(2S,4R)-N-[3-fluoro-4-(2-methylpyrazol-3-yl)phenoxy]-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide

C24H28FN5O5 — CID 142572941

IUPAC(2S,4R)-N-[3-fluoro-4-(2-methylpyrazol-3-yl)phenoxy]-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide
SMILESCc1cc([C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NOc2ccc(-c3ccnn3C)c(F)c2)C(C)C)on1
InChIInChI=1S/C24H28FN5O5/c1-13(2)22(21-9-14(3)27-35-21)24(33)30-12-15(31)10-20(30)23(32)28-34-16-5-6-17(18(25)11-16)19-7-8-26-29(19)4/h5-9,11,13,15,20,22,31H,10,12H2,1-4H3,(H,28,32)/t15-,20+,22-/m1/s1
InChIKeyQXBMXKUMATYZQM-UPKQVVFYSA-N
MW485.52 g/mol
LogP2.33
Rot. Bonds7

About (2S,4R)-N-[3-fluoro-4-(2-methylpyrazol-3-yl)phenoxy]-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide

(2S,4R)-N-[3-fluoro-4-(2-methylpyrazol-3-yl)phenoxy]-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide (PubChem CID 142572941) has the molecular formula C24H28FN5O5 and a molecular weight of 485.52 g/mol. Its IUPAC name is (2S,4R)-N-[3-fluoro-4-(2-methylpyrazol-3-yl)phenoxy]-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N-[3-fluoro-4-(2-methylpyrazol-3-yl)phenoxy]-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide
PubChem CID142572941
Molecular FormulaC24H28FN5O5
Molecular Weight485.52 g/mol
Exact Mass485.21
IUPAC Name(2S,4R)-N-[3-fluoro-4-(2-methylpyrazol-3-yl)phenoxy]-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide
SMILESCc1cc([C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NOc2ccc(-c3ccnn3C)c(F)c2)C(C)C)on1
InChIInChI=1S/C24H28FN5O5/c1-13(2)22(21-9-14(3)27-35-21)24(33)30-12-15(31)10-20(30)23(32)28-34-16-5-6-17(18(25)11-16)19-7-8-26-29(19)4/h5-9,11,13,15,20,22,31H,10,12H2,1-4H3,(H,28,32)/t15-,20+,22-/m1/s1
InChIKeyQXBMXKUMATYZQM-UPKQVVFYSA-N
XLogP2.33
TPSA122.72 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.52
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-[3-fluoro-4-(2-methylpyrazol-3-yl)phenoxy]-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-N-[3-fluoro-4-(2-methylpyrazol-3-yl)phenoxy]-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide (CID 142572941) is (2S,4R)-N-[3-fluoro-4-(2-methylpyrazol-3-yl)phenoxy]-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-N-[3-fluoro-4-(2-methylpyrazol-3-yl)phenoxy]-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-N-[3-fluoro-4-(2-methylpyrazol-3-yl)phenoxy]-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide is Cc1cc([C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NOc2ccc(-c3ccnn3C)c(F)c2)C(C)C)on1.
What is the InChIKey of (2S,4R)-N-[3-fluoro-4-(2-methylpyrazol-3-yl)phenoxy]-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide?
The InChIKey is QXBMXKUMATYZQM-UPKQVVFYSA-N. The full InChI is InChI=1S/C24H28FN5O5/c1-13(2)22(21-9-14(3)27-35-21)24(33)30-12-15(31)10-20(30)23(32)28-34-16-5-6-17(18(25)11-16)19-7-8-26-29(19)4/h5-9,11,13,15,20,22,31H,10,12H2,1-4H3,(H,28,32)/t15-,20+,22-/m1/s1.
What are the key properties of (2S,4R)-N-[3-fluoro-4-(2-methylpyrazol-3-yl)phenoxy]-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide?
(2S,4R)-N-[3-fluoro-4-(2-methylpyrazol-3-yl)phenoxy]-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide has a molecular weight of 485.52 g/mol, XLogP of 2.33, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N-[3-fluoro-4-(2-methylpyrazol-3-yl)phenoxy]-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 142572941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).