(2S)-N-[3-fluoro-4-[5-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]-2-pyridinyl]benzoyl]pyrrolidine-2-carboxamide

C27H34F2N4O3 — CID 90017268

About (2S)-N-[3-fluoro-4-[5-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]-2-pyridinyl]benzoyl]pyrrolidine-2-carboxamide

(2S)-N-[3-fluoro-4-[5-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]-2-pyridinyl]benzoyl]pyrrolidine-2-carboxamide (PubChem CID 90017268) has the molecular formula C27H34F2N4O3 and a molecular weight of 500.59 g/mol. Its IUPAC name is (2S)-N-[3-fluoro-4-[5-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]-2-pyridinyl]benzoyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-[3-fluoro-4-[5-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]-2-pyridinyl]benzoyl]pyrrolidine-2-carboxamide
• PubChem CID: 90017268
• Molecular Formula: C27H34F2N4O3
• Molecular Weight: 500.59 g/mol
• Exact Mass: 500.26
• IUPAC Name: (2S)-N-[3-fluoro-4-[5-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]-2-pyridinyl]benzoyl]pyrrolidine-2-carboxamide
• SMILES: CC(C)(F)CN1CCC(COc2ccc(-c3ccc(C(=O)NC(=O)[C@@H]4CCCN4)cc3F)nc2)CC1
• InChI: InChI=1S/C27H34F2N4O3/c1-27(2,29)17-33-12-9-18(10-13-33)16-36-20-6-8-23(31-15-20)21-7-5-19(14-22(21)28)25(34)32-26(35)24-4-3-11-30-24/h5-8,14-15,18,24,30H,3-4,9-13,16-17H2,1-2H3,(H,32,34,35)/t24-/m0/s1
• InChIKey: KAPNMYUMSIFPGN-DEOSSOPVSA-N
• XLogP: 3.73
• TPSA: 83.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.59
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[3-fluoro-4-[5-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]-2-pyridinyl]benzoyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-N-[3-fluoro-4-[5-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]-2-pyridinyl]benzoyl]pyrrolidine-2-carboxamide (CID 90017268) is (2S)-N-[3-fluoro-4-[5-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]-2-pyridinyl]benzoyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-N-[3-fluoro-4-[5-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]-2-pyridinyl]benzoyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-N-[3-fluoro-4-[5-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]-2-pyridinyl]benzoyl]pyrrolidine-2-carboxamide is CC(C)(F)CN1CCC(COc2ccc(-c3ccc(C(=O)NC(=O)[C@@H]4CCCN4)cc3F)nc2)CC1.

What is the InChIKey of (2S)-N-[3-fluoro-4-[5-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]-2-pyridinyl]benzoyl]pyrrolidine-2-carboxamide?

The InChIKey is KAPNMYUMSIFPGN-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H34F2N4O3/c1-27(2,29)17-33-12-9-18(10-13-33)16-36-20-6-8-23(31-15-20)21-7-5-19(14-22(21)28)25(34)32-26(35)24-4-3-11-30-24/h5-8,14-15,18,24,30H,3-4,9-13,16-17H2,1-2H3,(H,32,34,35)/t24-/m0/s1.

What are the key properties of (2S)-N-[3-fluoro-4-[5-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]-2-pyridinyl]benzoyl]pyrrolidine-2-carboxamide?

(2S)-N-[3-fluoro-4-[5-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]-2-pyridinyl]benzoyl]pyrrolidine-2-carboxamide has a molecular weight of 500.59 g/mol, XLogP of 3.73, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[3-fluoro-4-[5-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]-2-pyridinyl]benzoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 90017268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).