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

C26H30FN5O2 — CID 165139877

IUPAC(2S,4R)-4-fluoro-1-[2-(5-methyl-1H-1,2,4-triazol-3-yl)acetyl]-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide
SMILESCc1nc(CC(=O)N2C[C@H](F)C[C@H]2C(=O)N[C@@H](c2ccccc2)c2ccc(C(C)C)cc2)n[nH]1
InChIInChI=1S/C26H30FN5O2/c1-16(2)18-9-11-20(12-10-18)25(19-7-5-4-6-8-19)29-26(34)22-13-21(27)15-32(22)24(33)14-23-28-17(3)30-31-23/h4-12,16,21-22,25H,13-15H2,1-3H3,(H,29,34)(H,28,30,31)/t21-,22+,25+/m1/s1
InChIKeyGAWHLFHIFUPULO-SLSDLSHTSA-N
MW463.56 g/mol
LogP3.62
Rot. Bonds7

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

(2S,4R)-4-fluoro-1-[2-(5-methyl-1H-1,2,4-triazol-3-yl)acetyl]-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide (PubChem CID 165139877) has the molecular formula C26H30FN5O2 and a molecular weight of 463.56 g/mol. Its IUPAC name is (2S,4R)-4-fluoro-1-[2-(5-methyl-1H-1,2,4-triazol-3-yl)acetyl]-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-4-fluoro-1-[2-(5-methyl-1H-1,2,4-triazol-3-yl)acetyl]-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide
PubChem CID165139877
Molecular FormulaC26H30FN5O2
Molecular Weight463.56 g/mol
Exact Mass463.24
IUPAC Name(2S,4R)-4-fluoro-1-[2-(5-methyl-1H-1,2,4-triazol-3-yl)acetyl]-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide
SMILESCc1nc(CC(=O)N2C[C@H](F)C[C@H]2C(=O)N[C@@H](c2ccccc2)c2ccc(C(C)C)cc2)n[nH]1
InChIInChI=1S/C26H30FN5O2/c1-16(2)18-9-11-20(12-10-18)25(19-7-5-4-6-8-19)29-26(34)22-13-21(27)15-32(22)24(33)14-23-28-17(3)30-31-23/h4-12,16,21-22,25H,13-15H2,1-3H3,(H,29,34)(H,28,30,31)/t21-,22+,25+/m1/s1
InChIKeyGAWHLFHIFUPULO-SLSDLSHTSA-N
XLogP3.62
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.56
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-fluoro-1-[2-(5-methyl-1H-1,2,4-triazol-3-yl)acetyl]-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-4-fluoro-1-[2-(5-methyl-1H-1,2,4-triazol-3-yl)acetyl]-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide (CID 165139877) is (2S,4R)-4-fluoro-1-[2-(5-methyl-1H-1,2,4-triazol-3-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-(5-methyl-1H-1,2,4-triazol-3-yl)acetyl]-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-4-fluoro-1-[2-(5-methyl-1H-1,2,4-triazol-3-yl)acetyl]-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide is Cc1nc(CC(=O)N2C[C@H](F)C[C@H]2C(=O)N[C@@H](c2ccccc2)c2ccc(C(C)C)cc2)n[nH]1.
What is the InChIKey of (2S,4R)-4-fluoro-1-[2-(5-methyl-1H-1,2,4-triazol-3-yl)acetyl]-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide?
The InChIKey is GAWHLFHIFUPULO-SLSDLSHTSA-N. The full InChI is InChI=1S/C26H30FN5O2/c1-16(2)18-9-11-20(12-10-18)25(19-7-5-4-6-8-19)29-26(34)22-13-21(27)15-32(22)24(33)14-23-28-17(3)30-31-23/h4-12,16,21-22,25H,13-15H2,1-3H3,(H,29,34)(H,28,30,31)/t21-,22+,25+/m1/s1.
What are the key properties of (2S,4R)-4-fluoro-1-[2-(5-methyl-1H-1,2,4-triazol-3-yl)acetyl]-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide?
(2S,4R)-4-fluoro-1-[2-(5-methyl-1H-1,2,4-triazol-3-yl)acetyl]-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide has a molecular weight of 463.56 g/mol, XLogP of 3.62, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-fluoro-1-[2-(5-methyl-1H-1,2,4-triazol-3-yl)acetyl]-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 165139877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).