PLODJNKPEZHODA-QFIPXVFZSA-N

C₂₈H₃₇F₃N₆O₅S — CID 146217735

About PLODJNKPEZHODA-QFIPXVFZSA-N

PLODJNKPEZHODA-QFIPXVFZSA-N (PubChem CID 146217735) has the molecular formula C₂₈H₃₇F₃N₆O₅S and a molecular weight of 626.70 g/mol. Its IUPAC name is [4-[1-[6-[(2S)-2-(2-phenylethylcarbamoyl)pyrrolidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]butanoylamino]methanesulfonic acid.

Molecular Properties

• Compound Name: PLODJNKPEZHODA-QFIPXVFZSA-N
• PubChem CID: 146217735
• Molecular Formula: C₂₈H₃₇F₃N₆O₅S
• Molecular Weight: 626.70 g/mol
• Exact Mass: 626.25
• IUPAC Name: [4-[1-[6-[(2S)-2-(2-phenylethylcarbamoyl)pyrrolidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]butanoylamino]methanesulfonic acid
• SMILES: O=C(CCCC1CCN(c2cc(N3CCC[C@H]3C(=O)NCCc3ccccc3)nc(C(F)(F)F)n2)CC1)NCS(=O)(=O)O
• InChI: InChI=1S/C28H37F3N6O5S/c29-28(30,31)27-34-23(36-16-12-21(13-17-36)8-4-10-25(38)33-19-43(40,41)42)18-24(35-27)37-15-5-9-22(37)26(39)32-14-11-20-6-2-1-3-7-20/h1-3,6-7,18,21-22H,4-5,8-17,19H2,(H,32,39)(H,33,38)(H,40,41,42)/t22-/m0/s1
• InChIKey: PLODJNKPEZHODA-QFIPXVFZSA-N
• XLogP: 3.17
• TPSA: 144.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	626.70
LogP ≤ 5	3.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of PLODJNKPEZHODA-QFIPXVFZSA-N?

The IUPAC name of PLODJNKPEZHODA-QFIPXVFZSA-N (CID 146217735) is [4-[1-[6-[(2S)-2-(2-phenylethylcarbamoyl)pyrrolidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]butanoylamino]methanesulfonic acid.

What is the SMILES notation for PLODJNKPEZHODA-QFIPXVFZSA-N?

The canonical SMILES for PLODJNKPEZHODA-QFIPXVFZSA-N is O=C(CCCC1CCN(c2cc(N3CCC[C@H]3C(=O)NCCc3ccccc3)nc(C(F)(F)F)n2)CC1)NCS(=O)(=O)O.

What is the InChIKey of PLODJNKPEZHODA-QFIPXVFZSA-N?

The InChIKey is PLODJNKPEZHODA-QFIPXVFZSA-N. The full InChI is InChI=1S/C28H37F3N6O5S/c29-28(30,31)27-34-23(36-16-12-21(13-17-36)8-4-10-25(38)33-19-43(40,41)42)18-24(35-27)37-15-5-9-22(37)26(39)32-14-11-20-6-2-1-3-7-20/h1-3,6-7,18,21-22H,4-5,8-17,19H2,(H,32,39)(H,33,38)(H,40,41,42)/t22-/m0/s1.

What are the key properties of PLODJNKPEZHODA-QFIPXVFZSA-N?

PLODJNKPEZHODA-QFIPXVFZSA-N has a molecular weight of 626.70 g/mol, XLogP of 3.17, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for PLODJNKPEZHODA-QFIPXVFZSA-N is sourced from PubChem (CID 146217735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 146217735 — identifiers, structure, computed properties (public domain)

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