[6-[(4,4-difluorocyclohexyl)methyl]-2-fluoro-3-pyridinyl]-[4-[(1,1-dioxothian-3-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone

C24H26F3N5O3S — CID 58485840

About [6-[(4,4-difluorocyclohexyl)methyl]-2-fluoro-3-pyridinyl]-[4-[(1,1-dioxothian-3-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone

[6-[(4,4-difluorocyclohexyl)methyl]-2-fluoro-3-pyridinyl]-[4-[(1,1-dioxothian-3-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone (PubChem CID 58485840) has the molecular formula C24H26F3N5O3S and a molecular weight of 521.57 g/mol. Its IUPAC name is [6-[(4,4-difluorocyclohexyl)methyl]-2-fluoro-3-pyridinyl]-[4-[(1,1-dioxothian-3-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone.

Molecular Properties

• Compound Name: [6-[(4,4-difluorocyclohexyl)methyl]-2-fluoro-3-pyridinyl]-[4-[(1,1-dioxothian-3-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone
• PubChem CID: 58485840
• Molecular Formula: C24H26F3N5O3S
• Molecular Weight: 521.57 g/mol
• Exact Mass: 521.17
• IUPAC Name: [6-[(4,4-difluorocyclohexyl)methyl]-2-fluoro-3-pyridinyl]-[4-[(1,1-dioxothian-3-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone
• SMILES: O=C(c1ccc(CC2CCC(F)(F)CC2)nc1F)c1c[nH]c2ncnc(NC3CCCS(=O)(=O)C3)c12
• InChI: InChI=1S/C24H26F3N5O3S/c25-21-17(4-3-15(31-21)10-14-5-7-24(26,27)8-6-14)20(33)18-11-28-22-19(18)23(30-13-29-22)32-16-2-1-9-36(34,35)12-16/h3-4,11,13-14,16H,1-2,5-10,12H2,(H2,28,29,30,32)
• InChIKey: OQPJOMUDIZWQIB-UHFFFAOYSA-N
• XLogP: 4.08
• TPSA: 117.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.57
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [6-[(4,4-difluorocyclohexyl)methyl]-2-fluoro-3-pyridinyl]-[4-[(1,1-dioxothian-3-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone?

The IUPAC name of [6-[(4,4-difluorocyclohexyl)methyl]-2-fluoro-3-pyridinyl]-[4-[(1,1-dioxothian-3-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone (CID 58485840) is [6-[(4,4-difluorocyclohexyl)methyl]-2-fluoro-3-pyridinyl]-[4-[(1,1-dioxothian-3-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone.

What is the SMILES notation for [6-[(4,4-difluorocyclohexyl)methyl]-2-fluoro-3-pyridinyl]-[4-[(1,1-dioxothian-3-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone?

The canonical SMILES for [6-[(4,4-difluorocyclohexyl)methyl]-2-fluoro-3-pyridinyl]-[4-[(1,1-dioxothian-3-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone is O=C(c1ccc(CC2CCC(F)(F)CC2)nc1F)c1c[nH]c2ncnc(NC3CCCS(=O)(=O)C3)c12.

What is the InChIKey of [6-[(4,4-difluorocyclohexyl)methyl]-2-fluoro-3-pyridinyl]-[4-[(1,1-dioxothian-3-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone?

The InChIKey is OQPJOMUDIZWQIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F3N5O3S/c25-21-17(4-3-15(31-21)10-14-5-7-24(26,27)8-6-14)20(33)18-11-28-22-19(18)23(30-13-29-22)32-16-2-1-9-36(34,35)12-16/h3-4,11,13-14,16H,1-2,5-10,12H2,(H2,28,29,30,32).

What are the key properties of [6-[(4,4-difluorocyclohexyl)methyl]-2-fluoro-3-pyridinyl]-[4-[(1,1-dioxothian-3-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone?

[6-[(4,4-difluorocyclohexyl)methyl]-2-fluoro-3-pyridinyl]-[4-[(1,1-dioxothian-3-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone has a molecular weight of 521.57 g/mol, XLogP of 4.08, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[(4,4-difluorocyclohexyl)methyl]-2-fluoro-3-pyridinyl]-[4-[(1,1-dioxothian-3-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone is sourced from PubChem (CID 58485840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).