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

C26H30FN5O2 — CID 165140687

IUPAC(2S,4R)-4-fluoro-1-[2-(3-methyltriazol-4-yl)acetyl]-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide
SMILESCC(C)c1ccc([C@@H](NC(=O)[C@@H]2C[C@@H](F)CN2C(=O)Cc2cnnn2C)c2ccccc2)cc1
InChIInChI=1S/C26H30FN5O2/c1-17(2)18-9-11-20(12-10-18)25(19-7-5-4-6-8-19)29-26(34)23-13-21(27)16-32(23)24(33)14-22-15-28-30-31(22)3/h4-12,15,17,21,23,25H,13-14,16H2,1-3H3,(H,29,34)/t21-,23+,25+/m1/s1
InChIKeyUHTKGSWFIUIZRF-VTZPFEBOSA-N
MW463.56 g/mol
LogP3.33
Rot. Bonds7

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

(2S,4R)-4-fluoro-1-[2-(3-methyltriazol-4-yl)acetyl]-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide (PubChem CID 165140687) has the molecular formula C26H30FN5O2 and a molecular weight of 463.56 g/mol. Its IUPAC name is (2S,4R)-4-fluoro-1-[2-(3-methyltriazol-4-yl)acetyl]-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-4-fluoro-1-[2-(3-methyltriazol-4-yl)acetyl]-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide
PubChem CID165140687
Molecular FormulaC26H30FN5O2
Molecular Weight463.56 g/mol
Exact Mass463.24
IUPAC Name(2S,4R)-4-fluoro-1-[2-(3-methyltriazol-4-yl)acetyl]-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide
SMILESCC(C)c1ccc([C@@H](NC(=O)[C@@H]2C[C@@H](F)CN2C(=O)Cc2cnnn2C)c2ccccc2)cc1
InChIInChI=1S/C26H30FN5O2/c1-17(2)18-9-11-20(12-10-18)25(19-7-5-4-6-8-19)29-26(34)23-13-21(27)16-32(23)24(33)14-22-15-28-30-31(22)3/h4-12,15,17,21,23,25H,13-14,16H2,1-3H3,(H,29,34)/t21-,23+,25+/m1/s1
InChIKeyUHTKGSWFIUIZRF-VTZPFEBOSA-N
XLogP3.33
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.56
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-fluoro-1-[2-(3-methyltriazol-4-yl)acetyl]-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-4-fluoro-1-[2-(3-methyltriazol-4-yl)acetyl]-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide (CID 165140687) is (2S,4R)-4-fluoro-1-[2-(3-methyltriazol-4-yl)acetyl]-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-4-fluoro-1-[2-(3-methyltriazol-4-yl)acetyl]-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-4-fluoro-1-[2-(3-methyltriazol-4-yl)acetyl]-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide is CC(C)c1ccc([C@@H](NC(=O)[C@@H]2C[C@@H](F)CN2C(=O)Cc2cnnn2C)c2ccccc2)cc1.
What is the InChIKey of (2S,4R)-4-fluoro-1-[2-(3-methyltriazol-4-yl)acetyl]-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide?
The InChIKey is UHTKGSWFIUIZRF-VTZPFEBOSA-N. The full InChI is InChI=1S/C26H30FN5O2/c1-17(2)18-9-11-20(12-10-18)25(19-7-5-4-6-8-19)29-26(34)23-13-21(27)16-32(23)24(33)14-22-15-28-30-31(22)3/h4-12,15,17,21,23,25H,13-14,16H2,1-3H3,(H,29,34)/t21-,23+,25+/m1/s1.
What are the key properties of (2S,4R)-4-fluoro-1-[2-(3-methyltriazol-4-yl)acetyl]-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide?
(2S,4R)-4-fluoro-1-[2-(3-methyltriazol-4-yl)acetyl]-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide has a molecular weight of 463.56 g/mol, XLogP of 3.33, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-fluoro-1-[2-(3-methyltriazol-4-yl)acetyl]-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 165140687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).