1-(fluoromethyl)-3-prop-2-ynyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclobutane-1-carbonitrile

C18H15FN6 — CID 88578110

About 1-(fluoromethyl)-3-prop-2-ynyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclobutane-1-carbonitrile

1-(fluoromethyl)-3-prop-2-ynyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclobutane-1-carbonitrile (PubChem CID 88578110) has the molecular formula C18H15FN6 and a molecular weight of 334.36 g/mol. Its IUPAC name is 1-(fluoromethyl)-3-prop-2-ynyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclobutane-1-carbonitrile.

Molecular Properties

• Compound Name: 1-(fluoromethyl)-3-prop-2-ynyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclobutane-1-carbonitrile
• PubChem CID: 88578110
• Molecular Formula: C18H15FN6
• Molecular Weight: 334.36 g/mol
• Exact Mass: 334.13
• IUPAC Name: 1-(fluoromethyl)-3-prop-2-ynyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclobutane-1-carbonitrile
• SMILES: C#CCC1(n2cc(-c3ncnc4[nH]ccc34)cn2)CC(C#N)(CF)C1
• InChI: InChI=1S/C18H15FN6/c1-2-4-18(8-17(9-18,10-19)11-20)25-7-13(6-24-25)15-14-3-5-21-16(14)23-12-22-15/h1,3,5-7,12H,4,8-10H2,(H,21,22,23)
• InChIKey: QTZYETBVNAQMNV-UHFFFAOYSA-N
• XLogP: 2.81
• TPSA: 83.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	334.36
LogP ≤ 5	2.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(fluoromethyl)-3-prop-2-ynyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclobutane-1-carbonitrile?

The IUPAC name of 1-(fluoromethyl)-3-prop-2-ynyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclobutane-1-carbonitrile (CID 88578110) is 1-(fluoromethyl)-3-prop-2-ynyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclobutane-1-carbonitrile.

What is the SMILES notation for 1-(fluoromethyl)-3-prop-2-ynyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclobutane-1-carbonitrile?

The canonical SMILES for 1-(fluoromethyl)-3-prop-2-ynyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclobutane-1-carbonitrile is C#CCC1(n2cc(-c3ncnc4[nH]ccc34)cn2)CC(C#N)(CF)C1.

What is the InChIKey of 1-(fluoromethyl)-3-prop-2-ynyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclobutane-1-carbonitrile?

The InChIKey is QTZYETBVNAQMNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15FN6/c1-2-4-18(8-17(9-18,10-19)11-20)25-7-13(6-24-25)15-14-3-5-21-16(14)23-12-22-15/h1,3,5-7,12H,4,8-10H2,(H,21,22,23).

What are the key properties of 1-(fluoromethyl)-3-prop-2-ynyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclobutane-1-carbonitrile?

1-(fluoromethyl)-3-prop-2-ynyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclobutane-1-carbonitrile has a molecular weight of 334.36 g/mol, XLogP of 2.81, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(fluoromethyl)-3-prop-2-ynyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclobutane-1-carbonitrile is sourced from PubChem (CID 88578110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).