(2S,4R)-N-[(S)-[5-(3,3-difluorocyclobutyl)-6-fluoro-2-pyridinyl]-phenylmethyl]-1-[2-(3-ethyl-2,4-dioxopyrimidin-1-yl)acetyl]-4-fluoropyrrolidine-2-carboxamide

C29H29F4N5O4 — CID 165139304

About (2S,4R)-N-[(S)-[5-(3,3-difluorocyclobutyl)-6-fluoro-2-pyridinyl]-phenylmethyl]-1-[2-(3-ethyl-2,4-dioxopyrimidin-1-yl)acetyl]-4-fluoropyrrolidine-2-carboxamide

(2S,4R)-N-[(S)-[5-(3,3-difluorocyclobutyl)-6-fluoro-2-pyridinyl]-phenylmethyl]-1-[2-(3-ethyl-2,4-dioxopyrimidin-1-yl)acetyl]-4-fluoropyrrolidine-2-carboxamide (PubChem CID 165139304) has the molecular formula C29H29F4N5O4 and a molecular weight of 587.57 g/mol. Its IUPAC name is (2S,4R)-N-[(S)-[5-(3,3-difluorocyclobutyl)-6-fluoro-2-pyridinyl]-phenylmethyl]-1-[2-(3-ethyl-2,4-dioxopyrimidin-1-yl)acetyl]-4-fluoropyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-N-[(S)-[5-(3,3-difluorocyclobutyl)-6-fluoro-2-pyridinyl]-phenylmethyl]-1-[2-(3-ethyl-2,4-dioxopyrimidin-1-yl)acetyl]-4-fluoropyrrolidine-2-carboxamide
• PubChem CID: 165139304
• Molecular Formula: C29H29F4N5O4
• Molecular Weight: 587.57 g/mol
• Exact Mass: 587.22
• IUPAC Name: (2S,4R)-N-[(S)-[5-(3,3-difluorocyclobutyl)-6-fluoro-2-pyridinyl]-phenylmethyl]-1-[2-(3-ethyl-2,4-dioxopyrimidin-1-yl)acetyl]-4-fluoropyrrolidine-2-carboxamide
• SMILES: CCn1c(=O)ccn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)N[C@@H](c2ccccc2)c2ccc(C3CC(F)(F)C3)c(F)n2)c1=O
• InChI: InChI=1S/C29H29F4N5O4/c1-2-37-23(39)10-11-36(28(37)42)16-24(40)38-15-19(30)12-22(38)27(41)35-25(17-6-4-3-5-7-17)21-9-8-20(26(31)34-21)18-13-29(32,33)14-18/h3-11,18-19,22,25H,2,12-16H2,1H3,(H,35,41)/t19-,22+,25+/m1/s1
• InChIKey: IMJIZDNFMQGNDO-WPWBMXPQSA-N
• XLogP: 2.92
• TPSA: 106.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.57
LogP ≤ 5	2.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2S,4R)-N-[(S)-[5-(3,3-difluorocyclobutyl)-6-fluoro-2-pyridinyl]-phenylmethyl]-1-[2-(3-ethyl-2,4-dioxopyrimidin-1-yl)acetyl]-4-fluoropyrrolidine-2-carboxamide (CID 165139304) is (2S,4R)-N-[(S)-[5-(3,3-difluorocyclobutyl)-6-fluoro-2-pyridinyl]-phenylmethyl]-1-[2-(3-ethyl-2,4-dioxopyrimidin-1-yl)acetyl]-4-fluoropyrrolidine-2-carboxamide.

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

The canonical SMILES for (2S,4R)-N-[(S)-[5-(3,3-difluorocyclobutyl)-6-fluoro-2-pyridinyl]-phenylmethyl]-1-[2-(3-ethyl-2,4-dioxopyrimidin-1-yl)acetyl]-4-fluoropyrrolidine-2-carboxamide is CCn1c(=O)ccn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)N[C@@H](c2ccccc2)c2ccc(C3CC(F)(F)C3)c(F)n2)c1=O.

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

The InChIKey is IMJIZDNFMQGNDO-WPWBMXPQSA-N. The full InChI is InChI=1S/C29H29F4N5O4/c1-2-37-23(39)10-11-36(28(37)42)16-24(40)38-15-19(30)12-22(38)27(41)35-25(17-6-4-3-5-7-17)21-9-8-20(26(31)34-21)18-13-29(32,33)14-18/h3-11,18-19,22,25H,2,12-16H2,1H3,(H,35,41)/t19-,22+,25+/m1/s1.

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

(2S,4R)-N-[(S)-[5-(3,3-difluorocyclobutyl)-6-fluoro-2-pyridinyl]-phenylmethyl]-1-[2-(3-ethyl-2,4-dioxopyrimidin-1-yl)acetyl]-4-fluoropyrrolidine-2-carboxamide has a molecular weight of 587.57 g/mol, XLogP of 2.92, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-N-[(S)-[5-(3,3-difluorocyclobutyl)-6-fluoro-2-pyridinyl]-phenylmethyl]-1-[2-(3-ethyl-2,4-dioxopyrimidin-1-yl)acetyl]-4-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 165139304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).