrrolidine-1-carboxamide with MolForge

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Related Compounds

N-[(2S,3R)-2-[(1-chloro-6-fluoro-5-phenylcyclohexa-2,4-dien-1-yl)methyl]-4,4-difluoro-1-(2-methylpropanoyl)pyrrolidin-3-yl]methanesulfonamide
CID 162464246
N-[(2S,3R)-2-[(1-chloro-6-fluoro-5-phenylcyclohexa-2,4-dien-1-yl)methyl]-4,4-difluoro-1-(oxetane-2-carbonyl)pyrrolidin-3-yl]ethanesulfonamide
CID 155025721
(2S,3R)-3-(dimethylsulfamoylamino)-4,4-difluoro-2-[(2-fluoro-3-phenylphenyl)methyl]-N-methoxy-N-methylpyrrolidine-1-carboxamide
CID 154617331
(2S,3R)-3-(dimethylsulfamoylamino)-4,4-difluoro-2-[(2-fluoro-3-phenylphenyl)methyl]pyrrolidine-1-carboxylic acid
CID 155025705
(6S,7S)-6-[(2,5-difluoro-3-phenylphenyl)methyl]-7-(methanesulfonamido)-N,N-dimethyl-5-azaspiro[2.4]heptane-5-carboxamide
CID 169036372
N-[(2S,3R)-4,4-difluoro-1-(oxetane-2-carbonyl)-2-[(3-phenylphenyl)methyl]pyrrolidin-3-yl]ethanesulfonamide
CID 154617542
N-[(2S,3R)-2-[[3-[3-(difluoromethyl)phenyl]-2-fluorophenyl]methyl]-4,4-difluoro-1-(2-methylpropanoyl)pyrrolidin-3-yl]ethanesulfonamide
CID 154617317
N-[(2S,3R)-1-(1,2-dihydroxy-2-methylpropyl)-4,4-difluoro-2-[(2-fluoro-3-phenylphenyl)methyl]pyrrolidin-3-yl]ethanesulfonamide
CID 166729624
3-(methanesulfonamido)-N,N-dimethyl-2-[(3-phenylphenyl)methyl]piperidine-1-carboxamide
CID 137461539
N-[(2S,3R)-1-(cyclobutanecarbonyl)-2-[[3-[3-(difluoromethyl)phenyl]-2-fluorophenyl]methyl]-4,4-difluoropyrrolidin-3-yl]ethanesulfonamide
CID 154617280
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-[(6S,7S)-5-(3,3-difluoroazetidine-1-carbonyl)-6-[(2-fluoro-3-phenylphenyl)methyl]-5-azaspiro[2.4]heptan-7-yl]methanesulfonamide
CID 169036785

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-(cyclopropylsulfonylamino)-2-[(1,6-difluoro-5-phenylcyclohexa-2,4-dien-1-yl)methyl]-4,4-difluoro-N,N-dimethylpyrrolidine-1-carboxamide?
The IUPAC name of (2S,3R)-3-(cyclopropylsulfonylamino)-2-[(1,6-difluoro-5-phenylcyclohexa-2,4-dien-1-yl)methyl]-4,4-difluoro-N,N-dimethylpyrrolidine-1-carboxamide (CID 162464241) is (2S,3R)-3-(cyclopropylsulfonylamino)-2-[(1,6-difluoro-5-phenylcyclohexa-2,4-dien-1-yl)methyl]-4,4-difluoro-N,N-dimethylpyrrolidine-1-carboxamide.
What is the SMILES notation for (2S,3R)-3-(cyclopropylsulfonylamino)-2-[(1,6-difluoro-5-phenylcyclohexa-2,4-dien-1-yl)methyl]-4,4-difluoro-N,N-dimethylpyrrolidine-1-carboxamide?
The canonical SMILES for (2S,3R)-3-(cyclopropylsulfonylamino)-2-[(1,6-difluoro-5-phenylcyclohexa-2,4-dien-1-yl)methyl]-4,4-difluoro-N,N-dimethylpyrrolidine-1-carboxamide is CN(C)C(=O)N1CC(F)(F)[C@H](NS(=O)(=O)C2CC2)[C@@H]1CC1(F)C=CC=C(c2ccccc2)C1F.
What is the InChIKey of (2S,3R)-3-(cyclopropylsulfonylamino)-2-[(1,6-difluoro-5-phenylcyclohexa-2,4-dien-1-yl)methyl]-4,4-difluoro-N,N-dimethylpyrrolidine-1-carboxamide?
The InChIKey is UJDPNRMLDOVXRG-SFHMGJLPSA-N. The full InChI is InChI=1S/C23H27F4N3O3S/c1-29(2)21(31)30-14-23(26,27)20(28-34(32,33)16-10-11-16)18(30)13-22(25)12-6-9-17(19(22)24)15-7-4-3-5-8-15/h3-9,12,16,18-20,28H,10-11,13-14H2,1-2H3/t18-,19?,20+,22?/m0/s1.
What are the key properties of (2S,3R)-3-(cyclopropylsulfonylamino)-2-[(1,6-difluoro-5-phenylcyclohexa-2,4-dien-1-yl)methyl]-4,4-difluoro-N,N-dimethylpyrrolidine-1-carboxamide?
(2S,3R)-3-(cyclopropylsulfonylamino)-2-[(1,6-difluoro-5-phenylcyclohexa-2,4-dien-1-yl)methyl]-4,4-difluoro-N,N-dimethylpyrrolidine-1-carboxamide has a molecular weight of 501.55 g/mol, XLogP of 3.53, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-(cyclopropylsulfonylamino)-2-[(1,6-difluoro-5-phenylcyclohexa-2,4-dien-1-yl)methyl]-4,4-difluoro-N,N-dimethylpyrrolidine-1-carboxamide is sourced from PubChem (CID 162464241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).