(2S,3R)-N-[(3-fluorophenyl)methyl]-3-methoxy-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidine-1-carboxamide

C18H23FN4O2 — CID 97411821

IUPAC(2S,3R)-N-[(3-fluorophenyl)methyl]-3-methoxy-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidine-1-carboxamide
SMILESCO[C@@H]1CCN(C(=O)NCc2cccc(F)c2)[C@H]1Cc1cnn(C)c1
InChIInChI=1S/C18H23FN4O2/c1-22-12-14(11-21-22)9-16-17(25-2)6-7-23(16)18(24)20-10-13-4-3-5-15(19)8-13/h3-5,8,11-12,16-17H,6-7,9-10H2,1-2H3,(H,20,24)/t16-,17+/m0/s1
InChIKeyVAZYMUQQTLCERK-DLBZAZTESA-N
MW346.41 g/mol
LogP2.10
Rot. Bonds5

About (2S,3R)-N-[(3-fluorophenyl)methyl]-3-methoxy-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidine-1-carboxamide

(2S,3R)-N-[(3-fluorophenyl)methyl]-3-methoxy-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidine-1-carboxamide (PubChem CID 97411821) has the molecular formula C18H23FN4O2 and a molecular weight of 346.41 g/mol. Its IUPAC name is (2S,3R)-N-[(3-fluorophenyl)methyl]-3-methoxy-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(2S,3R)-N-[(3-fluorophenyl)methyl]-3-methoxy-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidine-1-carboxamide
PubChem CID97411821
Molecular FormulaC18H23FN4O2
Molecular Weight346.41 g/mol
Exact Mass346.18
IUPAC Name(2S,3R)-N-[(3-fluorophenyl)methyl]-3-methoxy-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidine-1-carboxamide
SMILESCO[C@@H]1CCN(C(=O)NCc2cccc(F)c2)[C@H]1Cc1cnn(C)c1
InChIInChI=1S/C18H23FN4O2/c1-22-12-14(11-21-22)9-16-17(25-2)6-7-23(16)18(24)20-10-13-4-3-5-15(19)8-13/h3-5,8,11-12,16-17H,6-7,9-10H2,1-2H3,(H,20,24)/t16-,17+/m0/s1
InChIKeyVAZYMUQQTLCERK-DLBZAZTESA-N
XLogP2.10
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4-fluorobenzyl)[(1-isopropyl-1H-pyrazol-4-yl)methyl](tetrahydrofuran-2-ylmethyl)amine
CID 46998990
1-[2-(Dimethylamino)-2-(3-fluorophenyl)ethyl]-3-[1-(2-methoxyethyl)pyrazol-4-yl]urea
CID 53498533
3-ethyl-N-[[3-(1-methylpyrazol-4-yl)phenyl]methyl]morpholine-4-carboxamide
CID 75435735
(2R)-2-(hydroxymethyl)-N-[[3-(1-methylpyrazol-4-yl)phenyl]methyl]pyrrolidine-1-carboxamide
CID 84595210
(2S,3R)-1-[(4-fluorophenyl)methyl]-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-ol
CID 97384238
N-[[(5S)-3-[3-fluoro-4-(1-methylpyrazol-4-yl)phenyl]-2-oxo-oxazolidin-5-yl]methyl]acetamide
CID 476941
N-[[(5S)-3-[4-(1-allylpyrazol-4-yl)-3-fluoro-phenyl]-2-oxo-oxazolidin-5-yl]methyl]acetamide
CID 476945
1-[Cyclobutyl-(4-fluorophenyl)methyl]-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]urea
CID 71869901
N-[1-(1-benzylpyrazol-4-yl)ethyl]-3-(hydroxymethyl)piperidine-1-carboxamide
CID 75390243
1-cyclobutyl-1-[(2-fluorophenyl)methyl]-3-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]urea
CID 97224567
(2S,3R)-N-[(3-fluorophenyl)methyl]-3-hydroxy-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidine-1-carboxamide
CID 97470245
(2S,3S)-N-[(3-fluorophenyl)methyl]-3-methoxy-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidine-1-carboxamide
CID 97470674

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-N-[(3-fluorophenyl)methyl]-3-methoxy-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidine-1-carboxamide?
The IUPAC name of (2S,3R)-N-[(3-fluorophenyl)methyl]-3-methoxy-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidine-1-carboxamide (CID 97411821) is (2S,3R)-N-[(3-fluorophenyl)methyl]-3-methoxy-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidine-1-carboxamide.
What is the SMILES notation for (2S,3R)-N-[(3-fluorophenyl)methyl]-3-methoxy-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidine-1-carboxamide?
The canonical SMILES for (2S,3R)-N-[(3-fluorophenyl)methyl]-3-methoxy-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidine-1-carboxamide is CO[C@@H]1CCN(C(=O)NCc2cccc(F)c2)[C@H]1Cc1cnn(C)c1.
What is the InChIKey of (2S,3R)-N-[(3-fluorophenyl)methyl]-3-methoxy-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidine-1-carboxamide?
The InChIKey is VAZYMUQQTLCERK-DLBZAZTESA-N. The full InChI is InChI=1S/C18H23FN4O2/c1-22-12-14(11-21-22)9-16-17(25-2)6-7-23(16)18(24)20-10-13-4-3-5-15(19)8-13/h3-5,8,11-12,16-17H,6-7,9-10H2,1-2H3,(H,20,24)/t16-,17+/m0/s1.
What are the key properties of (2S,3R)-N-[(3-fluorophenyl)methyl]-3-methoxy-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidine-1-carboxamide?
(2S,3R)-N-[(3-fluorophenyl)methyl]-3-methoxy-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidine-1-carboxamide has a molecular weight of 346.41 g/mol, XLogP of 2.10, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-N-[(3-fluorophenyl)methyl]-3-methoxy-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 97411821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).