(2S,4R)-1-[2-(1,5-dimethylpyrazol-3-yl)acetyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide

C28H33FN4O2 — CID 167188517

IUPAC(2S,4R)-1-[2-(1,5-dimethylpyrazol-3-yl)acetyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide
SMILESCc1cc(CC(=O)N2C[C@H](F)C[C@H]2C(=O)N[C@@H](c2ccccc2)c2ccc(C(C)C)cc2)nn1C
InChIInChI=1S/C28H33FN4O2/c1-18(2)20-10-12-22(13-11-20)27(21-8-6-5-7-9-21)30-28(35)25-15-23(29)17-33(25)26(34)16-24-14-19(3)32(4)31-24/h5-14,18,23,25,27H,15-17H2,1-4H3,(H,30,35)/t23-,25+,27+/m1/s1
InChIKeyZOZJAWPISAYAKB-NIYJGHKDSA-N
MW476.60 g/mol
LogP4.24
Rot. Bonds7

About (2S,4R)-1-[2-(1,5-dimethylpyrazol-3-yl)acetyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[2-(1,5-dimethylpyrazol-3-yl)acetyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide (PubChem CID 167188517) has the molecular formula C28H33FN4O2 and a molecular weight of 476.60 g/mol. Its IUPAC name is (2S,4R)-1-[2-(1,5-dimethylpyrazol-3-yl)acetyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[2-(1,5-dimethylpyrazol-3-yl)acetyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide
PubChem CID167188517
Molecular FormulaC28H33FN4O2
Molecular Weight476.60 g/mol
Exact Mass476.26
IUPAC Name(2S,4R)-1-[2-(1,5-dimethylpyrazol-3-yl)acetyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide
SMILESCc1cc(CC(=O)N2C[C@H](F)C[C@H]2C(=O)N[C@@H](c2ccccc2)c2ccc(C(C)C)cc2)nn1C
InChIInChI=1S/C28H33FN4O2/c1-18(2)20-10-12-22(13-11-20)27(21-8-6-5-7-9-21)30-28(35)25-15-23(29)17-33(25)26(34)16-24-14-19(3)32(4)31-24/h5-14,18,23,25,27H,15-17H2,1-4H3,(H,30,35)/t23-,25+,27+/m1/s1
InChIKeyZOZJAWPISAYAKB-NIYJGHKDSA-N
XLogP4.24
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.60
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[2-(1,5-dimethylpyrazol-3-yl)acetyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[2-(1,5-dimethylpyrazol-3-yl)acetyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide (CID 167188517) is (2S,4R)-1-[2-(1,5-dimethylpyrazol-3-yl)acetyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[2-(1,5-dimethylpyrazol-3-yl)acetyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[2-(1,5-dimethylpyrazol-3-yl)acetyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide is Cc1cc(CC(=O)N2C[C@H](F)C[C@H]2C(=O)N[C@@H](c2ccccc2)c2ccc(C(C)C)cc2)nn1C.
What is the InChIKey of (2S,4R)-1-[2-(1,5-dimethylpyrazol-3-yl)acetyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide?
The InChIKey is ZOZJAWPISAYAKB-NIYJGHKDSA-N. The full InChI is InChI=1S/C28H33FN4O2/c1-18(2)20-10-12-22(13-11-20)27(21-8-6-5-7-9-21)30-28(35)25-15-23(29)17-33(25)26(34)16-24-14-19(3)32(4)31-24/h5-14,18,23,25,27H,15-17H2,1-4H3,(H,30,35)/t23-,25+,27+/m1/s1.
What are the key properties of (2S,4R)-1-[2-(1,5-dimethylpyrazol-3-yl)acetyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide?
(2S,4R)-1-[2-(1,5-dimethylpyrazol-3-yl)acetyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide has a molecular weight of 476.60 g/mol, XLogP of 4.24, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[2-(1,5-dimethylpyrazol-3-yl)acetyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 167188517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).