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

C24H25F3N6O2 — CID 58485788

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

4-[[5-[6-[(4,4-difluorocyclohexyl)methyl]-2-fluoropyridine-3-carbonyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-2-one (PubChem CID 58485788) has the molecular formula C24H25F3N6O2 and a molecular weight of 486.50 g/mol. Its IUPAC name is 4-[[5-[6-[(4,4-difluorocyclohexyl)methyl]-2-fluoropyridine-3-carbonyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-2-one.

Molecular Properties

• Compound Name: 4-[[5-[6-[(4,4-difluorocyclohexyl)methyl]-2-fluoropyridine-3-carbonyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-2-one
• PubChem CID: 58485788
• Molecular Formula: C24H25F3N6O2
• Molecular Weight: 486.50 g/mol
• Exact Mass: 486.20
• IUPAC Name: 4-[[5-[6-[(4,4-difluorocyclohexyl)methyl]-2-fluoropyridine-3-carbonyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-2-one
• SMILES: O=C1CC(Nc2ncnc3[nH]cc(C(=O)c4ccc(CC5CCC(F)(F)CC5)nc4F)c23)CCN1
• InChI: InChI=1S/C24H25F3N6O2/c25-21-16(2-1-14(32-21)9-13-3-6-24(26,27)7-4-13)20(35)17-11-29-22-19(17)23(31-12-30-22)33-15-5-8-28-18(34)10-15/h1-2,11-13,15H,3-10H2,(H,28,34)(H2,29,30,31,33)
• InChIKey: ZTGBYZKTMNJSDP-UHFFFAOYSA-N
• XLogP: 3.78
• TPSA: 112.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.50
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	3
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 4-[[5-[6-[(4,4-difluorocyclohexyl)methyl]-2-fluoropyridine-3-carbonyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-2-one?

The IUPAC name of 4-[[5-[6-[(4,4-difluorocyclohexyl)methyl]-2-fluoropyridine-3-carbonyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-2-one (CID 58485788) is 4-[[5-[6-[(4,4-difluorocyclohexyl)methyl]-2-fluoropyridine-3-carbonyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-2-one.

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

The canonical SMILES for 4-[[5-[6-[(4,4-difluorocyclohexyl)methyl]-2-fluoropyridine-3-carbonyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-2-one is O=C1CC(Nc2ncnc3[nH]cc(C(=O)c4ccc(CC5CCC(F)(F)CC5)nc4F)c23)CCN1.

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

The InChIKey is ZTGBYZKTMNJSDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F3N6O2/c25-21-16(2-1-14(32-21)9-13-3-6-24(26,27)7-4-13)20(35)17-11-29-22-19(17)23(31-12-30-22)33-15-5-8-28-18(34)10-15/h1-2,11-13,15H,3-10H2,(H,28,34)(H2,29,30,31,33).

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

4-[[5-[6-[(4,4-difluorocyclohexyl)methyl]-2-fluoropyridine-3-carbonyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-2-one has a molecular weight of 486.50 g/mol, XLogP of 3.78, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-[6-[(4,4-difluorocyclohexyl)methyl]-2-fluoropyridine-3-carbonyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-2-one is sourced from PubChem (CID 58485788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).