(3S,4R)-4-(2,4-difluorophenyl)-N-[1-[(4-methyl-2-morpholin-4-ylphenyl)methyl]imidazol-2-yl]-1-[3-(3-oxo-1,2-oxazol-5-yl)propyl]pyrrolidine-3-carboxamide;trihydrochloride

C32H39Cl3F2N6O4 — CID 153281301

IUPAC(3S,4R)-4-(2,4-difluorophenyl)-N-[1-[(4-methyl-2-morpholin-4-ylphenyl)methyl]imidazol-2-yl]-1-[3-(3-oxo-1,2-oxazol-5-yl)propyl]pyrrolidine-3-carboxamide;trihydrochloride
SMILESCc1ccc(Cn2ccnc2NC(=O)[C@@H]2CN(CCCc3cc(=O)[nH]o3)C[C@H]2c2ccc(F)cc2F)c(N2CCOCC2)c1.Cl.Cl.Cl
InChIInChI=1S/C32H36F2N6O4.3ClH/c1-21-4-5-22(29(15-21)39-11-13-43-14-12-39)18-40-10-8-35-32(40)36-31(42)27-20-38(9-2-3-24-17-30(41)37-44-24)19-26(27)25-7-6-23(33)16-28(25)34;;;/h4-8,10,15-17,26-27H,2-3,9,11-14,18-20H2,1H3,(H,37,41)(H,35,36,42);3*1H/t26-,27+;;;/m0.../s1
InChIKeyXCWDVXUHZCNQNF-QRZWKYBCSA-N
MW716.06 g/mol
LogP5.19
Rot. Bonds10

About (3S,4R)-4-(2,4-difluorophenyl)-N-[1-[(4-methyl-2-morpholin-4-ylphenyl)methyl]imidazol-2-yl]-1-[3-(3-oxo-1,2-oxazol-5-yl)propyl]pyrrolidine-3-carboxamide;trihydrochloride

(3S,4R)-4-(2,4-difluorophenyl)-N-[1-[(4-methyl-2-morpholin-4-ylphenyl)methyl]imidazol-2-yl]-1-[3-(3-oxo-1,2-oxazol-5-yl)propyl]pyrrolidine-3-carboxamide;trihydrochloride (PubChem CID 153281301) has the molecular formula C32H39Cl3F2N6O4 and a molecular weight of 716.06 g/mol. Its IUPAC name is (3S,4R)-4-(2,4-difluorophenyl)-N-[1-[(4-methyl-2-morpholin-4-ylphenyl)methyl]imidazol-2-yl]-1-[3-(3-oxo-1,2-oxazol-5-yl)propyl]pyrrolidine-3-carboxamide;trihydrochloride.

Molecular Properties

Compound Name(3S,4R)-4-(2,4-difluorophenyl)-N-[1-[(4-methyl-2-morpholin-4-ylphenyl)methyl]imidazol-2-yl]-1-[3-(3-oxo-1,2-oxazol-5-yl)propyl]pyrrolidine-3-carboxamide;trihydrochloride
PubChem CID153281301
Molecular FormulaC32H39Cl3F2N6O4
Molecular Weight716.06 g/mol
Exact Mass714.21
IUPAC Name(3S,4R)-4-(2,4-difluorophenyl)-N-[1-[(4-methyl-2-morpholin-4-ylphenyl)methyl]imidazol-2-yl]-1-[3-(3-oxo-1,2-oxazol-5-yl)propyl]pyrrolidine-3-carboxamide;trihydrochloride
SMILESCc1ccc(Cn2ccnc2NC(=O)[C@@H]2CN(CCCc3cc(=O)[nH]o3)C[C@H]2c2ccc(F)cc2F)c(N2CCOCC2)c1.Cl.Cl.Cl
InChIInChI=1S/C32H36F2N6O4.3ClH/c1-21-4-5-22(29(15-21)39-11-13-43-14-12-39)18-40-10-8-35-32(40)36-31(42)27-20-38(9-2-3-24-17-30(41)37-44-24)19-26(27)25-7-6-23(33)16-28(25)34;;;/h4-8,10,15-17,26-27H,2-3,9,11-14,18-20H2,1H3,(H,37,41)(H,35,36,42);3*1H/t26-,27+;;;/m0.../s1
InChIKeyXCWDVXUHZCNQNF-QRZWKYBCSA-N
XLogP5.19
TPSA108.63 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.06
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (3S,4R)-4-(2,4-difluorophenyl)-N-[1-[(4-methyl-2-morpholin-4-ylphenyl)methyl]imidazol-2-yl]-1-[3-(3-oxo-1,2-oxazol-5-yl)propyl]pyrrolidine-3-carboxamide;trihydrochloride with MolForge

