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

C26H29FN4O2 — CID 165140747

IUPAC(2S,4R)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]-1-[2-(1H-pyrazol-5-yl)acetyl]pyrrolidine-2-carboxamide
SMILESCC(C)c1ccc([C@@H](NC(=O)[C@@H]2C[C@@H](F)CN2C(=O)Cc2ccn[nH]2)c2ccccc2)cc1
InChIInChI=1S/C26H29FN4O2/c1-17(2)18-8-10-20(11-9-18)25(19-6-4-3-5-7-19)29-26(33)23-14-21(27)16-31(23)24(32)15-22-12-13-28-30-22/h3-13,17,21,23,25H,14-16H2,1-2H3,(H,28,30)(H,29,33)/t21-,23+,25+/m1/s1
InChIKeySKCNEBJBEIPJNA-VTZPFEBOSA-N
MW448.54 g/mol
LogP3.92
Rot. Bonds7

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

(2S,4R)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]-1-[2-(1H-pyrazol-5-yl)acetyl]pyrrolidine-2-carboxamide (PubChem CID 165140747) has the molecular formula C26H29FN4O2 and a molecular weight of 448.54 g/mol. Its IUPAC name is (2S,4R)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]-1-[2-(1H-pyrazol-5-yl)acetyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]-1-[2-(1H-pyrazol-5-yl)acetyl]pyrrolidine-2-carboxamide
PubChem CID165140747
Molecular FormulaC26H29FN4O2
Molecular Weight448.54 g/mol
Exact Mass448.23
IUPAC Name(2S,4R)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]-1-[2-(1H-pyrazol-5-yl)acetyl]pyrrolidine-2-carboxamide
SMILESCC(C)c1ccc([C@@H](NC(=O)[C@@H]2C[C@@H](F)CN2C(=O)Cc2ccn[nH]2)c2ccccc2)cc1
InChIInChI=1S/C26H29FN4O2/c1-17(2)18-8-10-20(11-9-18)25(19-6-4-3-5-7-19)29-26(33)23-14-21(27)16-31(23)24(32)15-22-12-13-28-30-22/h3-13,17,21,23,25H,14-16H2,1-2H3,(H,28,30)(H,29,33)/t21-,23+,25+/m1/s1
InChIKeySKCNEBJBEIPJNA-VTZPFEBOSA-N
XLogP3.92
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.54
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]-1-[2-(1H-pyrazol-5-yl)acetyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]-1-[2-(1H-pyrazol-5-yl)acetyl]pyrrolidine-2-carboxamide (CID 165140747) is (2S,4R)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]-1-[2-(1H-pyrazol-5-yl)acetyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]-1-[2-(1H-pyrazol-5-yl)acetyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]-1-[2-(1H-pyrazol-5-yl)acetyl]pyrrolidine-2-carboxamide is CC(C)c1ccc([C@@H](NC(=O)[C@@H]2C[C@@H](F)CN2C(=O)Cc2ccn[nH]2)c2ccccc2)cc1.
What is the InChIKey of (2S,4R)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]-1-[2-(1H-pyrazol-5-yl)acetyl]pyrrolidine-2-carboxamide?
The InChIKey is SKCNEBJBEIPJNA-VTZPFEBOSA-N. The full InChI is InChI=1S/C26H29FN4O2/c1-17(2)18-8-10-20(11-9-18)25(19-6-4-3-5-7-19)29-26(33)23-14-21(27)16-31(23)24(32)15-22-12-13-28-30-22/h3-13,17,21,23,25H,14-16H2,1-2H3,(H,28,30)(H,29,33)/t21-,23+,25+/m1/s1.
What are the key properties of (2S,4R)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]-1-[2-(1H-pyrazol-5-yl)acetyl]pyrrolidine-2-carboxamide?
(2S,4R)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]-1-[2-(1H-pyrazol-5-yl)acetyl]pyrrolidine-2-carboxamide has a molecular weight of 448.54 g/mol, XLogP of 3.92, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]-1-[2-(1H-pyrazol-5-yl)acetyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 165140747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).