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

C26H29F2N5O2 — CID 165139102

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

(2S,4R)-4-fluoro-N-[(3-fluoro-5-methyl-4-propan-2-ylphenyl)-phenylmethyl]-1-[2-(2H-triazol-4-yl)acetyl]pyrrolidine-2-carboxamide (PubChem CID 165139102) has the molecular formula C26H29F2N5O2 and a molecular weight of 481.55 g/mol. Its IUPAC name is (2S,4R)-4-fluoro-N-[(3-fluoro-5-methyl-4-propan-2-ylphenyl)-phenylmethyl]-1-[2-(2H-triazol-4-yl)acetyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-4-fluoro-N-[(3-fluoro-5-methyl-4-propan-2-ylphenyl)-phenylmethyl]-1-[2-(2H-triazol-4-yl)acetyl]pyrrolidine-2-carboxamide
• PubChem CID: 165139102
• Molecular Formula: C26H29F2N5O2
• Molecular Weight: 481.55 g/mol
• Exact Mass: 481.23
• IUPAC Name: (2S,4R)-4-fluoro-N-[(3-fluoro-5-methyl-4-propan-2-ylphenyl)-phenylmethyl]-1-[2-(2H-triazol-4-yl)acetyl]pyrrolidine-2-carboxamide
• SMILES: Cc1cc(C(NC(=O)[C@@H]2C[C@@H](F)CN2C(=O)Cc2cn[nH]n2)c2ccccc2)cc(F)c1C(C)C
• InChI: InChI=1S/C26H29F2N5O2/c1-15(2)24-16(3)9-18(10-21(24)28)25(17-7-5-4-6-8-17)30-26(35)22-11-19(27)14-33(22)23(34)12-20-13-29-32-31-20/h4-10,13,15,19,22,25H,11-12,14H2,1-3H3,(H,30,35)(H,29,31,32)/t19-,22+,25?/m1/s1
• InChIKey: BOTJHSVVKQSPAH-TUCIMNAFSA-N
• XLogP: 3.76
• TPSA: 90.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	481.55
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-fluoro-N-[(3-fluoro-5-methyl-4-propan-2-ylphenyl)-phenylmethyl]-1-[2-(2H-triazol-4-yl)acetyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-4-fluoro-N-[(3-fluoro-5-methyl-4-propan-2-ylphenyl)-phenylmethyl]-1-[2-(2H-triazol-4-yl)acetyl]pyrrolidine-2-carboxamide (CID 165139102) is (2S,4R)-4-fluoro-N-[(3-fluoro-5-methyl-4-propan-2-ylphenyl)-phenylmethyl]-1-[2-(2H-triazol-4-yl)acetyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-4-fluoro-N-[(3-fluoro-5-methyl-4-propan-2-ylphenyl)-phenylmethyl]-1-[2-(2H-triazol-4-yl)acetyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-4-fluoro-N-[(3-fluoro-5-methyl-4-propan-2-ylphenyl)-phenylmethyl]-1-[2-(2H-triazol-4-yl)acetyl]pyrrolidine-2-carboxamide is Cc1cc(C(NC(=O)[C@@H]2C[C@@H](F)CN2C(=O)Cc2cn[nH]n2)c2ccccc2)cc(F)c1C(C)C.

What is the InChIKey of (2S,4R)-4-fluoro-N-[(3-fluoro-5-methyl-4-propan-2-ylphenyl)-phenylmethyl]-1-[2-(2H-triazol-4-yl)acetyl]pyrrolidine-2-carboxamide?

The InChIKey is BOTJHSVVKQSPAH-TUCIMNAFSA-N. The full InChI is InChI=1S/C26H29F2N5O2/c1-15(2)24-16(3)9-18(10-21(24)28)25(17-7-5-4-6-8-17)30-26(35)22-11-19(27)14-33(22)23(34)12-20-13-29-32-31-20/h4-10,13,15,19,22,25H,11-12,14H2,1-3H3,(H,30,35)(H,29,31,32)/t19-,22+,25?/m1/s1.

What are the key properties of (2S,4R)-4-fluoro-N-[(3-fluoro-5-methyl-4-propan-2-ylphenyl)-phenylmethyl]-1-[2-(2H-triazol-4-yl)acetyl]pyrrolidine-2-carboxamide?

(2S,4R)-4-fluoro-N-[(3-fluoro-5-methyl-4-propan-2-ylphenyl)-phenylmethyl]-1-[2-(2H-triazol-4-yl)acetyl]pyrrolidine-2-carboxamide has a molecular weight of 481.55 g/mol, XLogP of 3.76, 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-N-[(3-fluoro-5-methyl-4-propan-2-ylphenyl)-phenylmethyl]-1-[2-(2H-triazol-4-yl)acetyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 165139102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).