phosphoric acid;3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-4-[4-(2,3,4-trifluorobenzoyl)piperazin-1-yl]butanenitrile

C24H24F3N8O5P — CID 67273828

About phosphoric acid;3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-4-[4-(2,3,4-trifluorobenzoyl)piperazin-1-yl]butanenitrile

phosphoric acid;3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-4-[4-(2,3,4-trifluorobenzoyl)piperazin-1-yl]butanenitrile (PubChem CID 67273828) has the molecular formula C24H24F3N8O5P and a molecular weight of 592.48 g/mol. Its IUPAC name is phosphoric acid;3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-4-[4-(2,3,4-trifluorobenzoyl)piperazin-1-yl]butanenitrile.

Molecular Properties

• Compound Name: phosphoric acid;3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-4-[4-(2,3,4-trifluorobenzoyl)piperazin-1-yl]butanenitrile
• PubChem CID: 67273828
• Molecular Formula: C24H24F3N8O5P
• Molecular Weight: 592.48 g/mol
• Exact Mass: 592.16
• IUPAC Name: phosphoric acid;3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-4-[4-(2,3,4-trifluorobenzoyl)piperazin-1-yl]butanenitrile
• SMILES: N#CCC(CN1CCN(C(=O)c2ccc(F)c(F)c2F)CC1)n1cc(-c2ncnc3[nH]ccc23)cn1.O=P(O)(O)O
• InChI: InChI=1S/C24H21F3N8O.H3O4P/c25-19-2-1-17(20(26)21(19)27)24(36)34-9-7-33(8-10-34)13-16(3-5-28)35-12-15(11-32-35)22-18-4-6-29-23(18)31-14-30-22;1-5(2,3)4/h1-2,4,6,11-12,14,16H,3,7-10,13H2,(H,29,30,31);(H3,1,2,3,4)
• InChIKey: KSLWCHOHJVZILH-UHFFFAOYSA-N
• XLogP: 2.22
• TPSA: 184.49 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.48
LogP ≤ 5	2.22
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of phosphoric acid;3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-4-[4-(2,3,4-trifluorobenzoyl)piperazin-1-yl]butanenitrile?

The IUPAC name of phosphoric acid;3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-4-[4-(2,3,4-trifluorobenzoyl)piperazin-1-yl]butanenitrile (CID 67273828) is phosphoric acid;3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-4-[4-(2,3,4-trifluorobenzoyl)piperazin-1-yl]butanenitrile.

What is the SMILES notation for phosphoric acid;3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-4-[4-(2,3,4-trifluorobenzoyl)piperazin-1-yl]butanenitrile?

The canonical SMILES for phosphoric acid;3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-4-[4-(2,3,4-trifluorobenzoyl)piperazin-1-yl]butanenitrile is N#CCC(CN1CCN(C(=O)c2ccc(F)c(F)c2F)CC1)n1cc(-c2ncnc3[nH]ccc23)cn1.O=P(O)(O)O.

What is the InChIKey of phosphoric acid;3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-4-[4-(2,3,4-trifluorobenzoyl)piperazin-1-yl]butanenitrile?

The InChIKey is KSLWCHOHJVZILH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3N8O.H3O4P/c25-19-2-1-17(20(26)21(19)27)24(36)34-9-7-33(8-10-34)13-16(3-5-28)35-12-15(11-32-35)22-18-4-6-29-23(18)31-14-30-22;1-5(2,3)4/h1-2,4,6,11-12,14,16H,3,7-10,13H2,(H,29,30,31);(H3,1,2,3,4).

What are the key properties of phosphoric acid;3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-4-[4-(2,3,4-trifluorobenzoyl)piperazin-1-yl]butanenitrile?

phosphoric acid;3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-4-[4-(2,3,4-trifluorobenzoyl)piperazin-1-yl]butanenitrile has a molecular weight of 592.48 g/mol, XLogP of 2.22, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for phosphoric acid;3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-4-[4-(2,3,4-trifluorobenzoyl)piperazin-1-yl]butanenitrile is sourced from PubChem (CID 67273828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).