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

C30H34F2N4O3 — CID 165139762

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

(2S,4R)-1-[2-(1-ethyl-5-methyl-6-oxo-3-pyridinyl)acetyl]-4-fluoro-N-[(S)-(6-fluoro-5-propan-2-yl-2-pyridinyl)-phenylmethyl]pyrrolidine-2-carboxamide (PubChem CID 165139762) has the molecular formula C30H34F2N4O3 and a molecular weight of 536.62 g/mol. Its IUPAC name is (2S,4R)-1-[2-(1-ethyl-5-methyl-6-oxo-3-pyridinyl)acetyl]-4-fluoro-N-[(S)-(6-fluoro-5-propan-2-yl-2-pyridinyl)-phenylmethyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[2-(1-ethyl-5-methyl-6-oxo-3-pyridinyl)acetyl]-4-fluoro-N-[(S)-(6-fluoro-5-propan-2-yl-2-pyridinyl)-phenylmethyl]pyrrolidine-2-carboxamide
• PubChem CID: 165139762
• Molecular Formula: C30H34F2N4O3
• Molecular Weight: 536.62 g/mol
• Exact Mass: 536.26
• IUPAC Name: (2S,4R)-1-[2-(1-ethyl-5-methyl-6-oxo-3-pyridinyl)acetyl]-4-fluoro-N-[(S)-(6-fluoro-5-propan-2-yl-2-pyridinyl)-phenylmethyl]pyrrolidine-2-carboxamide
• SMILES: CCn1cc(CC(=O)N2C[C@H](F)C[C@H]2C(=O)N[C@@H](c2ccccc2)c2ccc(C(C)C)c(F)n2)cc(C)c1=O
• InChI: InChI=1S/C30H34F2N4O3/c1-5-35-16-20(13-19(4)30(35)39)14-26(37)36-17-22(31)15-25(36)29(38)34-27(21-9-7-6-8-10-21)24-12-11-23(18(2)3)28(32)33-24/h6-13,16,18,22,25,27H,5,14-15,17H2,1-4H3,(H,34,38)/t22-,25+,27+/m1/s1
• InChIKey: KMTJKMBQPLYPOC-PWMMPXSUSA-N
• XLogP: 4.22
• TPSA: 84.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.62
LogP ≤ 5	4.22
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)-1-[2-(1-ethyl-5-methyl-6-oxo-3-pyridinyl)acetyl]-4-fluoro-N-[(S)-(6-fluoro-5-propan-2-yl-2-pyridinyl)-phenylmethyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[2-(1-ethyl-5-methyl-6-oxo-3-pyridinyl)acetyl]-4-fluoro-N-[(S)-(6-fluoro-5-propan-2-yl-2-pyridinyl)-phenylmethyl]pyrrolidine-2-carboxamide (CID 165139762) is (2S,4R)-1-[2-(1-ethyl-5-methyl-6-oxo-3-pyridinyl)acetyl]-4-fluoro-N-[(S)-(6-fluoro-5-propan-2-yl-2-pyridinyl)-phenylmethyl]pyrrolidine-2-carboxamide.

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

The canonical SMILES for (2S,4R)-1-[2-(1-ethyl-5-methyl-6-oxo-3-pyridinyl)acetyl]-4-fluoro-N-[(S)-(6-fluoro-5-propan-2-yl-2-pyridinyl)-phenylmethyl]pyrrolidine-2-carboxamide is CCn1cc(CC(=O)N2C[C@H](F)C[C@H]2C(=O)N[C@@H](c2ccccc2)c2ccc(C(C)C)c(F)n2)cc(C)c1=O.

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

The InChIKey is KMTJKMBQPLYPOC-PWMMPXSUSA-N. The full InChI is InChI=1S/C30H34F2N4O3/c1-5-35-16-20(13-19(4)30(35)39)14-26(37)36-17-22(31)15-25(36)29(38)34-27(21-9-7-6-8-10-21)24-12-11-23(18(2)3)28(32)33-24/h6-13,16,18,22,25,27H,5,14-15,17H2,1-4H3,(H,34,38)/t22-,25+,27+/m1/s1.

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

(2S,4R)-1-[2-(1-ethyl-5-methyl-6-oxo-3-pyridinyl)acetyl]-4-fluoro-N-[(S)-(6-fluoro-5-propan-2-yl-2-pyridinyl)-phenylmethyl]pyrrolidine-2-carboxamide has a molecular weight of 536.62 g/mol, XLogP of 4.22, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[2-(1-ethyl-5-methyl-6-oxo-3-pyridinyl)acetyl]-4-fluoro-N-[(S)-(6-fluoro-5-propan-2-yl-2-pyridinyl)-phenylmethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 165139762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).