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Related Compounds

(4R)-4-(2,4-difluorophenyl)-1-[3-(3-methoxy-1,2-oxazol-5-yl)propyl]-N-[1-[(4-methyl-2-morpholin-4-ylphenyl)methyl]imidazol-2-yl]pyrrolidine-3-carboxamide
CID 129182914
(3S,4R)-1-[(Z)-6-amino-4-hydroxy-6-oxohex-4-enyl]-4-(2,4-difluorophenyl)-N-[1-[(4-methyl-2-morpholin-4-ylphenyl)methyl]imidazol-2-yl]pyrrolidine-3-carboxamide
CID 129182917
(3S,4R)-4-(2,4-difluorophenyl)-N-[1-[(4-methyl-2-morpholin-4-ylphenyl)methyl]imidazol-2-yl]-1-(2-methyl-4-pyridinyl)pyrrolidine-3-carboxamide
CID 140907846
ethyl 1-[2-[[2-[[(3S,4R)-4-(2,4-difluorophenyl)-1-(3-methylbutyl)pyrrolidine-3-carbonyl]amino]imidazol-1-yl]methyl]-5-methylphenyl]piperidine-4-carboxylate
CID 140907796
tert-butyl 4-cyano-4-[(3R,4S)-3-(2,4-difluorophenyl)-4-[[1-[(4-methyl-2-morpholin-4-ylphenyl)methyl]imidazol-2-yl]carbamoyl]pyrrolidin-1-yl]piperidine-1-carboxylate
CID 140907771
ethyl 1-[2-[[2-[[(3S,4R)-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]amino]imidazol-1-yl]methyl]-5-methylphenyl]piperidine-4-carboxylate
CID 129182570
1-[2-[[2-[[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]amino]imidazol-1-yl]methyl]-5-methylphenyl]-N-(dimethylsulfamoyl)piperidine-4-carboxamide
CID 140907861
1-[2-[[2-[[(4R)-4-(2,4-difluorophenyl)-1-(3-pyrrolidin-1-ylsulfonylpropyl)pyrrolidine-3-carbonyl]amino]imidazol-1-yl]methyl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid
CID 162605602
(3R,4R)-4-(2,4-difluorophenyl)-N-[1-[[2-(4,4-difluoropiperidin-1-yl)-4-methylphenyl]methyl]imidazol-2-yl]-3-fluoro-1-[1-(2-hydroxyethyl)piperidin-4-yl]pyrrolidine-3-carboxamide
CID 140907754
ethyl 1-[2-[[2-[[4-(2,4-difluorophenyl)-3-methylpyrrolidine-3-carbonyl]amino]imidazol-1-yl]methyl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate
CID 162209625
1-[2-[[2-[[(3R,4R)-1-tert-butyl-4-(2,4-difluorophenyl)-3-fluoropyrrolidine-3-carbonyl]amino]imidazol-1-yl]methyl]-5-methyl-4-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid
CID 140907856
ethyl 1-[2-[[2-[[(3R,4R)-4-(2,4-difluorophenyl)-3-fluoro-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrrolidine-3-carbonyl]amino]imidazol-1-yl]methyl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate
CID 140907811

