2-[3-[4-[3-(difluoromethyl)-5-[(dimethylamino)methyl]phenoxy]piperidin-1-yl]-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclobutyl]acetonitrile

C30H34F2N8O — CID 67954935

About 2-[3-[4-[3-(difluoromethyl)-5-[(dimethylamino)methyl]phenoxy]piperidin-1-yl]-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclobutyl]acetonitrile

2-[3-[4-[3-(difluoromethyl)-5-[(dimethylamino)methyl]phenoxy]piperidin-1-yl]-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclobutyl]acetonitrile (PubChem CID 67954935) has the molecular formula C30H34F2N8O and a molecular weight of 560.65 g/mol. Its IUPAC name is 2-[3-[4-[3-(difluoromethyl)-5-[(dimethylamino)methyl]phenoxy]piperidin-1-yl]-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclobutyl]acetonitrile.

Molecular Properties

• Compound Name: 2-[3-[4-[3-(difluoromethyl)-5-[(dimethylamino)methyl]phenoxy]piperidin-1-yl]-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclobutyl]acetonitrile
• PubChem CID: 67954935
• Molecular Formula: C30H34F2N8O
• Molecular Weight: 560.65 g/mol
• Exact Mass: 560.28
• IUPAC Name: 2-[3-[4-[3-(difluoromethyl)-5-[(dimethylamino)methyl]phenoxy]piperidin-1-yl]-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclobutyl]acetonitrile
• SMILES: CN(C)Cc1cc(OC2CCN(C3CC(CC#N)(n4cc(-c5ncnc6[nH]ccc56)cn4)C3)CC2)cc(C(F)F)c1
• InChI: InChI=1S/C30H34F2N8O/c1-38(2)17-20-11-21(28(31)32)13-25(12-20)41-24-4-9-39(10-5-24)23-14-30(15-23,6-7-33)40-18-22(16-37-40)27-26-3-8-34-29(26)36-19-35-27/h3,8,11-13,16,18-19,23-24,28H,4-6,9-10,14-15,17H2,1-2H3,(H,34,35,36)
• InChIKey: XWGZCSWFHJTUKV-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 98.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.65
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[3-(difluoromethyl)-5-[(dimethylamino)methyl]phenoxy]piperidin-1-yl]-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclobutyl]acetonitrile?

The IUPAC name of 2-[3-[4-[3-(difluoromethyl)-5-[(dimethylamino)methyl]phenoxy]piperidin-1-yl]-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclobutyl]acetonitrile (CID 67954935) is 2-[3-[4-[3-(difluoromethyl)-5-[(dimethylamino)methyl]phenoxy]piperidin-1-yl]-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclobutyl]acetonitrile.

What is the SMILES notation for 2-[3-[4-[3-(difluoromethyl)-5-[(dimethylamino)methyl]phenoxy]piperidin-1-yl]-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclobutyl]acetonitrile?

The canonical SMILES for 2-[3-[4-[3-(difluoromethyl)-5-[(dimethylamino)methyl]phenoxy]piperidin-1-yl]-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclobutyl]acetonitrile is CN(C)Cc1cc(OC2CCN(C3CC(CC#N)(n4cc(-c5ncnc6[nH]ccc56)cn4)C3)CC2)cc(C(F)F)c1.

What is the InChIKey of 2-[3-[4-[3-(difluoromethyl)-5-[(dimethylamino)methyl]phenoxy]piperidin-1-yl]-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclobutyl]acetonitrile?

The InChIKey is XWGZCSWFHJTUKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34F2N8O/c1-38(2)17-20-11-21(28(31)32)13-25(12-20)41-24-4-9-39(10-5-24)23-14-30(15-23,6-7-33)40-18-22(16-37-40)27-26-3-8-34-29(26)36-19-35-27/h3,8,11-13,16,18-19,23-24,28H,4-6,9-10,14-15,17H2,1-2H3,(H,34,35,36).

What are the key properties of 2-[3-[4-[3-(difluoromethyl)-5-[(dimethylamino)methyl]phenoxy]piperidin-1-yl]-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclobutyl]acetonitrile?

2-[3-[4-[3-(difluoromethyl)-5-[(dimethylamino)methyl]phenoxy]piperidin-1-yl]-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclobutyl]acetonitrile has a molecular weight of 560.65 g/mol, XLogP of 5.14, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[4-[3-(difluoromethyl)-5-[(dimethylamino)methyl]phenoxy]piperidin-1-yl]-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclobutyl]acetonitrile is sourced from PubChem (CID 67954935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).