(2S,4R)-4-fluoro-N-[(S)-(6-fluoro-5-propan-2-yl-2-pyridinyl)-phenylmethyl]-1-[2-(1,3-oxazol-2-yl)acetyl]pyrrolidine-2-carboxamide

C25H26F2N4O3 — CID 165138979

About (2S,4R)-4-fluoro-N-[(S)-(6-fluoro-5-propan-2-yl-2-pyridinyl)-phenylmethyl]-1-[2-(1,3-oxazol-2-yl)acetyl]pyrrolidine-2-carboxamide

(2S,4R)-4-fluoro-N-[(S)-(6-fluoro-5-propan-2-yl-2-pyridinyl)-phenylmethyl]-1-[2-(1,3-oxazol-2-yl)acetyl]pyrrolidine-2-carboxamide (PubChem CID 165138979) has the molecular formula C25H26F2N4O3 and a molecular weight of 468.50 g/mol. Its IUPAC name is (2S,4R)-4-fluoro-N-[(S)-(6-fluoro-5-propan-2-yl-2-pyridinyl)-phenylmethyl]-1-[2-(1,3-oxazol-2-yl)acetyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-4-fluoro-N-[(S)-(6-fluoro-5-propan-2-yl-2-pyridinyl)-phenylmethyl]-1-[2-(1,3-oxazol-2-yl)acetyl]pyrrolidine-2-carboxamide
• PubChem CID: 165138979
• Molecular Formula: C25H26F2N4O3
• Molecular Weight: 468.50 g/mol
• Exact Mass: 468.20
• IUPAC Name: (2S,4R)-4-fluoro-N-[(S)-(6-fluoro-5-propan-2-yl-2-pyridinyl)-phenylmethyl]-1-[2-(1,3-oxazol-2-yl)acetyl]pyrrolidine-2-carboxamide
• SMILES: CC(C)c1ccc([C@@H](NC(=O)[C@@H]2C[C@@H](F)CN2C(=O)Cc2ncco2)c2ccccc2)nc1F
• InChI: InChI=1S/C25H26F2N4O3/c1-15(2)18-8-9-19(29-24(18)27)23(16-6-4-3-5-7-16)30-25(33)20-12-17(26)14-31(20)22(32)13-21-28-10-11-34-21/h3-11,15,17,20,23H,12-14H2,1-2H3,(H,30,33)/t17-,20+,23+/m1/s1
• InChIKey: PICSGPUGWDZESP-MONBJTKQSA-N
• XLogP: 3.72
• TPSA: 88.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	468.50
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-fluoro-N-[(S)-(6-fluoro-5-propan-2-yl-2-pyridinyl)-phenylmethyl]-1-[2-(1,3-oxazol-2-yl)acetyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-4-fluoro-N-[(S)-(6-fluoro-5-propan-2-yl-2-pyridinyl)-phenylmethyl]-1-[2-(1,3-oxazol-2-yl)acetyl]pyrrolidine-2-carboxamide (CID 165138979) is (2S,4R)-4-fluoro-N-[(S)-(6-fluoro-5-propan-2-yl-2-pyridinyl)-phenylmethyl]-1-[2-(1,3-oxazol-2-yl)acetyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-4-fluoro-N-[(S)-(6-fluoro-5-propan-2-yl-2-pyridinyl)-phenylmethyl]-1-[2-(1,3-oxazol-2-yl)acetyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-4-fluoro-N-[(S)-(6-fluoro-5-propan-2-yl-2-pyridinyl)-phenylmethyl]-1-[2-(1,3-oxazol-2-yl)acetyl]pyrrolidine-2-carboxamide is CC(C)c1ccc([C@@H](NC(=O)[C@@H]2C[C@@H](F)CN2C(=O)Cc2ncco2)c2ccccc2)nc1F.

What is the InChIKey of (2S,4R)-4-fluoro-N-[(S)-(6-fluoro-5-propan-2-yl-2-pyridinyl)-phenylmethyl]-1-[2-(1,3-oxazol-2-yl)acetyl]pyrrolidine-2-carboxamide?

The InChIKey is PICSGPUGWDZESP-MONBJTKQSA-N. The full InChI is InChI=1S/C25H26F2N4O3/c1-15(2)18-8-9-19(29-24(18)27)23(16-6-4-3-5-7-16)30-25(33)20-12-17(26)14-31(20)22(32)13-21-28-10-11-34-21/h3-11,15,17,20,23H,12-14H2,1-2H3,(H,30,33)/t17-,20+,23+/m1/s1.

What are the key properties of (2S,4R)-4-fluoro-N-[(S)-(6-fluoro-5-propan-2-yl-2-pyridinyl)-phenylmethyl]-1-[2-(1,3-oxazol-2-yl)acetyl]pyrrolidine-2-carboxamide?

(2S,4R)-4-fluoro-N-[(S)-(6-fluoro-5-propan-2-yl-2-pyridinyl)-phenylmethyl]-1-[2-(1,3-oxazol-2-yl)acetyl]pyrrolidine-2-carboxamide has a molecular weight of 468.50 g/mol, XLogP of 3.72, 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)-(6-fluoro-5-propan-2-yl-2-pyridinyl)-phenylmethyl]-1-[2-(1,3-oxazol-2-yl)acetyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 165138979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).