(2R)-2-(2,5-difluorophenyl)-5-(2-methylsulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-N-phosphanyl-6-(trifluoromethyl)oxan-3-amine

C18H20F5N4OPS — CID 145406231

About (2R)-2-(2,5-difluorophenyl)-5-(2-methylsulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-N-phosphanyl-6-(trifluoromethyl)oxan-3-amine

(2R)-2-(2,5-difluorophenyl)-5-(2-methylsulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-N-phosphanyl-6-(trifluoromethyl)oxan-3-amine (PubChem CID 145406231) has the molecular formula C18H20F5N4OPS and a molecular weight of 466.42 g/mol. Its IUPAC name is (2R)-2-(2,5-difluorophenyl)-5-(2-methylsulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-N-phosphanyl-6-(trifluoromethyl)oxan-3-amine.

Molecular Properties

• Compound Name: (2R)-2-(2,5-difluorophenyl)-5-(2-methylsulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-N-phosphanyl-6-(trifluoromethyl)oxan-3-amine
• PubChem CID: 145406231
• Molecular Formula: C18H20F5N4OPS
• Molecular Weight: 466.42 g/mol
• Exact Mass: 466.10
• IUPAC Name: (2R)-2-(2,5-difluorophenyl)-5-(2-methylsulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-N-phosphanyl-6-(trifluoromethyl)oxan-3-amine
• SMILES: CSn1cc2c(n1)CN(C1CC(NP)[C@@H](c3cc(F)ccc3F)OC1C(F)(F)F)C2
• InChI: InChI=1S/C18H20F5N4OPS/c1-30-27-7-9-6-26(8-14(9)24-27)15-5-13(25-29)16(28-17(15)18(21,22)23)11-4-10(19)2-3-12(11)20/h2-4,7,13,15-17,25H,5-6,8,29H2,1H3/t13?,15?,16-,17?/m1/s1
• InChIKey: WNHXNBHLLHSXDZ-XOJNLIDHSA-N
• XLogP: 3.81
• TPSA: 42.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	466.42
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(2,5-difluorophenyl)-5-(2-methylsulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-N-phosphanyl-6-(trifluoromethyl)oxan-3-amine?

The IUPAC name of (2R)-2-(2,5-difluorophenyl)-5-(2-methylsulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-N-phosphanyl-6-(trifluoromethyl)oxan-3-amine (CID 145406231) is (2R)-2-(2,5-difluorophenyl)-5-(2-methylsulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-N-phosphanyl-6-(trifluoromethyl)oxan-3-amine.

What is the SMILES notation for (2R)-2-(2,5-difluorophenyl)-5-(2-methylsulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-N-phosphanyl-6-(trifluoromethyl)oxan-3-amine?

The canonical SMILES for (2R)-2-(2,5-difluorophenyl)-5-(2-methylsulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-N-phosphanyl-6-(trifluoromethyl)oxan-3-amine is CSn1cc2c(n1)CN(C1CC(NP)[C@@H](c3cc(F)ccc3F)OC1C(F)(F)F)C2.

What is the InChIKey of (2R)-2-(2,5-difluorophenyl)-5-(2-methylsulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-N-phosphanyl-6-(trifluoromethyl)oxan-3-amine?

The InChIKey is WNHXNBHLLHSXDZ-XOJNLIDHSA-N. The full InChI is InChI=1S/C18H20F5N4OPS/c1-30-27-7-9-6-26(8-14(9)24-27)15-5-13(25-29)16(28-17(15)18(21,22)23)11-4-10(19)2-3-12(11)20/h2-4,7,13,15-17,25H,5-6,8,29H2,1H3/t13?,15?,16-,17?/m1/s1.

What are the key properties of (2R)-2-(2,5-difluorophenyl)-5-(2-methylsulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-N-phosphanyl-6-(trifluoromethyl)oxan-3-amine?

(2R)-2-(2,5-difluorophenyl)-5-(2-methylsulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-N-phosphanyl-6-(trifluoromethyl)oxan-3-amine has a molecular weight of 466.42 g/mol, XLogP of 3.81, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-(2,5-difluorophenyl)-5-(2-methylsulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-N-phosphanyl-6-(trifluoromethyl)oxan-3-amine is sourced from PubChem (CID 145406231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).