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

C16H17ClF2N4O — CID 73346173

IUPAC(2R,3S,5R)-2-(4-chloro-2,5-difluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)oxan-3-amine
SMILESN[C@H]1C[C@@H](N2Cc3cn[nH]c3C2)CO[C@@H]1c1cc(F)c(Cl)cc1F
InChIInChI=1S/C16H17ClF2N4O/c17-11-3-12(18)10(2-13(11)19)16-14(20)1-9(7-24-16)23-5-8-4-21-22-15(8)6-23/h2-4,9,14,16H,1,5-7,20H2,(H,21,22)/t9-,14+,16-/m1/s1
InChIKeyXIVCZWBCPGNTEN-WKFLNTIRSA-N
MW354.79 g/mol
LogP2.51
Rot. Bonds2

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

(2R,3S,5R)-2-(4-chloro-2,5-difluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)oxan-3-amine (PubChem CID 73346173) has the molecular formula C16H17ClF2N4O and a molecular weight of 354.79 g/mol. Its IUPAC name is (2R,3S,5R)-2-(4-chloro-2,5-difluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)oxan-3-amine.

Molecular Properties

Compound Name(2R,3S,5R)-2-(4-chloro-2,5-difluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)oxan-3-amine
PubChem CID73346173
Molecular FormulaC16H17ClF2N4O
Molecular Weight354.79 g/mol
Exact Mass354.11
IUPAC Name(2R,3S,5R)-2-(4-chloro-2,5-difluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)oxan-3-amine
SMILESN[C@H]1C[C@@H](N2Cc3cn[nH]c3C2)CO[C@@H]1c1cc(F)c(Cl)cc1F
InChIInChI=1S/C16H17ClF2N4O/c17-11-3-12(18)10(2-13(11)19)16-14(20)1-9(7-24-16)23-5-8-4-21-22-15(8)6-23/h2-4,9,14,16H,1,5-7,20H2,(H,21,22)/t9-,14+,16-/m1/s1
InChIKeyXIVCZWBCPGNTEN-WKFLNTIRSA-N
XLogP2.51
TPSA67.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.79
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Related Compounds

Omarigliptin
CID 46209133
(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
Desmethylsulfonyl-Omarigliptin
CID 24769723
(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
CID 118613771
CID 118613771
(2R,3R,4R,5S)-2-(2,5-difluorophenyl)-4-fluoro-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)oxan-3-amine
CID 141736944
(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
(2R,3S,5R)-2-(2-chloro-5-fluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)oxan-3-amine
CID 73349220
(2R,3S,5R)-2-(2,4-difluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)oxan-3-amine
CID 73350799
(2R,3S,5R)-2-(2-chlorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)oxan-3-amine
CID 73353758

Frequently Asked Questions

What is the IUPAC name of (2R,3S,5R)-2-(4-chloro-2,5-difluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)oxan-3-amine?
The IUPAC name of (2R,3S,5R)-2-(4-chloro-2,5-difluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)oxan-3-amine (CID 73346173) is (2R,3S,5R)-2-(4-chloro-2,5-difluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)oxan-3-amine.
What is the SMILES notation for (2R,3S,5R)-2-(4-chloro-2,5-difluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)oxan-3-amine?
The canonical SMILES for (2R,3S,5R)-2-(4-chloro-2,5-difluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)oxan-3-amine is N[C@H]1C[C@@H](N2Cc3cn[nH]c3C2)CO[C@@H]1c1cc(F)c(Cl)cc1F.
What is the InChIKey of (2R,3S,5R)-2-(4-chloro-2,5-difluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)oxan-3-amine?
The InChIKey is XIVCZWBCPGNTEN-WKFLNTIRSA-N. The full InChI is InChI=1S/C16H17ClF2N4O/c17-11-3-12(18)10(2-13(11)19)16-14(20)1-9(7-24-16)23-5-8-4-21-22-15(8)6-23/h2-4,9,14,16H,1,5-7,20H2,(H,21,22)/t9-,14+,16-/m1/s1.
What are the key properties of (2R,3S,5R)-2-(4-chloro-2,5-difluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)oxan-3-amine?
(2R,3S,5R)-2-(4-chloro-2,5-difluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)oxan-3-amine has a molecular weight of 354.79 g/mol, XLogP of 2.51, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,5R)-2-(4-chloro-2,5-difluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)oxan-3-amine is sourced from PubChem (CID 73346173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).