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

C24H26F3N7O2 — CID 54588973

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

4-[[5-[6-[(4,4-difluorocyclohexyl)amino]-2-fluoropyridine-3-carbonyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one (PubChem CID 54588973) has the molecular formula C24H26F3N7O2 and a molecular weight of 501.51 g/mol. Its IUPAC name is 4-[[5-[6-[(4,4-difluorocyclohexyl)amino]-2-fluoropyridine-3-carbonyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one.

Molecular Properties

• Compound Name: 4-[[5-[6-[(4,4-difluorocyclohexyl)amino]-2-fluoropyridine-3-carbonyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one
• PubChem CID: 54588973
• Molecular Formula: C24H26F3N7O2
• Molecular Weight: 501.51 g/mol
• Exact Mass: 501.21
• IUPAC Name: 4-[[5-[6-[(4,4-difluorocyclohexyl)amino]-2-fluoropyridine-3-carbonyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one
• SMILES: CN1CCC(Nc2ncnc3[nH]cc(C(=O)c4ccc(NC5CCC(F)(F)CC5)nc4F)c23)CC1=O
• InChI: InChI=1S/C24H26F3N7O2/c1-34-9-6-14(10-18(34)35)32-23-19-16(11-28-22(19)29-12-30-23)20(36)15-2-3-17(33-21(15)25)31-13-4-7-24(26,27)8-5-13/h2-3,11-14H,4-10H2,1H3,(H,31,33)(H2,28,29,30,32)
• InChIKey: INHWYJCCLKTJGY-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 4-[[5-[6-[(4,4-difluorocyclohexyl)amino]-2-fluoropyridine-3-carbonyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one?

The IUPAC name of 4-[[5-[6-[(4,4-difluorocyclohexyl)amino]-2-fluoropyridine-3-carbonyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one (CID 54588973) is 4-[[5-[6-[(4,4-difluorocyclohexyl)amino]-2-fluoropyridine-3-carbonyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one.

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

The canonical SMILES for 4-[[5-[6-[(4,4-difluorocyclohexyl)amino]-2-fluoropyridine-3-carbonyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one is CN1CCC(Nc2ncnc3[nH]cc(C(=O)c4ccc(NC5CCC(F)(F)CC5)nc4F)c23)CC1=O.

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

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

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

4-[[5-[6-[(4,4-difluorocyclohexyl)amino]-2-fluoropyridine-3-carbonyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one 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 4-[[5-[6-[(4,4-difluorocyclohexyl)amino]-2-fluoropyridine-3-carbonyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one is sourced from PubChem (CID 54588973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).