2-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]sulfonylacetic acid

C16H15N7O4S — CID 129132375

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

2-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]sulfonylacetic acid (PubChem CID 129132375) has the molecular formula C16H15N7O4S and a molecular weight of 401.41 g/mol. Its IUPAC name is 2-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]sulfonylacetic acid.

Molecular Properties

• Compound Name: 2-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]sulfonylacetic acid
• PubChem CID: 129132375
• Molecular Formula: C16H15N7O4S
• Molecular Weight: 401.41 g/mol
• Exact Mass: 401.09
• IUPAC Name: 2-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]sulfonylacetic acid
• SMILES: N#CCC1(n2cc(-c3ncnc4[nH]ccc34)cn2)CN(S(=O)(=O)CC(=O)O)C1
• InChI: InChI=1S/C16H15N7O4S/c17-3-2-16(8-22(9-16)28(26,27)7-13(24)25)23-6-11(5-21-23)14-12-1-4-18-15(12)20-10-19-14/h1,4-6,10H,2,7-9H2,(H,24,25)(H,18,19,20)
• InChIKey: RICBVJLKRJDETC-UHFFFAOYSA-N
• XLogP: 0.16
• TPSA: 157.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	401.41
LogP ≤ 5	0.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]sulfonylacetic acid (CID 129132375) is 2-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]sulfonylacetic acid.

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

The canonical SMILES for 2-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]sulfonylacetic acid is N#CCC1(n2cc(-c3ncnc4[nH]ccc34)cn2)CN(S(=O)(=O)CC(=O)O)C1.

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

The InChIKey is RICBVJLKRJDETC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N7O4S/c17-3-2-16(8-22(9-16)28(26,27)7-13(24)25)23-6-11(5-21-23)14-12-1-4-18-15(12)20-10-19-14/h1,4-6,10H,2,7-9H2,(H,24,25)(H,18,19,20).

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

2-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]sulfonylacetic acid has a molecular weight of 401.41 g/mol, XLogP of 0.16, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]sulfonylacetic acid is sourced from PubChem (CID 129132375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).