4-[[4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidin-1-yl]methyl]-2-fluorobenzonitrile

C27H26FN9 — CID 67391436

About 4-[[4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidin-1-yl]methyl]-2-fluorobenzonitrile

4-[[4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidin-1-yl]methyl]-2-fluorobenzonitrile (PubChem CID 67391436) has the molecular formula C27H26FN9 and a molecular weight of 495.57 g/mol. Its IUPAC name is 4-[[4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidin-1-yl]methyl]-2-fluorobenzonitrile.

Molecular Properties

• Compound Name: 4-[[4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidin-1-yl]methyl]-2-fluorobenzonitrile
• PubChem CID: 67391436
• Molecular Formula: C27H26FN9
• Molecular Weight: 495.57 g/mol
• Exact Mass: 495.23
• IUPAC Name: 4-[[4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidin-1-yl]methyl]-2-fluorobenzonitrile
• SMILES: N#CCC1(n2cc(-c3ncnc4[nH]ccc34)cn2)CN(C2CCN(Cc3ccc(C#N)c(F)c3)CC2)C1
• InChI: InChI=1S/C27H26FN9/c28-24-11-19(1-2-20(24)12-30)14-35-9-4-22(5-10-35)36-16-27(17-36,6-7-29)37-15-21(13-34-37)25-23-3-8-31-26(23)33-18-32-25/h1-3,8,11,13,15,18,22H,4-6,9-10,14,16-17H2,(H,31,32,33)
• InChIKey: NKXFHCWKMCHHDI-UHFFFAOYSA-N
• XLogP: 3.42
• TPSA: 113.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.57
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidin-1-yl]methyl]-2-fluorobenzonitrile?

The IUPAC name of 4-[[4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidin-1-yl]methyl]-2-fluorobenzonitrile (CID 67391436) is 4-[[4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidin-1-yl]methyl]-2-fluorobenzonitrile.

What is the SMILES notation for 4-[[4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidin-1-yl]methyl]-2-fluorobenzonitrile?

The canonical SMILES for 4-[[4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidin-1-yl]methyl]-2-fluorobenzonitrile is N#CCC1(n2cc(-c3ncnc4[nH]ccc34)cn2)CN(C2CCN(Cc3ccc(C#N)c(F)c3)CC2)C1.

What is the InChIKey of 4-[[4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidin-1-yl]methyl]-2-fluorobenzonitrile?

The InChIKey is NKXFHCWKMCHHDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN9/c28-24-11-19(1-2-20(24)12-30)14-35-9-4-22(5-10-35)36-16-27(17-36,6-7-29)37-15-21(13-34-37)25-23-3-8-31-26(23)33-18-32-25/h1-3,8,11,13,15,18,22H,4-6,9-10,14,16-17H2,(H,31,32,33).

What are the key properties of 4-[[4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidin-1-yl]methyl]-2-fluorobenzonitrile?

4-[[4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidin-1-yl]methyl]-2-fluorobenzonitrile has a molecular weight of 495.57 g/mol, XLogP of 3.42, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidin-1-yl]methyl]-2-fluorobenzonitrile is sourced from PubChem (CID 67391436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).