(2S,4R)-1-[(2R,4R)-4-ethylpyrrolidine-2-carbonyl]-4-[(2-fluorophenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide

C27H33FN6O2 — CID 139554196

About (2S,4R)-1-[(2R,4R)-4-ethylpyrrolidine-2-carbonyl]-4-[(2-fluorophenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[(2R,4R)-4-ethylpyrrolidine-2-carbonyl]-4-[(2-fluorophenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide (PubChem CID 139554196) has the molecular formula C27H33FN6O2 and a molecular weight of 492.60 g/mol. Its IUPAC name is (2S,4R)-1-[(2R,4R)-4-ethylpyrrolidine-2-carbonyl]-4-[(2-fluorophenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[(2R,4R)-4-ethylpyrrolidine-2-carbonyl]-4-[(2-fluorophenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide
• PubChem CID: 139554196
• Molecular Formula: C27H33FN6O2
• Molecular Weight: 492.60 g/mol
• Exact Mass: 492.26
• IUPAC Name: (2S,4R)-1-[(2R,4R)-4-ethylpyrrolidine-2-carbonyl]-4-[(2-fluorophenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide
• SMILES: CC[C@H]1CN[C@@H](C(=O)N2C[C@H](Cc3ccccc3F)C[C@H]2C(=O)NCc2ccc3c(c2)nnn3C)C1
• InChI: InChI=1S/C27H33FN6O2/c1-3-17-11-23(29-14-17)27(36)34-16-19(10-20-6-4-5-7-21(20)28)13-25(34)26(35)30-15-18-8-9-24-22(12-18)31-32-33(24)2/h4-9,12,17,19,23,25,29H,3,10-11,13-16H2,1-2H3,(H,30,35)/t17-,19-,23-,25+/m1/s1
• InChIKey: SWKQVOOQFZNVCR-CUARHSKXSA-N
• XLogP: 2.57
• TPSA: 92.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.60
LogP ≤ 5	2.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2R,4R)-4-ethylpyrrolidine-2-carbonyl]-4-[(2-fluorophenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[(2R,4R)-4-ethylpyrrolidine-2-carbonyl]-4-[(2-fluorophenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide (CID 139554196) is (2S,4R)-1-[(2R,4R)-4-ethylpyrrolidine-2-carbonyl]-4-[(2-fluorophenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-1-[(2R,4R)-4-ethylpyrrolidine-2-carbonyl]-4-[(2-fluorophenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[(2R,4R)-4-ethylpyrrolidine-2-carbonyl]-4-[(2-fluorophenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide is CC[C@H]1CN[C@@H](C(=O)N2C[C@H](Cc3ccccc3F)C[C@H]2C(=O)NCc2ccc3c(c2)nnn3C)C1.

What is the InChIKey of (2S,4R)-1-[(2R,4R)-4-ethylpyrrolidine-2-carbonyl]-4-[(2-fluorophenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide?

The InChIKey is SWKQVOOQFZNVCR-CUARHSKXSA-N. The full InChI is InChI=1S/C27H33FN6O2/c1-3-17-11-23(29-14-17)27(36)34-16-19(10-20-6-4-5-7-21(20)28)13-25(34)26(35)30-15-18-8-9-24-22(12-18)31-32-33(24)2/h4-9,12,17,19,23,25,29H,3,10-11,13-16H2,1-2H3,(H,30,35)/t17-,19-,23-,25+/m1/s1.

What are the key properties of (2S,4R)-1-[(2R,4R)-4-ethylpyrrolidine-2-carbonyl]-4-[(2-fluorophenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide?

(2S,4R)-1-[(2R,4R)-4-ethylpyrrolidine-2-carbonyl]-4-[(2-fluorophenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide has a molecular weight of 492.60 g/mol, XLogP of 2.57, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2R,4R)-4-ethylpyrrolidine-2-carbonyl]-4-[(2-fluorophenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 139554196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).