N-[3-[[6-[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide

C27H25F2N5O2 — CID 142410469

About N-[3-[[6-[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide

N-[3-[[6-[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide (PubChem CID 142410469) has the molecular formula C27H25F2N5O2 and a molecular weight of 489.53 g/mol. Its IUPAC name is N-[3-[[6-[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[3-[[6-[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide
• PubChem CID: 142410469
• Molecular Formula: C27H25F2N5O2
• Molecular Weight: 489.53 g/mol
• Exact Mass: 489.20
• IUPAC Name: N-[3-[[6-[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cccc(Oc2ncnc3[nH]c(-c4ccc(CN5CCC(F)(F)CC5)cc4)cc23)c1
• InChI: InChI=1S/C27H25F2N5O2/c1-2-24(35)32-20-4-3-5-21(14-20)36-26-22-15-23(33-25(22)30-17-31-26)19-8-6-18(7-9-19)16-34-12-10-27(28,29)11-13-34/h2-9,14-15,17H,1,10-13,16H2,(H,32,35)(H,30,31,33)
• InChIKey: TYGWSKXIHGVQOB-UHFFFAOYSA-N
• XLogP: 5.77
• TPSA: 83.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.53
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[[6-[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide?

The IUPAC name of N-[3-[[6-[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide (CID 142410469) is N-[3-[[6-[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide.

What is the SMILES notation for N-[3-[[6-[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide?

The canonical SMILES for N-[3-[[6-[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(Oc2ncnc3[nH]c(-c4ccc(CN5CCC(F)(F)CC5)cc4)cc23)c1.

What is the InChIKey of N-[3-[[6-[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide?

The InChIKey is TYGWSKXIHGVQOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F2N5O2/c1-2-24(35)32-20-4-3-5-21(14-20)36-26-22-15-23(33-25(22)30-17-31-26)19-8-6-18(7-9-19)16-34-12-10-27(28,29)11-13-34/h2-9,14-15,17H,1,10-13,16H2,(H,32,35)(H,30,31,33).

What are the key properties of N-[3-[[6-[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide?

N-[3-[[6-[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide has a molecular weight of 489.53 g/mol, XLogP of 5.77, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[6-[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide is sourced from PubChem (CID 142410469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).