4-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]butanenitrile

C23H22F2N8O2S — CID 50997060

About 4-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]butanenitrile

4-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]butanenitrile (PubChem CID 50997060) has the molecular formula C23H22F2N8O2S and a molecular weight of 512.55 g/mol. Its IUPAC name is 4-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]butanenitrile.

Molecular Properties

• Compound Name: 4-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]butanenitrile
• PubChem CID: 50997060
• Molecular Formula: C23H22F2N8O2S
• Molecular Weight: 512.55 g/mol
• Exact Mass: 512.16
• IUPAC Name: 4-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]butanenitrile
• SMILES: N#CCC(CN1CCN(S(=O)(=O)c2cc(F)ccc2F)CC1)n1cc(-c2ncnc3[nH]ccc23)cn1
• InChI: InChI=1S/C23H22F2N8O2S/c24-17-1-2-20(25)21(11-17)36(34,35)32-9-7-31(8-10-32)14-18(3-5-26)33-13-16(12-30-33)22-19-4-6-27-23(19)29-15-28-22/h1-2,4,6,11-13,15,18H,3,7-10,14H2,(H,27,28,29)
• InChIKey: NFWVUOGYCOSMCE-UHFFFAOYSA-N
• XLogP: 2.56
• TPSA: 123.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.55
LogP ≤ 5	2.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]butanenitrile?

The IUPAC name of 4-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]butanenitrile (CID 50997060) is 4-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]butanenitrile.

What is the SMILES notation for 4-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]butanenitrile?

The canonical SMILES for 4-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]butanenitrile is N#CCC(CN1CCN(S(=O)(=O)c2cc(F)ccc2F)CC1)n1cc(-c2ncnc3[nH]ccc23)cn1.

What is the InChIKey of 4-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]butanenitrile?

The InChIKey is NFWVUOGYCOSMCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F2N8O2S/c24-17-1-2-20(25)21(11-17)36(34,35)32-9-7-31(8-10-32)14-18(3-5-26)33-13-16(12-30-33)22-19-4-6-27-23(19)29-15-28-22/h1-2,4,6,11-13,15,18H,3,7-10,14H2,(H,27,28,29).

What are the key properties of 4-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]butanenitrile?

4-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]butanenitrile has a molecular weight of 512.55 g/mol, XLogP of 2.56, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]butanenitrile is sourced from PubChem (CID 50997060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).