[2-[1-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]pyrrolidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]ethylcarbamoylamino]methylphosphonic acid

C28H36F3N8O5P — CID 145433302

About [2-[1-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]pyrrolidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]ethylcarbamoylamino]methylphosphonic acid

[2-[1-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]pyrrolidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]ethylcarbamoylamino]methylphosphonic acid (PubChem CID 145433302) has the molecular formula C28H36F3N8O5P and a molecular weight of 652.62 g/mol. Its IUPAC name is [2-[1-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]pyrrolidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]ethylcarbamoylamino]methylphosphonic acid.

Molecular Properties

• Compound Name: [2-[1-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]pyrrolidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]ethylcarbamoylamino]methylphosphonic acid
• PubChem CID: 145433302
• Molecular Formula: C28H36F3N8O5P
• Molecular Weight: 652.62 g/mol
• Exact Mass: 652.25
• IUPAC Name: [2-[1-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]pyrrolidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]ethylcarbamoylamino]methylphosphonic acid
• SMILES: N#Cc1ccc(CCNC(=O)[C@@H]2CCCN2c2cc(N3CCC(CCNC(=O)NCP(=O)(O)O)CC3)nc(C(F)(F)F)n2)cc1
• InChI: InChI=1S/C28H36F3N8O5P/c29-28(30,31)26-36-23(38-14-9-20(10-15-38)8-12-34-27(41)35-18-45(42,43)44)16-24(37-26)39-13-1-2-22(39)25(40)33-11-7-19-3-5-21(17-32)6-4-19/h3-6,16,20,22H,1-2,7-15,18H2,(H,33,40)(H2,34,35,41)(H2,42,43,44)/t22-/m0/s1
• InChIKey: IDYLVWHRSGHGMY-QFIPXVFZSA-N
• XLogP: 2.74
• TPSA: 183.81 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	652.62
LogP ≤ 5	2.74
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[1-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]pyrrolidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]ethylcarbamoylamino]methylphosphonic acid?

The IUPAC name of [2-[1-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]pyrrolidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]ethylcarbamoylamino]methylphosphonic acid (CID 145433302) is [2-[1-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]pyrrolidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]ethylcarbamoylamino]methylphosphonic acid.

What is the SMILES notation for [2-[1-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]pyrrolidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]ethylcarbamoylamino]methylphosphonic acid?

The canonical SMILES for [2-[1-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]pyrrolidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]ethylcarbamoylamino]methylphosphonic acid is N#Cc1ccc(CCNC(=O)[C@@H]2CCCN2c2cc(N3CCC(CCNC(=O)NCP(=O)(O)O)CC3)nc(C(F)(F)F)n2)cc1.

What is the InChIKey of [2-[1-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]pyrrolidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]ethylcarbamoylamino]methylphosphonic acid?

The InChIKey is IDYLVWHRSGHGMY-QFIPXVFZSA-N. The full InChI is InChI=1S/C28H36F3N8O5P/c29-28(30,31)26-36-23(38-14-9-20(10-15-38)8-12-34-27(41)35-18-45(42,43)44)16-24(37-26)39-13-1-2-22(39)25(40)33-11-7-19-3-5-21(17-32)6-4-19/h3-6,16,20,22H,1-2,7-15,18H2,(H,33,40)(H2,34,35,41)(H2,42,43,44)/t22-/m0/s1.

What are the key properties of [2-[1-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]pyrrolidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]ethylcarbamoylamino]methylphosphonic acid?

[2-[1-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]pyrrolidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]ethylcarbamoylamino]methylphosphonic acid has a molecular weight of 652.62 g/mol, XLogP of 2.74, 11 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[1-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]pyrrolidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]ethylcarbamoylamino]methylphosphonic acid is sourced from PubChem (CID 145433302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).