1-[3-[[5-[6-[(4,4-difluorocyclohexyl)amino]-2-fluoropyridine-3-carbonyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]ethanone

C24H26F3N7O2 — CID 67444916

About 1-[3-[[5-[6-[(4,4-difluorocyclohexyl)amino]-2-fluoropyridine-3-carbonyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]ethanone

1-[3-[[5-[6-[(4,4-difluorocyclohexyl)amino]-2-fluoropyridine-3-carbonyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]ethanone (PubChem CID 67444916) has the molecular formula C24H26F3N7O2 and a molecular weight of 501.51 g/mol. Its IUPAC name is 1-[3-[[5-[6-[(4,4-difluorocyclohexyl)amino]-2-fluoropyridine-3-carbonyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[3-[[5-[6-[(4,4-difluorocyclohexyl)amino]-2-fluoropyridine-3-carbonyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]ethanone
• PubChem CID: 67444916
• Molecular Formula: C24H26F3N7O2
• Molecular Weight: 501.51 g/mol
• Exact Mass: 501.21
• IUPAC Name: 1-[3-[[5-[6-[(4,4-difluorocyclohexyl)amino]-2-fluoropyridine-3-carbonyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]ethanone
• SMILES: CC(=O)N1CCC(Nc2ncnc3[nH]cc(C(=O)c4ccc(NC5CCC(F)(F)CC5)nc4F)c23)C1
• InChI: InChI=1S/C24H26F3N7O2/c1-13(35)34-9-6-15(11-34)32-23-19-17(10-28-22(19)29-12-30-23)20(36)16-2-3-18(33-21(16)25)31-14-4-7-24(26,27)8-5-14/h2-3,10,12,14-15H,4-9,11H2,1H3,(H,31,33)(H2,28,29,30,32)
• InChIKey: CSYQTHZWIIVKAB-UHFFFAOYSA-N
• XLogP: 3.75
• TPSA: 115.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.51
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	3
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 1-[3-[[5-[6-[(4,4-difluorocyclohexyl)amino]-2-fluoropyridine-3-carbonyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]ethanone?

The IUPAC name of 1-[3-[[5-[6-[(4,4-difluorocyclohexyl)amino]-2-fluoropyridine-3-carbonyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]ethanone (CID 67444916) is 1-[3-[[5-[6-[(4,4-difluorocyclohexyl)amino]-2-fluoropyridine-3-carbonyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]ethanone.

What is the SMILES notation for 1-[3-[[5-[6-[(4,4-difluorocyclohexyl)amino]-2-fluoropyridine-3-carbonyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]ethanone?

The canonical SMILES for 1-[3-[[5-[6-[(4,4-difluorocyclohexyl)amino]-2-fluoropyridine-3-carbonyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]ethanone is CC(=O)N1CCC(Nc2ncnc3[nH]cc(C(=O)c4ccc(NC5CCC(F)(F)CC5)nc4F)c23)C1.

What is the InChIKey of 1-[3-[[5-[6-[(4,4-difluorocyclohexyl)amino]-2-fluoropyridine-3-carbonyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]ethanone?

The InChIKey is CSYQTHZWIIVKAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F3N7O2/c1-13(35)34-9-6-15(11-34)32-23-19-17(10-28-22(19)29-12-30-23)20(36)16-2-3-18(33-21(16)25)31-14-4-7-24(26,27)8-5-14/h2-3,10,12,14-15H,4-9,11H2,1H3,(H,31,33)(H2,28,29,30,32).

What are the key properties of 1-[3-[[5-[6-[(4,4-difluorocyclohexyl)amino]-2-fluoropyridine-3-carbonyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]ethanone?

1-[3-[[5-[6-[(4,4-difluorocyclohexyl)amino]-2-fluoropyridine-3-carbonyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]ethanone has a molecular weight of 501.51 g/mol, XLogP of 3.75, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[[5-[6-[(4,4-difluorocyclohexyl)amino]-2-fluoropyridine-3-carbonyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 67444916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).