methyl (2S,4S,5R)-5-(2-fluorophenyl)-1-methyl-4-[(1-methylpyrazol-4-yl)methylcarbamoyl]pyrrolidine-2-carboxylate

C19H23FN4O3 — CID 25368317

IUPACmethyl (2S,4S,5R)-5-(2-fluorophenyl)-1-methyl-4-[(1-methylpyrazol-4-yl)methylcarbamoyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](C(=O)NCc2cnn(C)c2)[C@H](c2ccccc2F)N1C
InChIInChI=1S/C19H23FN4O3/c1-23-11-12(10-22-23)9-21-18(25)14-8-16(19(26)27-3)24(2)17(14)13-6-4-5-7-15(13)20/h4-7,10-11,14,16-17H,8-9H2,1-3H3,(H,21,25)/t14-,16-,17-/m0/s1
InChIKeyILIWFMOAWDJCGA-XIRDDKMYSA-N
MW374.42 g/mol
LogP1.41
Rot. Bonds5

About methyl (2S,4S,5R)-5-(2-fluorophenyl)-1-methyl-4-[(1-methylpyrazol-4-yl)methylcarbamoyl]pyrrolidine-2-carboxylate

methyl (2S,4S,5R)-5-(2-fluorophenyl)-1-methyl-4-[(1-methylpyrazol-4-yl)methylcarbamoyl]pyrrolidine-2-carboxylate (PubChem CID 25368317) has the molecular formula C19H23FN4O3 and a molecular weight of 374.42 g/mol. Its IUPAC name is methyl (2S,4S,5R)-5-(2-fluorophenyl)-1-methyl-4-[(1-methylpyrazol-4-yl)methylcarbamoyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4S,5R)-5-(2-fluorophenyl)-1-methyl-4-[(1-methylpyrazol-4-yl)methylcarbamoyl]pyrrolidine-2-carboxylate
PubChem CID25368317
Molecular FormulaC19H23FN4O3
Molecular Weight374.42 g/mol
Exact Mass374.18
IUPAC Namemethyl (2S,4S,5R)-5-(2-fluorophenyl)-1-methyl-4-[(1-methylpyrazol-4-yl)methylcarbamoyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](C(=O)NCc2cnn(C)c2)[C@H](c2ccccc2F)N1C
InChIInChI=1S/C19H23FN4O3/c1-23-11-12(10-22-23)9-21-18(25)14-8-16(19(26)27-3)24(2)17(14)13-6-4-5-7-15(13)20/h4-7,10-11,14,16-17H,8-9H2,1-3H3,(H,21,25)/t14-,16-,17-/m0/s1
InChIKeyILIWFMOAWDJCGA-XIRDDKMYSA-N
XLogP1.41
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.42
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,4S,5R)-5-(2-fluorophenyl)-1-methyl-4-[(1-methylpyrazol-4-yl)methylcarbamoyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4S,5R)-5-(2-fluorophenyl)-1-methyl-4-[(1-methylpyrazol-4-yl)methylcarbamoyl]pyrrolidine-2-carboxylate (CID 25368317) is methyl (2S,4S,5R)-5-(2-fluorophenyl)-1-methyl-4-[(1-methylpyrazol-4-yl)methylcarbamoyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4S,5R)-5-(2-fluorophenyl)-1-methyl-4-[(1-methylpyrazol-4-yl)methylcarbamoyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4S,5R)-5-(2-fluorophenyl)-1-methyl-4-[(1-methylpyrazol-4-yl)methylcarbamoyl]pyrrolidine-2-carboxylate is COC(=O)[C@@H]1C[C@H](C(=O)NCc2cnn(C)c2)[C@H](c2ccccc2F)N1C.
What is the InChIKey of methyl (2S,4S,5R)-5-(2-fluorophenyl)-1-methyl-4-[(1-methylpyrazol-4-yl)methylcarbamoyl]pyrrolidine-2-carboxylate?
The InChIKey is ILIWFMOAWDJCGA-XIRDDKMYSA-N. The full InChI is InChI=1S/C19H23FN4O3/c1-23-11-12(10-22-23)9-21-18(25)14-8-16(19(26)27-3)24(2)17(14)13-6-4-5-7-15(13)20/h4-7,10-11,14,16-17H,8-9H2,1-3H3,(H,21,25)/t14-,16-,17-/m0/s1.
What are the key properties of methyl (2S,4S,5R)-5-(2-fluorophenyl)-1-methyl-4-[(1-methylpyrazol-4-yl)methylcarbamoyl]pyrrolidine-2-carboxylate?
methyl (2S,4S,5R)-5-(2-fluorophenyl)-1-methyl-4-[(1-methylpyrazol-4-yl)methylcarbamoyl]pyrrolidine-2-carboxylate has a molecular weight of 374.42 g/mol, XLogP of 1.41, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4S,5R)-5-(2-fluorophenyl)-1-methyl-4-[(1-methylpyrazol-4-yl)methylcarbamoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 25368317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).