(3S,5S)-3-[[4-[2-[4-(benzylsulfonylamino)-2,3,5-trifluorophenoxy]-3-pyridinyl]pyrimidin-2-yl]amino]-5-fluoropiperidine-1-carboxylic acid

C28H24F4N6O5S — CID 175122212

About (3S,5S)-3-[[4-[2-[4-(benzylsulfonylamino)-2,3,5-trifluorophenoxy]-3-pyridinyl]pyrimidin-2-yl]amino]-5-fluoropiperidine-1-carboxylic acid

(3S,5S)-3-[[4-[2-[4-(benzylsulfonylamino)-2,3,5-trifluorophenoxy]-3-pyridinyl]pyrimidin-2-yl]amino]-5-fluoropiperidine-1-carboxylic acid (PubChem CID 175122212) has the molecular formula C28H24F4N6O5S and a molecular weight of 632.60 g/mol. Its IUPAC name is (3S,5S)-3-[[4-[2-[4-(benzylsulfonylamino)-2,3,5-trifluorophenoxy]-3-pyridinyl]pyrimidin-2-yl]amino]-5-fluoropiperidine-1-carboxylic acid.

Molecular Properties

• Compound Name: (3S,5S)-3-[[4-[2-[4-(benzylsulfonylamino)-2,3,5-trifluorophenoxy]-3-pyridinyl]pyrimidin-2-yl]amino]-5-fluoropiperidine-1-carboxylic acid
• PubChem CID: 175122212
• Molecular Formula: C28H24F4N6O5S
• Molecular Weight: 632.60 g/mol
• Exact Mass: 632.15
• IUPAC Name: (3S,5S)-3-[[4-[2-[4-(benzylsulfonylamino)-2,3,5-trifluorophenoxy]-3-pyridinyl]pyrimidin-2-yl]amino]-5-fluoropiperidine-1-carboxylic acid
• SMILES: O=C(O)N1C[C@@H](F)C[C@H](Nc2nccc(-c3cccnc3Oc3cc(F)c(NS(=O)(=O)Cc4ccccc4)c(F)c3F)n2)C1
• InChI: InChI=1S/C28H24F4N6O5S/c29-17-11-18(14-38(13-17)28(39)40)35-27-34-10-8-21(36-27)19-7-4-9-33-26(19)43-22-12-20(30)25(24(32)23(22)31)37-44(41,42)15-16-5-2-1-3-6-16/h1-10,12,17-18,37H,11,13-15H2,(H,39,40)(H,34,35,36)/t17-,18-/m0/s1
• InChIKey: NGBAOEOOTOAPQF-ROUUACIJSA-N
• XLogP: 5.19
• TPSA: 146.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.60
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S,5S)-3-[[4-[2-[4-(benzylsulfonylamino)-2,3,5-trifluorophenoxy]-3-pyridinyl]pyrimidin-2-yl]amino]-5-fluoropiperidine-1-carboxylic acid?

The IUPAC name of (3S,5S)-3-[[4-[2-[4-(benzylsulfonylamino)-2,3,5-trifluorophenoxy]-3-pyridinyl]pyrimidin-2-yl]amino]-5-fluoropiperidine-1-carboxylic acid (CID 175122212) is (3S,5S)-3-[[4-[2-[4-(benzylsulfonylamino)-2,3,5-trifluorophenoxy]-3-pyridinyl]pyrimidin-2-yl]amino]-5-fluoropiperidine-1-carboxylic acid.

What is the SMILES notation for (3S,5S)-3-[[4-[2-[4-(benzylsulfonylamino)-2,3,5-trifluorophenoxy]-3-pyridinyl]pyrimidin-2-yl]amino]-5-fluoropiperidine-1-carboxylic acid?

The canonical SMILES for (3S,5S)-3-[[4-[2-[4-(benzylsulfonylamino)-2,3,5-trifluorophenoxy]-3-pyridinyl]pyrimidin-2-yl]amino]-5-fluoropiperidine-1-carboxylic acid is O=C(O)N1C[C@@H](F)C[C@H](Nc2nccc(-c3cccnc3Oc3cc(F)c(NS(=O)(=O)Cc4ccccc4)c(F)c3F)n2)C1.

What is the InChIKey of (3S,5S)-3-[[4-[2-[4-(benzylsulfonylamino)-2,3,5-trifluorophenoxy]-3-pyridinyl]pyrimidin-2-yl]amino]-5-fluoropiperidine-1-carboxylic acid?

The InChIKey is NGBAOEOOTOAPQF-ROUUACIJSA-N. The full InChI is InChI=1S/C28H24F4N6O5S/c29-17-11-18(14-38(13-17)28(39)40)35-27-34-10-8-21(36-27)19-7-4-9-33-26(19)43-22-12-20(30)25(24(32)23(22)31)37-44(41,42)15-16-5-2-1-3-6-16/h1-10,12,17-18,37H,11,13-15H2,(H,39,40)(H,34,35,36)/t17-,18-/m0/s1.

What are the key properties of (3S,5S)-3-[[4-[2-[4-(benzylsulfonylamino)-2,3,5-trifluorophenoxy]-3-pyridinyl]pyrimidin-2-yl]amino]-5-fluoropiperidine-1-carboxylic acid?

(3S,5S)-3-[[4-[2-[4-(benzylsulfonylamino)-2,3,5-trifluorophenoxy]-3-pyridinyl]pyrimidin-2-yl]amino]-5-fluoropiperidine-1-carboxylic acid has a molecular weight of 632.60 g/mol, XLogP of 5.19, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,5S)-3-[[4-[2-[4-(benzylsulfonylamino)-2,3,5-trifluorophenoxy]-3-pyridinyl]pyrimidin-2-yl]amino]-5-fluoropiperidine-1-carboxylic acid is sourced from PubChem (CID 175122212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).