(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

C33H38F2N6O4 — CID 129182914

IUPAC(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
SMILESCOc1cc(CCCN2CC(C(=O)Nc3nccn3Cc3ccc(C)cc3N3CCOCC3)[C@H](c3ccc(F)cc3F)C2)on1
InChIInChI=1S/C33H38F2N6O4/c1-22-5-6-23(30(16-22)40-12-14-44-15-13-40)19-41-11-9-36-33(41)37-32(42)28-21-39(10-3-4-25-18-31(43-2)38-45-25)20-27(28)26-8-7-24(34)17-29(26)35/h5-9,11,16-18,27-28H,3-4,10,12-15,19-21H2,1-2H3,(H,36,37,42)/t27-,28?/m0/s1
InChIKeyBLLLUEHAINXWHA-MBMZGMDYSA-N
MW620.70 g/mol
LogP4.64
Rot. Bonds11

About (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

(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 (PubChem CID 129182914) has the molecular formula C33H38F2N6O4 and a molecular weight of 620.70 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID129182914
Molecular FormulaC33H38F2N6O4
Molecular Weight620.70 g/mol
Exact Mass620.29
IUPAC Name(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
SMILESCOc1cc(CCCN2CC(C(=O)Nc3nccn3Cc3ccc(C)cc3N3CCOCC3)[C@H](c3ccc(F)cc3F)C2)on1
InChIInChI=1S/C33H38F2N6O4/c1-22-5-6-23(30(16-22)40-12-14-44-15-13-40)19-41-11-9-36-33(41)37-32(42)28-21-39(10-3-4-25-18-31(43-2)38-45-25)20-27(28)26-8-7-24(34)17-29(26)35/h5-9,11,16-18,27-28H,3-4,10,12-15,19-21H2,1-2H3,(H,36,37,42)/t27-,28?/m0/s1
InChIKeyBLLLUEHAINXWHA-MBMZGMDYSA-N
XLogP4.64
TPSA97.89 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500620.70
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1cc(CCCN2CC(C(=O)Nc3nccn3Cc3ccc(C)cc3N3CCOCC3)[C@H](c3ccc(F)cc3F)C2)on1.
What is the InChIKey of (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?
The InChIKey is BLLLUEHAINXWHA-MBMZGMDYSA-N. The full InChI is InChI=1S/C33H38F2N6O4/c1-22-5-6-23(30(16-22)40-12-14-44-15-13-40)19-41-11-9-36-33(41)37-32(42)28-21-39(10-3-4-25-18-31(43-2)38-45-25)20-27(28)26-8-7-24(34)17-29(26)35/h5-9,11,16-18,27-28H,3-4,10,12-15,19-21H2,1-2H3,(H,36,37,42)/t27-,28?/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 620.70 g/mol, XLogP of 4.64, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 129182914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).