(2S,4R)-N-[(S)-(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]-4-fluoro-1-[2-(5-methyltetrazol-2-yl)acetyl]pyrrolidine-2-carboxamide

C25H26F2N6O2 — CID 165139112

About (2S,4R)-N-[(S)-(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]-4-fluoro-1-[2-(5-methyltetrazol-2-yl)acetyl]pyrrolidine-2-carboxamide

(2S,4R)-N-[(S)-(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]-4-fluoro-1-[2-(5-methyltetrazol-2-yl)acetyl]pyrrolidine-2-carboxamide (PubChem CID 165139112) has the molecular formula C25H26F2N6O2 and a molecular weight of 480.52 g/mol. Its IUPAC name is (2S,4R)-N-[(S)-(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]-4-fluoro-1-[2-(5-methyltetrazol-2-yl)acetyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-N-[(S)-(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]-4-fluoro-1-[2-(5-methyltetrazol-2-yl)acetyl]pyrrolidine-2-carboxamide
• PubChem CID: 165139112
• Molecular Formula: C25H26F2N6O2
• Molecular Weight: 480.52 g/mol
• Exact Mass: 480.21
• IUPAC Name: (2S,4R)-N-[(S)-(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]-4-fluoro-1-[2-(5-methyltetrazol-2-yl)acetyl]pyrrolidine-2-carboxamide
• SMILES: Cc1nnn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)N[C@@H](c2ccccc2)c2ccc(C3CC3)c(F)c2)n1
• InChI: InChI=1S/C25H26F2N6O2/c1-15-29-31-33(30-15)14-23(34)32-13-19(26)12-22(32)25(35)28-24(17-5-3-2-4-6-17)18-9-10-20(16-7-8-16)21(27)11-18/h2-6,9-11,16,19,22,24H,7-8,12-14H2,1H3,(H,28,35)/t19-,22+,24+/m1/s1
• InChIKey: CVXBTJCROTYKFL-UCFCWBNQSA-N
• XLogP: 2.84
• TPSA: 93.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	480.52
LogP ≤ 5	2.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-[(S)-(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]-4-fluoro-1-[2-(5-methyltetrazol-2-yl)acetyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-N-[(S)-(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]-4-fluoro-1-[2-(5-methyltetrazol-2-yl)acetyl]pyrrolidine-2-carboxamide (CID 165139112) is (2S,4R)-N-[(S)-(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]-4-fluoro-1-[2-(5-methyltetrazol-2-yl)acetyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-N-[(S)-(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]-4-fluoro-1-[2-(5-methyltetrazol-2-yl)acetyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-N-[(S)-(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]-4-fluoro-1-[2-(5-methyltetrazol-2-yl)acetyl]pyrrolidine-2-carboxamide is Cc1nnn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)N[C@@H](c2ccccc2)c2ccc(C3CC3)c(F)c2)n1.

What is the InChIKey of (2S,4R)-N-[(S)-(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]-4-fluoro-1-[2-(5-methyltetrazol-2-yl)acetyl]pyrrolidine-2-carboxamide?

The InChIKey is CVXBTJCROTYKFL-UCFCWBNQSA-N. The full InChI is InChI=1S/C25H26F2N6O2/c1-15-29-31-33(30-15)14-23(34)32-13-19(26)12-22(32)25(35)28-24(17-5-3-2-4-6-17)18-9-10-20(16-7-8-16)21(27)11-18/h2-6,9-11,16,19,22,24H,7-8,12-14H2,1H3,(H,28,35)/t19-,22+,24+/m1/s1.

What are the key properties of (2S,4R)-N-[(S)-(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]-4-fluoro-1-[2-(5-methyltetrazol-2-yl)acetyl]pyrrolidine-2-carboxamide?

(2S,4R)-N-[(S)-(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]-4-fluoro-1-[2-(5-methyltetrazol-2-yl)acetyl]pyrrolidine-2-carboxamide has a molecular weight of 480.52 g/mol, XLogP of 2.84, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-N-[(S)-(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]-4-fluoro-1-[2-(5-methyltetrazol-2-yl)acetyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 165139112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).