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

C26H29F2N5O2 — CID 165139440

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

(2S,4R)-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-[2-(4-methyltriazol-1-yl)acetyl]pyrrolidine-2-carboxamide (PubChem CID 165139440) has the molecular formula C26H29F2N5O2 and a molecular weight of 481.55 g/mol. Its IUPAC name is (2S,4R)-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-[2-(4-methyltriazol-1-yl)acetyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-[2-(4-methyltriazol-1-yl)acetyl]pyrrolidine-2-carboxamide
• PubChem CID: 165139440
• Molecular Formula: C26H29F2N5O2
• Molecular Weight: 481.55 g/mol
• Exact Mass: 481.23
• IUPAC Name: (2S,4R)-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-[2-(4-methyltriazol-1-yl)acetyl]pyrrolidine-2-carboxamide
• SMILES: Cc1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)N[C@@H](c2ccccc2)c2ccc(C(C)C)c(F)c2)nn1
• InChI: InChI=1S/C26H29F2N5O2/c1-16(2)21-10-9-19(11-22(21)28)25(18-7-5-4-6-8-18)29-26(35)23-12-20(27)14-33(23)24(34)15-32-13-17(3)30-31-32/h4-11,13,16,20,23,25H,12,14-15H2,1-3H3,(H,29,35)/t20-,23+,25+/m1/s1
• InChIKey: MIDNXZOXDIECFU-PBXXJUDPSA-N
• XLogP: 3.69
• TPSA: 80.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	481.55
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-[2-(4-methyltriazol-1-yl)acetyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-[2-(4-methyltriazol-1-yl)acetyl]pyrrolidine-2-carboxamide (CID 165139440) is (2S,4R)-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-[2-(4-methyltriazol-1-yl)acetyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-[2-(4-methyltriazol-1-yl)acetyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-[2-(4-methyltriazol-1-yl)acetyl]pyrrolidine-2-carboxamide is Cc1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)N[C@@H](c2ccccc2)c2ccc(C(C)C)c(F)c2)nn1.

What is the InChIKey of (2S,4R)-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-[2-(4-methyltriazol-1-yl)acetyl]pyrrolidine-2-carboxamide?

The InChIKey is MIDNXZOXDIECFU-PBXXJUDPSA-N. The full InChI is InChI=1S/C26H29F2N5O2/c1-16(2)21-10-9-19(11-22(21)28)25(18-7-5-4-6-8-18)29-26(35)23-12-20(27)14-33(23)24(34)15-32-13-17(3)30-31-32/h4-11,13,16,20,23,25H,12,14-15H2,1-3H3,(H,29,35)/t20-,23+,25+/m1/s1.

What are the key properties of (2S,4R)-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-[2-(4-methyltriazol-1-yl)acetyl]pyrrolidine-2-carboxamide?

(2S,4R)-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-[2-(4-methyltriazol-1-yl)acetyl]pyrrolidine-2-carboxamide has a molecular weight of 481.55 g/mol, XLogP of 3.69, 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-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-[2-(4-methyltriazol-1-yl)acetyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 165139440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).