2-[5-[(3R,5S)-5-amino-6-(2,4,5-trifluorophenyl)oxan-3-yl]-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl]acetamide

C18H20F3N5O2 — CID 67964995

IUPAC2-[5-[(3R,5S)-5-amino-6-(2,4,5-trifluorophenyl)oxan-3-yl]-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl]acetamide
SMILESNC(=O)Cn1ncc2c1CN([C@H]1COC(c3cc(F)c(F)cc3F)[C@@H](N)C1)C2
InChIInChI=1S/C18H20F3N5O2/c19-12-3-14(21)13(20)2-11(12)18-15(22)1-10(8-28-18)25-5-9-4-24-26(7-17(23)27)16(9)6-25/h2-4,10,15,18H,1,5-8,22H2,(H2,23,27)/t10-,15+,18?/m1/s1
InChIKeyXBGQDYDWJPTECJ-ZSBPYNMHSA-N
MW395.39 g/mol
LogP0.96
Rot. Bonds4

About 2-[5-[(3R,5S)-5-amino-6-(2,4,5-trifluorophenyl)oxan-3-yl]-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl]acetamide

2-[5-[(3R,5S)-5-amino-6-(2,4,5-trifluorophenyl)oxan-3-yl]-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl]acetamide (PubChem CID 67964995) has the molecular formula C18H20F3N5O2 and a molecular weight of 395.39 g/mol. Its IUPAC name is 2-[5-[(3R,5S)-5-amino-6-(2,4,5-trifluorophenyl)oxan-3-yl]-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl]acetamide.

Molecular Properties

Compound Name2-[5-[(3R,5S)-5-amino-6-(2,4,5-trifluorophenyl)oxan-3-yl]-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl]acetamide
PubChem CID67964995
Molecular FormulaC18H20F3N5O2
Molecular Weight395.39 g/mol
Exact Mass395.16
IUPAC Name2-[5-[(3R,5S)-5-amino-6-(2,4,5-trifluorophenyl)oxan-3-yl]-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl]acetamide
SMILESNC(=O)Cn1ncc2c1CN([C@H]1COC(c3cc(F)c(F)cc3F)[C@@H](N)C1)C2
InChIInChI=1S/C18H20F3N5O2/c19-12-3-14(21)13(20)2-11(12)18-15(22)1-10(8-28-18)25-5-9-4-24-26(7-17(23)27)16(9)6-25/h2-4,10,15,18H,1,5-8,22H2,(H2,23,27)/t10-,15+,18?/m1/s1
InChIKeyXBGQDYDWJPTECJ-ZSBPYNMHSA-N
XLogP0.96
TPSA99.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.39
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[5-[(3R,5S)-5-amino-6-(2,4,5-trifluorophenyl)oxan-3-yl]-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(3R,5S)-5-amino-6-(2,4,5-trifluorophenyl)oxan-3-yl]-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl]acetamide?
The IUPAC name of 2-[5-[(3R,5S)-5-amino-6-(2,4,5-trifluorophenyl)oxan-3-yl]-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl]acetamide (CID 67964995) is 2-[5-[(3R,5S)-5-amino-6-(2,4,5-trifluorophenyl)oxan-3-yl]-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl]acetamide.
What is the SMILES notation for 2-[5-[(3R,5S)-5-amino-6-(2,4,5-trifluorophenyl)oxan-3-yl]-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl]acetamide?
The canonical SMILES for 2-[5-[(3R,5S)-5-amino-6-(2,4,5-trifluorophenyl)oxan-3-yl]-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl]acetamide is NC(=O)Cn1ncc2c1CN([C@H]1COC(c3cc(F)c(F)cc3F)[C@@H](N)C1)C2.
What is the InChIKey of 2-[5-[(3R,5S)-5-amino-6-(2,4,5-trifluorophenyl)oxan-3-yl]-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl]acetamide?
The InChIKey is XBGQDYDWJPTECJ-ZSBPYNMHSA-N. The full InChI is InChI=1S/C18H20F3N5O2/c19-12-3-14(21)13(20)2-11(12)18-15(22)1-10(8-28-18)25-5-9-4-24-26(7-17(23)27)16(9)6-25/h2-4,10,15,18H,1,5-8,22H2,(H2,23,27)/t10-,15+,18?/m1/s1.
What are the key properties of 2-[5-[(3R,5S)-5-amino-6-(2,4,5-trifluorophenyl)oxan-3-yl]-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl]acetamide?
2-[5-[(3R,5S)-5-amino-6-(2,4,5-trifluorophenyl)oxan-3-yl]-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl]acetamide has a molecular weight of 395.39 g/mol, XLogP of 0.96, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(3R,5S)-5-amino-6-(2,4,5-trifluorophenyl)oxan-3-yl]-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl]acetamide is sourced from PubChem (CID 67964995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).