4-[4-(3,5-difluorophenoxy)piperidin-1-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]butanenitrile;tris(2,2,2-trifluoroacetic acid)

C30H26F11N7O7 — CID 86666556

About 4-[4-(3,5-difluorophenoxy)piperidin-1-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]butanenitrile;tris(2,2,2-trifluoroacetic acid)

4-[4-(3,5-difluorophenoxy)piperidin-1-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]butanenitrile;tris(2,2,2-trifluoroacetic acid) (PubChem CID 86666556) has the molecular formula C30H26F11N7O7 and a molecular weight of 805.56 g/mol. Its IUPAC name is 4-[4-(3,5-difluorophenoxy)piperidin-1-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]butanenitrile;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 4-[4-(3,5-difluorophenoxy)piperidin-1-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]butanenitrile;tris(2,2,2-trifluoroacetic acid)
• PubChem CID: 86666556
• Molecular Formula: C30H26F11N7O7
• Molecular Weight: 805.56 g/mol
• Exact Mass: 805.17
• IUPAC Name: 4-[4-(3,5-difluorophenoxy)piperidin-1-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]butanenitrile;tris(2,2,2-trifluoroacetic acid)
• SMILES: N#CCC(CN1CCC(Oc2cc(F)cc(F)c2)CC1)n1cc(-c2ncnc3[nH]ccc23)cn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C24H23F2N7O.3C2HF3O2/c25-17-9-18(26)11-21(10-17)34-20-3-7-32(8-4-20)14-19(1-5-27)33-13-16(12-31-33)23-22-2-6-28-24(22)30-15-29-23;3*3-2(4,5)1(6)7/h2,6,9-13,15,19-20H,1,3-4,7-8,14H2,(H,28,29,30);3*(H,6,7)
• InChIKey: FPUPZEZGFJKERG-UHFFFAOYSA-N
• XLogP: 6.00
• TPSA: 207.55 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	805.56
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3,5-difluorophenoxy)piperidin-1-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]butanenitrile;tris(2,2,2-trifluoroacetic acid)?

The IUPAC name of 4-[4-(3,5-difluorophenoxy)piperidin-1-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]butanenitrile;tris(2,2,2-trifluoroacetic acid) (CID 86666556) is 4-[4-(3,5-difluorophenoxy)piperidin-1-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]butanenitrile;tris(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 4-[4-(3,5-difluorophenoxy)piperidin-1-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]butanenitrile;tris(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 4-[4-(3,5-difluorophenoxy)piperidin-1-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]butanenitrile;tris(2,2,2-trifluoroacetic acid) is N#CCC(CN1CCC(Oc2cc(F)cc(F)c2)CC1)n1cc(-c2ncnc3[nH]ccc23)cn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 4-[4-(3,5-difluorophenoxy)piperidin-1-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]butanenitrile;tris(2,2,2-trifluoroacetic acid)?

The InChIKey is FPUPZEZGFJKERG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F2N7O.3C2HF3O2/c25-17-9-18(26)11-21(10-17)34-20-3-7-32(8-4-20)14-19(1-5-27)33-13-16(12-31-33)23-22-2-6-28-24(22)30-15-29-23;3*3-2(4,5)1(6)7/h2,6,9-13,15,19-20H,1,3-4,7-8,14H2,(H,28,29,30);3*(H,6,7).

What are the key properties of 4-[4-(3,5-difluorophenoxy)piperidin-1-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]butanenitrile;tris(2,2,2-trifluoroacetic acid)?

4-[4-(3,5-difluorophenoxy)piperidin-1-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]butanenitrile;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 805.56 g/mol, XLogP of 6.00, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(3,5-difluorophenoxy)piperidin-1-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]butanenitrile;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 86666556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).