2-[1-[1-(3-chloro-4-fluoro-1-benzothiophene-2-carbonyl)piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile

C28H24ClFN8OS — CID 67390199

About 2-[1-[1-(3-chloro-4-fluoro-1-benzothiophene-2-carbonyl)piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile

2-[1-[1-(3-chloro-4-fluoro-1-benzothiophene-2-carbonyl)piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile (PubChem CID 67390199) has the molecular formula C28H24ClFN8OS and a molecular weight of 575.07 g/mol. Its IUPAC name is 2-[1-[1-(3-chloro-4-fluoro-1-benzothiophene-2-carbonyl)piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[1-[1-(3-chloro-4-fluoro-1-benzothiophene-2-carbonyl)piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile
• PubChem CID: 67390199
• Molecular Formula: C28H24ClFN8OS
• Molecular Weight: 575.07 g/mol
• Exact Mass: 574.15
• IUPAC Name: 2-[1-[1-(3-chloro-4-fluoro-1-benzothiophene-2-carbonyl)piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile
• SMILES: N#CCC1(n2cc(-c3ncnc4[nH]ccc34)cn2)CN(C2CCN(C(=O)c3sc4cccc(F)c4c3Cl)CC2)C1
• InChI: InChI=1S/C28H24ClFN8OS/c29-23-22-20(30)2-1-3-21(22)40-25(23)27(39)36-10-5-18(6-11-36)37-14-28(15-37,7-8-31)38-13-17(12-35-38)24-19-4-9-32-26(19)34-16-33-24/h1-4,9,12-13,16,18H,5-7,10-11,14-15H2,(H,32,33,34)
• InChIKey: PONHYSCYLJVGGT-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 106.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.07
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[1-[1-(3-chloro-4-fluoro-1-benzothiophene-2-carbonyl)piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile?

The IUPAC name of 2-[1-[1-(3-chloro-4-fluoro-1-benzothiophene-2-carbonyl)piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile (CID 67390199) is 2-[1-[1-(3-chloro-4-fluoro-1-benzothiophene-2-carbonyl)piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile.

What is the SMILES notation for 2-[1-[1-(3-chloro-4-fluoro-1-benzothiophene-2-carbonyl)piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile?

The canonical SMILES for 2-[1-[1-(3-chloro-4-fluoro-1-benzothiophene-2-carbonyl)piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile is N#CCC1(n2cc(-c3ncnc4[nH]ccc34)cn2)CN(C2CCN(C(=O)c3sc4cccc(F)c4c3Cl)CC2)C1.

What is the InChIKey of 2-[1-[1-(3-chloro-4-fluoro-1-benzothiophene-2-carbonyl)piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile?

The InChIKey is PONHYSCYLJVGGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24ClFN8OS/c29-23-22-20(30)2-1-3-21(22)40-25(23)27(39)36-10-5-18(6-11-36)37-14-28(15-37,7-8-31)38-13-17(12-35-38)24-19-4-9-32-26(19)34-16-33-24/h1-4,9,12-13,16,18H,5-7,10-11,14-15H2,(H,32,33,34).

What are the key properties of 2-[1-[1-(3-chloro-4-fluoro-1-benzothiophene-2-carbonyl)piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile?

2-[1-[1-(3-chloro-4-fluoro-1-benzothiophene-2-carbonyl)piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile has a molecular weight of 575.07 g/mol, XLogP of 5.06, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[1-(3-chloro-4-fluoro-1-benzothiophene-2-carbonyl)piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile is sourced from PubChem (CID 67390199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).