[6-[(3,3-difluorocyclobutyl)methyl]-2-fluoro-3-pyridinyl]-[4-(propylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone

C20H20F3N5O — CID 58485810

About [6-[(3,3-difluorocyclobutyl)methyl]-2-fluoro-3-pyridinyl]-[4-(propylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone

[6-[(3,3-difluorocyclobutyl)methyl]-2-fluoro-3-pyridinyl]-[4-(propylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone (PubChem CID 58485810) has the molecular formula C20H20F3N5O and a molecular weight of 403.41 g/mol. Its IUPAC name is [6-[(3,3-difluorocyclobutyl)methyl]-2-fluoro-3-pyridinyl]-[4-(propylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone.

Molecular Properties

• Compound Name: [6-[(3,3-difluorocyclobutyl)methyl]-2-fluoro-3-pyridinyl]-[4-(propylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone
• PubChem CID: 58485810
• Molecular Formula: C20H20F3N5O
• Molecular Weight: 403.41 g/mol
• Exact Mass: 403.16
• IUPAC Name: [6-[(3,3-difluorocyclobutyl)methyl]-2-fluoro-3-pyridinyl]-[4-(propylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone
• SMILES: CCCNc1ncnc2[nH]cc(C(=O)c3ccc(CC4CC(F)(F)C4)nc3F)c12
• InChI: InChI=1S/C20H20F3N5O/c1-2-5-24-18-15-14(9-25-19(15)27-10-26-18)16(29)13-4-3-12(28-17(13)21)6-11-7-20(22,23)8-11/h3-4,9-11H,2,5-8H2,1H3,(H2,24,25,26,27)
• InChIKey: SVKNFEPVRRJKOH-UHFFFAOYSA-N
• XLogP: 4.13
• TPSA: 83.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	403.41
LogP ≤ 5	4.13
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 [6-[(3,3-difluorocyclobutyl)methyl]-2-fluoro-3-pyridinyl]-[4-(propylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone?

The IUPAC name of [6-[(3,3-difluorocyclobutyl)methyl]-2-fluoro-3-pyridinyl]-[4-(propylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone (CID 58485810) is [6-[(3,3-difluorocyclobutyl)methyl]-2-fluoro-3-pyridinyl]-[4-(propylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone.

What is the SMILES notation for [6-[(3,3-difluorocyclobutyl)methyl]-2-fluoro-3-pyridinyl]-[4-(propylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone?

The canonical SMILES for [6-[(3,3-difluorocyclobutyl)methyl]-2-fluoro-3-pyridinyl]-[4-(propylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone is CCCNc1ncnc2[nH]cc(C(=O)c3ccc(CC4CC(F)(F)C4)nc3F)c12.

What is the InChIKey of [6-[(3,3-difluorocyclobutyl)methyl]-2-fluoro-3-pyridinyl]-[4-(propylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone?

The InChIKey is SVKNFEPVRRJKOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N5O/c1-2-5-24-18-15-14(9-25-19(15)27-10-26-18)16(29)13-4-3-12(28-17(13)21)6-11-7-20(22,23)8-11/h3-4,9-11H,2,5-8H2,1H3,(H2,24,25,26,27).

What are the key properties of [6-[(3,3-difluorocyclobutyl)methyl]-2-fluoro-3-pyridinyl]-[4-(propylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone?

[6-[(3,3-difluorocyclobutyl)methyl]-2-fluoro-3-pyridinyl]-[4-(propylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone has a molecular weight of 403.41 g/mol, XLogP of 4.13, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[(3,3-difluorocyclobutyl)methyl]-2-fluoro-3-pyridinyl]-[4-(propylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone is sourced from PubChem (CID 58485810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).