(2R)-4,4-difluoro-N-[4-[5-fluoro-7-[(2R)-oxolan-2-yl]-3-pyridin-2-yl-1H-pyrrolo[3,2-b]pyridin-2-yl]-2-pyridinyl]-2-(4-fluorophenyl)butanamide

C31H25F4N5O2 — CID 162687333

About (2R)-4,4-difluoro-N-[4-[5-fluoro-7-[(2R)-oxolan-2-yl]-3-pyridin-2-yl-1H-pyrrolo[3,2-b]pyridin-2-yl]-2-pyridinyl]-2-(4-fluorophenyl)butanamide

(2R)-4,4-difluoro-N-[4-[5-fluoro-7-[(2R)-oxolan-2-yl]-3-pyridin-2-yl-1H-pyrrolo[3,2-b]pyridin-2-yl]-2-pyridinyl]-2-(4-fluorophenyl)butanamide (PubChem CID 162687333) has the molecular formula C31H25F4N5O2 and a molecular weight of 575.57 g/mol. Its IUPAC name is (2R)-4,4-difluoro-N-[4-[5-fluoro-7-[(2R)-oxolan-2-yl]-3-pyridin-2-yl-1H-pyrrolo[3,2-b]pyridin-2-yl]-2-pyridinyl]-2-(4-fluorophenyl)butanamide.

Molecular Properties

• Compound Name: (2R)-4,4-difluoro-N-[4-[5-fluoro-7-[(2R)-oxolan-2-yl]-3-pyridin-2-yl-1H-pyrrolo[3,2-b]pyridin-2-yl]-2-pyridinyl]-2-(4-fluorophenyl)butanamide
• PubChem CID: 162687333
• Molecular Formula: C31H25F4N5O2
• Molecular Weight: 575.57 g/mol
• Exact Mass: 575.19
• IUPAC Name: (2R)-4,4-difluoro-N-[4-[5-fluoro-7-[(2R)-oxolan-2-yl]-3-pyridin-2-yl-1H-pyrrolo[3,2-b]pyridin-2-yl]-2-pyridinyl]-2-(4-fluorophenyl)butanamide
• SMILES: O=C(Nc1cc(-c2[nH]c3c([C@H]4CCCO4)cc(F)nc3c2-c2ccccn2)ccn1)[C@H](CC(F)F)c1ccc(F)cc1
• InChI: InChI=1S/C31H25F4N5O2/c32-19-8-6-17(7-9-19)20(15-24(33)34)31(41)39-26-14-18(10-12-37-26)28-27(22-4-1-2-11-36-22)30-29(40-28)21(16-25(35)38-30)23-5-3-13-42-23/h1-2,4,6-12,14,16,20,23-24,40H,3,5,13,15H2,(H,37,39,41)/t20-,23-/m1/s1
• InChIKey: OJEUZQXEHPDPSS-NFBKMPQASA-N
• XLogP: 7.19
• TPSA: 92.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.57
LogP ≤ 5	7.19
H-Bond Donors ≤ 5	2
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 (2R)-4,4-difluoro-N-[4-[5-fluoro-7-[(2R)-oxolan-2-yl]-3-pyridin-2-yl-1H-pyrrolo[3,2-b]pyridin-2-yl]-2-pyridinyl]-2-(4-fluorophenyl)butanamide?

The IUPAC name of (2R)-4,4-difluoro-N-[4-[5-fluoro-7-[(2R)-oxolan-2-yl]-3-pyridin-2-yl-1H-pyrrolo[3,2-b]pyridin-2-yl]-2-pyridinyl]-2-(4-fluorophenyl)butanamide (CID 162687333) is (2R)-4,4-difluoro-N-[4-[5-fluoro-7-[(2R)-oxolan-2-yl]-3-pyridin-2-yl-1H-pyrrolo[3,2-b]pyridin-2-yl]-2-pyridinyl]-2-(4-fluorophenyl)butanamide.

What is the SMILES notation for (2R)-4,4-difluoro-N-[4-[5-fluoro-7-[(2R)-oxolan-2-yl]-3-pyridin-2-yl-1H-pyrrolo[3,2-b]pyridin-2-yl]-2-pyridinyl]-2-(4-fluorophenyl)butanamide?

The canonical SMILES for (2R)-4,4-difluoro-N-[4-[5-fluoro-7-[(2R)-oxolan-2-yl]-3-pyridin-2-yl-1H-pyrrolo[3,2-b]pyridin-2-yl]-2-pyridinyl]-2-(4-fluorophenyl)butanamide is O=C(Nc1cc(-c2[nH]c3c([C@H]4CCCO4)cc(F)nc3c2-c2ccccn2)ccn1)[C@H](CC(F)F)c1ccc(F)cc1.

What is the InChIKey of (2R)-4,4-difluoro-N-[4-[5-fluoro-7-[(2R)-oxolan-2-yl]-3-pyridin-2-yl-1H-pyrrolo[3,2-b]pyridin-2-yl]-2-pyridinyl]-2-(4-fluorophenyl)butanamide?

The InChIKey is OJEUZQXEHPDPSS-NFBKMPQASA-N. The full InChI is InChI=1S/C31H25F4N5O2/c32-19-8-6-17(7-9-19)20(15-24(33)34)31(41)39-26-14-18(10-12-37-26)28-27(22-4-1-2-11-36-22)30-29(40-28)21(16-25(35)38-30)23-5-3-13-42-23/h1-2,4,6-12,14,16,20,23-24,40H,3,5,13,15H2,(H,37,39,41)/t20-,23-/m1/s1.

What are the key properties of (2R)-4,4-difluoro-N-[4-[5-fluoro-7-[(2R)-oxolan-2-yl]-3-pyridin-2-yl-1H-pyrrolo[3,2-b]pyridin-2-yl]-2-pyridinyl]-2-(4-fluorophenyl)butanamide?

(2R)-4,4-difluoro-N-[4-[5-fluoro-7-[(2R)-oxolan-2-yl]-3-pyridin-2-yl-1H-pyrrolo[3,2-b]pyridin-2-yl]-2-pyridinyl]-2-(4-fluorophenyl)butanamide has a molecular weight of 575.57 g/mol, XLogP of 7.19, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-4,4-difluoro-N-[4-[5-fluoro-7-[(2R)-oxolan-2-yl]-3-pyridin-2-yl-1H-pyrrolo[3,2-b]pyridin-2-yl]-2-pyridinyl]-2-(4-fluorophenyl)butanamide is sourced from PubChem (CID 162687333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).