1-[3-[[6-[(6-chloro-3-pyridinyl)methylamino]-2-fluoro-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]propan-2-one

C22H19ClFN5O — CID 58259132

About 1-[3-[[6-[(6-chloro-3-pyridinyl)methylamino]-2-fluoro-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]propan-2-one

1-[3-[[6-[(6-chloro-3-pyridinyl)methylamino]-2-fluoro-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]propan-2-one (PubChem CID 58259132) has the molecular formula C22H19ClFN5O and a molecular weight of 423.88 g/mol. Its IUPAC name is 1-[3-[[6-[(6-chloro-3-pyridinyl)methylamino]-2-fluoro-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]propan-2-one.

Molecular Properties

• Compound Name: 1-[3-[[6-[(6-chloro-3-pyridinyl)methylamino]-2-fluoro-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]propan-2-one
• PubChem CID: 58259132
• Molecular Formula: C22H19ClFN5O
• Molecular Weight: 423.88 g/mol
• Exact Mass: 423.13
• IUPAC Name: 1-[3-[[6-[(6-chloro-3-pyridinyl)methylamino]-2-fluoro-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]propan-2-one
• SMILES: CC(=O)Cc1cnc2[nH]cc(Cc3ccc(NCc4ccc(Cl)nc4)nc3F)c2c1
• InChI: InChI=1S/C22H19ClFN5O/c1-13(30)6-15-7-18-17(12-28-22(18)27-11-15)8-16-3-5-20(29-21(16)24)26-10-14-2-4-19(23)25-9-14/h2-5,7,9,11-12H,6,8,10H2,1H3,(H,26,29)(H,27,28)
• InChIKey: XWGYMFIYUCBQSM-UHFFFAOYSA-N
• XLogP: 4.48
• TPSA: 83.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	423.88
LogP ≤ 5	4.48
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 1-[3-[[6-[(6-chloro-3-pyridinyl)methylamino]-2-fluoro-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]propan-2-one?

The IUPAC name of 1-[3-[[6-[(6-chloro-3-pyridinyl)methylamino]-2-fluoro-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]propan-2-one (CID 58259132) is 1-[3-[[6-[(6-chloro-3-pyridinyl)methylamino]-2-fluoro-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]propan-2-one.

What is the SMILES notation for 1-[3-[[6-[(6-chloro-3-pyridinyl)methylamino]-2-fluoro-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]propan-2-one?

The canonical SMILES for 1-[3-[[6-[(6-chloro-3-pyridinyl)methylamino]-2-fluoro-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]propan-2-one is CC(=O)Cc1cnc2[nH]cc(Cc3ccc(NCc4ccc(Cl)nc4)nc3F)c2c1.

What is the InChIKey of 1-[3-[[6-[(6-chloro-3-pyridinyl)methylamino]-2-fluoro-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]propan-2-one?

The InChIKey is XWGYMFIYUCBQSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClFN5O/c1-13(30)6-15-7-18-17(12-28-22(18)27-11-15)8-16-3-5-20(29-21(16)24)26-10-14-2-4-19(23)25-9-14/h2-5,7,9,11-12H,6,8,10H2,1H3,(H,26,29)(H,27,28).

What are the key properties of 1-[3-[[6-[(6-chloro-3-pyridinyl)methylamino]-2-fluoro-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]propan-2-one?

1-[3-[[6-[(6-chloro-3-pyridinyl)methylamino]-2-fluoro-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]propan-2-one has a molecular weight of 423.88 g/mol, XLogP of 4.48, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[[6-[(6-chloro-3-pyridinyl)methylamino]-2-fluoro-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]propan-2-one is sourced from PubChem (CID 58259132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).