(2R,3S,5R,6S)-2-(2,5-difluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-6-(trifluoromethyl)oxan-3-amine

C17H17F5N4O — CID 144979077

IUPAC(2R,3S,5R,6S)-2-(2,5-difluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-6-(trifluoromethyl)oxan-3-amine
SMILESN[C@H]1C[C@@H](N2Cc3cn[nH]c3C2)[C@@H](C(F)(F)F)O[C@@H]1c1cc(F)ccc1F
InChIInChI=1S/C17H17F5N4O/c18-9-1-2-11(19)10(3-9)15-12(23)4-14(16(27-15)17(20,21)22)26-6-8-5-24-25-13(8)7-26/h1-3,5,12,14-16H,4,6-7,23H2,(H,24,25)/t12-,14+,15+,16-/m0/s1
InChIKeyXKDUABUTWWOKDW-XZDPQHSOSA-N
MW388.34 g/mol
LogP2.79
Rot. Bonds2

About (2R,3S,5R,6S)-2-(2,5-difluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-6-(trifluoromethyl)oxan-3-amine

(2R,3S,5R,6S)-2-(2,5-difluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-6-(trifluoromethyl)oxan-3-amine (PubChem CID 144979077) has the molecular formula C17H17F5N4O and a molecular weight of 388.34 g/mol. Its IUPAC name is (2R,3S,5R,6S)-2-(2,5-difluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-6-(trifluoromethyl)oxan-3-amine.

Molecular Properties

Compound Name(2R,3S,5R,6S)-2-(2,5-difluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-6-(trifluoromethyl)oxan-3-amine
PubChem CID144979077
Molecular FormulaC17H17F5N4O
Molecular Weight388.34 g/mol
Exact Mass388.13
IUPAC Name(2R,3S,5R,6S)-2-(2,5-difluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-6-(trifluoromethyl)oxan-3-amine
SMILESN[C@H]1C[C@@H](N2Cc3cn[nH]c3C2)[C@@H](C(F)(F)F)O[C@@H]1c1cc(F)ccc1F
InChIInChI=1S/C17H17F5N4O/c18-9-1-2-11(19)10(3-9)15-12(23)4-14(16(27-15)17(20,21)22)26-6-8-5-24-25-13(8)7-26/h1-3,5,12,14-16H,4,6-7,23H2,(H,24,25)/t12-,14+,15+,16-/m0/s1
InChIKeyXKDUABUTWWOKDW-XZDPQHSOSA-N
XLogP2.79
TPSA67.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.34
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2R,3S,5R,6S)-2-(2,5-difluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-6-(trifluoromethyl)oxan-3-amine with MolForge

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Related Compounds

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CID 46881821
(2R,3S,5R)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-2-(2,4,5-trifluorophenyl)oxan-3-amine
CID 73346174
(2R,3S,5R)-2-(2,5-difluorophenyl)-5-(2-propan-2-ylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)oxan-3-amine
CID 127035242
Desmethylsulfonyl-Omarigliptin
CID 24769723
(2R,3S,5R)-5-(2-cyclopropylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-2-(2,5-difluorophenyl)oxan-3-amine
CID 46209134
(2R,3S,5R)-5-(2-cyclopentylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-2-(2,5-difluorophenyl)oxan-3-amine
CID 46209244
(2R,3S,5R)-5-(1-cyclopropylsulfonyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)-2-(2,5-difluorophenyl)oxan-3-amine
CID 46209246
(2R,3S,5S)-2-(2,5-difluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)oxan-3-amine
CID 68845950
(2R,3S,5R)-2-(2,5-difluorophenyl)-5-methyl-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)oxan-3-amine
CID 72722440
(2R,3S,5R)-2-(2,5-difluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-5-methyloxan-3-amine
CID 73051661

Frequently Asked Questions

What is the IUPAC name of (2R,3S,5R,6S)-2-(2,5-difluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-6-(trifluoromethyl)oxan-3-amine?
The IUPAC name of (2R,3S,5R,6S)-2-(2,5-difluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-6-(trifluoromethyl)oxan-3-amine (CID 144979077) is (2R,3S,5R,6S)-2-(2,5-difluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-6-(trifluoromethyl)oxan-3-amine.
What is the SMILES notation for (2R,3S,5R,6S)-2-(2,5-difluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-6-(trifluoromethyl)oxan-3-amine?
The canonical SMILES for (2R,3S,5R,6S)-2-(2,5-difluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-6-(trifluoromethyl)oxan-3-amine is N[C@H]1C[C@@H](N2Cc3cn[nH]c3C2)[C@@H](C(F)(F)F)O[C@@H]1c1cc(F)ccc1F.
What is the InChIKey of (2R,3S,5R,6S)-2-(2,5-difluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-6-(trifluoromethyl)oxan-3-amine?
The InChIKey is XKDUABUTWWOKDW-XZDPQHSOSA-N. The full InChI is InChI=1S/C17H17F5N4O/c18-9-1-2-11(19)10(3-9)15-12(23)4-14(16(27-15)17(20,21)22)26-6-8-5-24-25-13(8)7-26/h1-3,5,12,14-16H,4,6-7,23H2,(H,24,25)/t12-,14+,15+,16-/m0/s1.
What are the key properties of (2R,3S,5R,6S)-2-(2,5-difluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-6-(trifluoromethyl)oxan-3-amine?
(2R,3S,5R,6S)-2-(2,5-difluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-6-(trifluoromethyl)oxan-3-amine has a molecular weight of 388.34 g/mol, XLogP of 2.79, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,5R,6S)-2-(2,5-difluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-6-(trifluoromethyl)oxan-3-amine is sourced from PubChem (CID 144979077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).