(3S,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-[(4-methylphenyl)methyl]pyrrolidin-3-amine

C22H25FN4O2S — CID 90403961

IUPAC(3S,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-[(4-methylphenyl)methyl]pyrrolidin-3-amine
SMILESCc1ccc(CN[C@@H]2CN(S(=O)(=O)c3cn(C)cn3)C[C@H]2c2ccc(F)cc2)cc1
InChIInChI=1S/C22H25FN4O2S/c1-16-3-5-17(6-4-16)11-24-21-13-27(30(28,29)22-14-26(2)15-25-22)12-20(21)18-7-9-19(23)10-8-18/h3-10,14-15,20-21,24H,11-13H2,1-2H3/t20-,21+/m0/s1
InChIKeyLPWWIDIAQUOJGE-LEWJYISDSA-N
MW428.53 g/mol
LogP2.81
Rot. Bonds6

About (3S,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-[(4-methylphenyl)methyl]pyrrolidin-3-amine

(3S,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-[(4-methylphenyl)methyl]pyrrolidin-3-amine (PubChem CID 90403961) has the molecular formula C22H25FN4O2S and a molecular weight of 428.53 g/mol. Its IUPAC name is (3S,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-[(4-methylphenyl)methyl]pyrrolidin-3-amine.

Molecular Properties

Compound Name(3S,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-[(4-methylphenyl)methyl]pyrrolidin-3-amine
PubChem CID90403961
Molecular FormulaC22H25FN4O2S
Molecular Weight428.53 g/mol
Exact Mass428.17
IUPAC Name(3S,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-[(4-methylphenyl)methyl]pyrrolidin-3-amine
SMILESCc1ccc(CN[C@@H]2CN(S(=O)(=O)c3cn(C)cn3)C[C@H]2c2ccc(F)cc2)cc1
InChIInChI=1S/C22H25FN4O2S/c1-16-3-5-17(6-4-16)11-24-21-13-27(30(28,29)22-14-26(2)15-25-22)12-20(21)18-7-9-19(23)10-8-18/h3-10,14-15,20-21,24H,11-13H2,1-2H3/t20-,21+/m0/s1
InChIKeyLPWWIDIAQUOJGE-LEWJYISDSA-N
XLogP2.81
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.53
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3S,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-[(4-methylphenyl)methyl]pyrrolidin-3-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

US9656955, Example 652
CID 86295441
US9656955, Example 540
CID 86295651
US9656955, Example 351
CID 86295652
(3R,4S)-N-[(1R)-2,3-dihydro-1H-inden-1-yl]-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine
CID 145953294
US9656955, Example 327
CID 86296289
3-[[(3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]amino]benzonitrile
CID 86296489
4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-[3-(trifluoromethyl)phenyl]pyrrolidin-3-amine
CID 90404317
1-(1-methylimidazol-4-yl)sulfonyl-N-(3-methylphenyl)-4-phenylpyrrolidin-3-amine
CID 90404564
N-(3-chlorophenyl)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine
CID 90404585
N-[4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]-2-(trifluoromethyl)pyridin-4-amine
CID 90404732
1-(1-methylimidazol-4-yl)sulfonyl-4-phenyl-N-[3-(trifluoromethyl)phenyl]pyrrolidin-3-amine
CID 90404846
1-(1-methylimidazol-4-yl)sulfonyl-N,4-diphenylpyrrolidin-3-amine
CID 90404972

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-[(4-methylphenyl)methyl]pyrrolidin-3-amine?
The IUPAC name of (3S,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-[(4-methylphenyl)methyl]pyrrolidin-3-amine (CID 90403961) is (3S,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-[(4-methylphenyl)methyl]pyrrolidin-3-amine.
What is the SMILES notation for (3S,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-[(4-methylphenyl)methyl]pyrrolidin-3-amine?
The canonical SMILES for (3S,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-[(4-methylphenyl)methyl]pyrrolidin-3-amine is Cc1ccc(CN[C@@H]2CN(S(=O)(=O)c3cn(C)cn3)C[C@H]2c2ccc(F)cc2)cc1.
What is the InChIKey of (3S,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-[(4-methylphenyl)methyl]pyrrolidin-3-amine?
The InChIKey is LPWWIDIAQUOJGE-LEWJYISDSA-N. The full InChI is InChI=1S/C22H25FN4O2S/c1-16-3-5-17(6-4-16)11-24-21-13-27(30(28,29)22-14-26(2)15-25-22)12-20(21)18-7-9-19(23)10-8-18/h3-10,14-15,20-21,24H,11-13H2,1-2H3/t20-,21+/m0/s1.
What are the key properties of (3S,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-[(4-methylphenyl)methyl]pyrrolidin-3-amine?
(3S,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-[(4-methylphenyl)methyl]pyrrolidin-3-amine has a molecular weight of 428.53 g/mol, XLogP of 2.81, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-[(4-methylphenyl)methyl]pyrrolidin-3-amine is sourced from PubChem (CID 90403961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).