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-(2,4-difluorophenyl)-N-[1-[(4-methyl-2-morpholin-4-ylphenyl)methyl]imidazol-2-yl]-1-[3-(3-oxo-1,2-oxazol-5-yl)propyl]pyrrolidine-3-carboxamide;trihydrochloride?
The IUPAC name of (3S,4R)-4-(2,4-difluorophenyl)-N-[1-[(4-methyl-2-morpholin-4-ylphenyl)methyl]imidazol-2-yl]-1-[3-(3-oxo-1,2-oxazol-5-yl)propyl]pyrrolidine-3-carboxamide;trihydrochloride (CID 153281301) is (3S,4R)-4-(2,4-difluorophenyl)-N-[1-[(4-methyl-2-morpholin-4-ylphenyl)methyl]imidazol-2-yl]-1-[3-(3-oxo-1,2-oxazol-5-yl)propyl]pyrrolidine-3-carboxamide;trihydrochloride.
What is the SMILES notation for (3S,4R)-4-(2,4-difluorophenyl)-N-[1-[(4-methyl-2-morpholin-4-ylphenyl)methyl]imidazol-2-yl]-1-[3-(3-oxo-1,2-oxazol-5-yl)propyl]pyrrolidine-3-carboxamide;trihydrochloride?
The canonical SMILES for (3S,4R)-4-(2,4-difluorophenyl)-N-[1-[(4-methyl-2-morpholin-4-ylphenyl)methyl]imidazol-2-yl]-1-[3-(3-oxo-1,2-oxazol-5-yl)propyl]pyrrolidine-3-carboxamide;trihydrochloride is Cc1ccc(Cn2ccnc2NC(=O)[C@@H]2CN(CCCc3cc(=O)[nH]o3)C[C@H]2c2ccc(F)cc2F)c(N2CCOCC2)c1.Cl.Cl.Cl.
What is the InChIKey of (3S,4R)-4-(2,4-difluorophenyl)-N-[1-[(4-methyl-2-morpholin-4-ylphenyl)methyl]imidazol-2-yl]-1-[3-(3-oxo-1,2-oxazol-5-yl)propyl]pyrrolidine-3-carboxamide;trihydrochloride?
The InChIKey is XCWDVXUHZCNQNF-QRZWKYBCSA-N. The full InChI is InChI=1S/C32H36F2N6O4.3ClH/c1-21-4-5-22(29(15-21)39-11-13-43-14-12-39)18-40-10-8-35-32(40)36-31(42)27-20-38(9-2-3-24-17-30(41)37-44-24)19-26(27)25-7-6-23(33)16-28(25)34;;;/h4-8,10,15-17,26-27H,2-3,9,11-14,18-20H2,1H3,(H,37,41)(H,35,36,42);3*1H/t26-,27+;;;/m0.../s1.
What are the key properties of (3S,4R)-4-(2,4-difluorophenyl)-N-[1-[(4-methyl-2-morpholin-4-ylphenyl)methyl]imidazol-2-yl]-1-[3-(3-oxo-1,2-oxazol-5-yl)propyl]pyrrolidine-3-carboxamide;trihydrochloride?
(3S,4R)-4-(2,4-difluorophenyl)-N-[1-[(4-methyl-2-morpholin-4-ylphenyl)methyl]imidazol-2-yl]-1-[3-(3-oxo-1,2-oxazol-5-yl)propyl]pyrrolidine-3-carboxamide;trihydrochloride has a molecular weight of 716.06 g/mol, XLogP of 5.19, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-(2,4-difluorophenyl)-N-[1-[(4-methyl-2-morpholin-4-ylphenyl)methyl]imidazol-2-yl]-1-[3-(3-oxo-1,2-oxazol-5-yl)propyl]pyrrolidine-3-carboxamide;trihydrochloride is sourced from PubChem (CID 153281301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).