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

C29H25F3N8OS — CID 67391038

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

2-[3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-1-[1-[7-(trifluoromethyl)-1-benzothiophene-2-carbonyl]piperidin-4-yl]azetidin-3-yl]acetonitrile (PubChem CID 67391038) has the molecular formula C29H25F3N8OS and a molecular weight of 590.64 g/mol. Its IUPAC name is 2-[3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-1-[1-[7-(trifluoromethyl)-1-benzothiophene-2-carbonyl]piperidin-4-yl]azetidin-3-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-1-[1-[7-(trifluoromethyl)-1-benzothiophene-2-carbonyl]piperidin-4-yl]azetidin-3-yl]acetonitrile
• PubChem CID: 67391038
• Molecular Formula: C29H25F3N8OS
• Molecular Weight: 590.64 g/mol
• Exact Mass: 590.18
• IUPAC Name: 2-[3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-1-[1-[7-(trifluoromethyl)-1-benzothiophene-2-carbonyl]piperidin-4-yl]azetidin-3-yl]acetonitrile
• SMILES: N#CCC1(n2cc(-c3ncnc4[nH]ccc34)cn2)CN(C2CCN(C(=O)c3cc4cccc(C(F)(F)F)c4s3)CC2)C1
• InChI: InChI=1S/C29H25F3N8OS/c30-29(31,32)22-3-1-2-18-12-23(42-25(18)22)27(41)38-10-5-20(6-11-38)39-15-28(16-39,7-8-33)40-14-19(13-37-40)24-21-4-9-34-26(21)36-17-35-24/h1-4,9,12-14,17,20H,5-7,10-11,15-16H2,(H,34,35,36)
• InChIKey: DSJCHDXPNXDBBV-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 106.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.64
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-[3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-1-[1-[7-(trifluoromethyl)-1-benzothiophene-2-carbonyl]piperidin-4-yl]azetidin-3-yl]acetonitrile (CID 67391038) is 2-[3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-1-[1-[7-(trifluoromethyl)-1-benzothiophene-2-carbonyl]piperidin-4-yl]azetidin-3-yl]acetonitrile.

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

The canonical SMILES for 2-[3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-1-[1-[7-(trifluoromethyl)-1-benzothiophene-2-carbonyl]piperidin-4-yl]azetidin-3-yl]acetonitrile is N#CCC1(n2cc(-c3ncnc4[nH]ccc34)cn2)CN(C2CCN(C(=O)c3cc4cccc(C(F)(F)F)c4s3)CC2)C1.

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

The InChIKey is DSJCHDXPNXDBBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25F3N8OS/c30-29(31,32)22-3-1-2-18-12-23(42-25(18)22)27(41)38-10-5-20(6-11-38)39-15-28(16-39,7-8-33)40-14-19(13-37-40)24-21-4-9-34-26(21)36-17-35-24/h1-4,9,12-14,17,20H,5-7,10-11,15-16H2,(H,34,35,36).

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

2-[3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-1-[1-[7-(trifluoromethyl)-1-benzothiophene-2-carbonyl]piperidin-4-yl]azetidin-3-yl]acetonitrile has a molecular weight of 590.64 g/mol, XLogP of 5.28, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-1-[1-[7-(trifluoromethyl)-1-benzothiophene-2-carbonyl]piperidin-4-yl]azetidin-3-yl]acetonitrile is sourced from PubChem (CID 67391038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).