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

C24H24F3N5O2 — CID 58485807

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

3-[[5-[6-[(4,4-difluorocyclohexyl)methyl]-2-fluoropyridine-3-carbonyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclopentan-1-one (PubChem CID 58485807) has the molecular formula C24H24F3N5O2 and a molecular weight of 471.48 g/mol. Its IUPAC name is 3-[[5-[6-[(4,4-difluorocyclohexyl)methyl]-2-fluoropyridine-3-carbonyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclopentan-1-one.

Molecular Properties

• Compound Name: 3-[[5-[6-[(4,4-difluorocyclohexyl)methyl]-2-fluoropyridine-3-carbonyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclopentan-1-one
• PubChem CID: 58485807
• Molecular Formula: C24H24F3N5O2
• Molecular Weight: 471.48 g/mol
• Exact Mass: 471.19
• IUPAC Name: 3-[[5-[6-[(4,4-difluorocyclohexyl)methyl]-2-fluoropyridine-3-carbonyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclopentan-1-one
• SMILES: O=C1CCC(Nc2ncnc3[nH]cc(C(=O)c4ccc(CC5CCC(F)(F)CC5)nc4F)c23)C1
• InChI: InChI=1S/C24H24F3N5O2/c25-21-17(4-2-14(31-21)9-13-5-7-24(26,27)8-6-13)20(34)18-11-28-22-19(18)23(30-12-29-22)32-15-1-3-16(33)10-15/h2,4,11-13,15H,1,3,5-10H2,(H2,28,29,30,32)
• InChIKey: SZXLAEYAADYOQR-UHFFFAOYSA-N
• XLogP: 4.62
• TPSA: 100.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	471.48
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[5-[6-[(4,4-difluorocyclohexyl)methyl]-2-fluoropyridine-3-carbonyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclopentan-1-one?

The IUPAC name of 3-[[5-[6-[(4,4-difluorocyclohexyl)methyl]-2-fluoropyridine-3-carbonyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclopentan-1-one (CID 58485807) is 3-[[5-[6-[(4,4-difluorocyclohexyl)methyl]-2-fluoropyridine-3-carbonyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclopentan-1-one.

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

The canonical SMILES for 3-[[5-[6-[(4,4-difluorocyclohexyl)methyl]-2-fluoropyridine-3-carbonyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclopentan-1-one is O=C1CCC(Nc2ncnc3[nH]cc(C(=O)c4ccc(CC5CCC(F)(F)CC5)nc4F)c23)C1.

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

The InChIKey is SZXLAEYAADYOQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F3N5O2/c25-21-17(4-2-14(31-21)9-13-5-7-24(26,27)8-6-13)20(34)18-11-28-22-19(18)23(30-12-29-22)32-15-1-3-16(33)10-15/h2,4,11-13,15H,1,3,5-10H2,(H2,28,29,30,32).

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

3-[[5-[6-[(4,4-difluorocyclohexyl)methyl]-2-fluoropyridine-3-carbonyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclopentan-1-one has a molecular weight of 471.48 g/mol, XLogP of 4.62, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[5-[6-[(4,4-difluorocyclohexyl)methyl]-2-fluoropyridine-3-carbonyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclopentan-1-one is sourced from PubChem (CID 58485807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).