N-[4-[6-chloro-3-(5-fluoro-2-pyridinyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]-2-pyridinyl]-2-(2-morpholin-4-ylethylamino)acetamide

C25H25ClFN7O2 — CID 121411975

About N-[4-[6-chloro-3-(5-fluoro-2-pyridinyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]-2-pyridinyl]-2-(2-morpholin-4-ylethylamino)acetamide

N-[4-[6-chloro-3-(5-fluoro-2-pyridinyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]-2-pyridinyl]-2-(2-morpholin-4-ylethylamino)acetamide (PubChem CID 121411975) has the molecular formula C25H25ClFN7O2 and a molecular weight of 509.97 g/mol. Its IUPAC name is N-[4-[6-chloro-3-(5-fluoro-2-pyridinyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]-2-pyridinyl]-2-(2-morpholin-4-ylethylamino)acetamide.

Molecular Properties

• Compound Name: N-[4-[6-chloro-3-(5-fluoro-2-pyridinyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]-2-pyridinyl]-2-(2-morpholin-4-ylethylamino)acetamide
• PubChem CID: 121411975
• Molecular Formula: C25H25ClFN7O2
• Molecular Weight: 509.97 g/mol
• Exact Mass: 509.17
• IUPAC Name: N-[4-[6-chloro-3-(5-fluoro-2-pyridinyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]-2-pyridinyl]-2-(2-morpholin-4-ylethylamino)acetamide
• SMILES: O=C(CNCCN1CCOCC1)Nc1cc(-c2[nH]c3cc(Cl)cnc3c2-c2ccc(F)cn2)ccn1
• InChI: InChI=1S/C25H25ClFN7O2/c26-17-12-20-25(31-13-17)23(19-2-1-18(27)14-30-19)24(32-20)16-3-4-29-21(11-16)33-22(35)15-28-5-6-34-7-9-36-10-8-34/h1-4,11-14,28,32H,5-10,15H2,(H,29,33,35)
• InChIKey: OEKFIMYPVIMNRX-UHFFFAOYSA-N
• XLogP: 3.34
• TPSA: 108.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.97
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[6-chloro-3-(5-fluoro-2-pyridinyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]-2-pyridinyl]-2-(2-morpholin-4-ylethylamino)acetamide?

The IUPAC name of N-[4-[6-chloro-3-(5-fluoro-2-pyridinyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]-2-pyridinyl]-2-(2-morpholin-4-ylethylamino)acetamide (CID 121411975) is N-[4-[6-chloro-3-(5-fluoro-2-pyridinyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]-2-pyridinyl]-2-(2-morpholin-4-ylethylamino)acetamide.

What is the SMILES notation for N-[4-[6-chloro-3-(5-fluoro-2-pyridinyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]-2-pyridinyl]-2-(2-morpholin-4-ylethylamino)acetamide?

The canonical SMILES for N-[4-[6-chloro-3-(5-fluoro-2-pyridinyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]-2-pyridinyl]-2-(2-morpholin-4-ylethylamino)acetamide is O=C(CNCCN1CCOCC1)Nc1cc(-c2[nH]c3cc(Cl)cnc3c2-c2ccc(F)cn2)ccn1.

What is the InChIKey of N-[4-[6-chloro-3-(5-fluoro-2-pyridinyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]-2-pyridinyl]-2-(2-morpholin-4-ylethylamino)acetamide?

The InChIKey is OEKFIMYPVIMNRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClFN7O2/c26-17-12-20-25(31-13-17)23(19-2-1-18(27)14-30-19)24(32-20)16-3-4-29-21(11-16)33-22(35)15-28-5-6-34-7-9-36-10-8-34/h1-4,11-14,28,32H,5-10,15H2,(H,29,33,35).

What are the key properties of N-[4-[6-chloro-3-(5-fluoro-2-pyridinyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]-2-pyridinyl]-2-(2-morpholin-4-ylethylamino)acetamide?

N-[4-[6-chloro-3-(5-fluoro-2-pyridinyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]-2-pyridinyl]-2-(2-morpholin-4-ylethylamino)acetamide has a molecular weight of 509.97 g/mol, XLogP of 3.34, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[6-chloro-3-(5-fluoro-2-pyridinyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]-2-pyridinyl]-2-(2-morpholin-4-ylethylamino)acetamide is sourced from PubChem (CID 121411975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).