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

C29H32FN5O4 — CID 165140787

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

(2S)-N-[(S)-(5-cyclopropyl-6-fluoro-2-pyridinyl)-phenylmethyl]-1-[2-(3-ethyl-5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]pyrrolidine-2-carboxamide (PubChem CID 165140787) has the molecular formula C29H32FN5O4 and a molecular weight of 533.60 g/mol. Its IUPAC name is (2S)-N-[(S)-(5-cyclopropyl-6-fluoro-2-pyridinyl)-phenylmethyl]-1-[2-(3-ethyl-5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-[(S)-(5-cyclopropyl-6-fluoro-2-pyridinyl)-phenylmethyl]-1-[2-(3-ethyl-5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]pyrrolidine-2-carboxamide
• PubChem CID: 165140787
• Molecular Formula: C29H32FN5O4
• Molecular Weight: 533.60 g/mol
• Exact Mass: 533.24
• IUPAC Name: (2S)-N-[(S)-(5-cyclopropyl-6-fluoro-2-pyridinyl)-phenylmethyl]-1-[2-(3-ethyl-5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]pyrrolidine-2-carboxamide
• SMILES: CCn1c(=O)c(C)cn(CC(=O)N2CCC[C@H]2C(=O)N[C@@H](c2ccccc2)c2ccc(C3CC3)c(F)n2)c1=O
• InChI: InChI=1S/C29H32FN5O4/c1-3-34-28(38)18(2)16-33(29(34)39)17-24(36)35-15-7-10-23(35)27(37)32-25(20-8-5-4-6-9-20)22-14-13-21(19-11-12-19)26(30)31-22/h4-6,8-9,13-14,16,19,23,25H,3,7,10-12,15,17H2,1-2H3,(H,32,37)/t23-,25-/m0/s1
• InChIKey: PGOASGVYKNQJGL-ZCYQVOJMSA-N
• XLogP: 2.65
• TPSA: 106.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.60
LogP ≤ 5	2.65
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)-N-[(S)-(5-cyclopropyl-6-fluoro-2-pyridinyl)-phenylmethyl]-1-[2-(3-ethyl-5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-N-[(S)-(5-cyclopropyl-6-fluoro-2-pyridinyl)-phenylmethyl]-1-[2-(3-ethyl-5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]pyrrolidine-2-carboxamide (CID 165140787) is (2S)-N-[(S)-(5-cyclopropyl-6-fluoro-2-pyridinyl)-phenylmethyl]-1-[2-(3-ethyl-5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]pyrrolidine-2-carboxamide.

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

The canonical SMILES for (2S)-N-[(S)-(5-cyclopropyl-6-fluoro-2-pyridinyl)-phenylmethyl]-1-[2-(3-ethyl-5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]pyrrolidine-2-carboxamide is CCn1c(=O)c(C)cn(CC(=O)N2CCC[C@H]2C(=O)N[C@@H](c2ccccc2)c2ccc(C3CC3)c(F)n2)c1=O.

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

The InChIKey is PGOASGVYKNQJGL-ZCYQVOJMSA-N. The full InChI is InChI=1S/C29H32FN5O4/c1-3-34-28(38)18(2)16-33(29(34)39)17-24(36)35-15-7-10-23(35)27(37)32-25(20-8-5-4-6-9-20)22-14-13-21(19-11-12-19)26(30)31-22/h4-6,8-9,13-14,16,19,23,25H,3,7,10-12,15,17H2,1-2H3,(H,32,37)/t23-,25-/m0/s1.

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

(2S)-N-[(S)-(5-cyclopropyl-6-fluoro-2-pyridinyl)-phenylmethyl]-1-[2-(3-ethyl-5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]pyrrolidine-2-carboxamide has a molecular weight of 533.60 g/mol, XLogP of 2.65, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(S)-(5-cyclopropyl-6-fluoro-2-pyridinyl)-phenylmethyl]-1-[2-(3-ethyl-5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 165140787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).