2-[1-cyclopropylsulfonyl-3-[6-fluoro-3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)indol-1-yl]azetidin-3-yl]acetonitrile

C22H19FN6O2S — CID 122693699

About 2-[1-cyclopropylsulfonyl-3-[6-fluoro-3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)indol-1-yl]azetidin-3-yl]acetonitrile

2-[1-cyclopropylsulfonyl-3-[6-fluoro-3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)indol-1-yl]azetidin-3-yl]acetonitrile (PubChem CID 122693699) has the molecular formula C22H19FN6O2S and a molecular weight of 450.50 g/mol. Its IUPAC name is 2-[1-cyclopropylsulfonyl-3-[6-fluoro-3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)indol-1-yl]azetidin-3-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[1-cyclopropylsulfonyl-3-[6-fluoro-3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)indol-1-yl]azetidin-3-yl]acetonitrile
• PubChem CID: 122693699
• Molecular Formula: C22H19FN6O2S
• Molecular Weight: 450.50 g/mol
• Exact Mass: 450.13
• IUPAC Name: 2-[1-cyclopropylsulfonyl-3-[6-fluoro-3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)indol-1-yl]azetidin-3-yl]acetonitrile
• SMILES: N#CCC1(n2cc(-c3ncnc4[nH]ccc34)c3ccc(F)cc32)CN(S(=O)(=O)C2CC2)C1
• InChI: InChI=1S/C22H19FN6O2S/c23-14-1-4-16-18(20-17-5-8-25-21(17)27-13-26-20)10-29(19(16)9-14)22(6-7-24)11-28(12-22)32(30,31)15-2-3-15/h1,4-5,8-10,13,15H,2-3,6,11-12H2,(H,25,26,27)
• InChIKey: PIRDYOGVFKBUKB-UHFFFAOYSA-N
• XLogP: 3.14
• TPSA: 107.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	450.50
LogP ≤ 5	3.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[1-cyclopropylsulfonyl-3-[6-fluoro-3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)indol-1-yl]azetidin-3-yl]acetonitrile?

The IUPAC name of 2-[1-cyclopropylsulfonyl-3-[6-fluoro-3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)indol-1-yl]azetidin-3-yl]acetonitrile (CID 122693699) is 2-[1-cyclopropylsulfonyl-3-[6-fluoro-3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)indol-1-yl]azetidin-3-yl]acetonitrile.

What is the SMILES notation for 2-[1-cyclopropylsulfonyl-3-[6-fluoro-3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)indol-1-yl]azetidin-3-yl]acetonitrile?

The canonical SMILES for 2-[1-cyclopropylsulfonyl-3-[6-fluoro-3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)indol-1-yl]azetidin-3-yl]acetonitrile is N#CCC1(n2cc(-c3ncnc4[nH]ccc34)c3ccc(F)cc32)CN(S(=O)(=O)C2CC2)C1.

What is the InChIKey of 2-[1-cyclopropylsulfonyl-3-[6-fluoro-3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)indol-1-yl]azetidin-3-yl]acetonitrile?

The InChIKey is PIRDYOGVFKBUKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN6O2S/c23-14-1-4-16-18(20-17-5-8-25-21(17)27-13-26-20)10-29(19(16)9-14)22(6-7-24)11-28(12-22)32(30,31)15-2-3-15/h1,4-5,8-10,13,15H,2-3,6,11-12H2,(H,25,26,27).

What are the key properties of 2-[1-cyclopropylsulfonyl-3-[6-fluoro-3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)indol-1-yl]azetidin-3-yl]acetonitrile?

2-[1-cyclopropylsulfonyl-3-[6-fluoro-3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)indol-1-yl]azetidin-3-yl]acetonitrile has a molecular weight of 450.50 g/mol, XLogP of 3.14, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-cyclopropylsulfonyl-3-[6-fluoro-3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)indol-1-yl]azetidin-3-yl]acetonitrile is sourced from PubChem (CID 122693699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).