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

C16H18ClFN4O — CID 73349220

IUPAC(2R,3S,5R)-2-(2-chloro-5-fluorophenyl)-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)ccc1Cl
InChIInChI=1S/C16H18ClFN4O/c17-13-2-1-10(18)3-12(13)16-14(19)4-11(8-23-16)22-6-9-5-20-21-15(9)7-22/h1-3,5,11,14,16H,4,6-8,19H2,(H,20,21)/t11-,14+,16-/m1/s1
InChIKeyFUFTZOFPITXZJS-DIOULYMOSA-N
MW336.80 g/mol
LogP2.38
Rot. Bonds2

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

(2R,3S,5R)-2-(2-chloro-5-fluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)oxan-3-amine (PubChem CID 73349220) has the molecular formula C16H18ClFN4O and a molecular weight of 336.80 g/mol. Its IUPAC name is (2R,3S,5R)-2-(2-chloro-5-fluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)oxan-3-amine.

Molecular Properties

Compound Name(2R,3S,5R)-2-(2-chloro-5-fluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)oxan-3-amine
PubChem CID73349220
Molecular FormulaC16H18ClFN4O
Molecular Weight336.80 g/mol
Exact Mass336.12
IUPAC Name(2R,3S,5R)-2-(2-chloro-5-fluorophenyl)-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)ccc1Cl
InChIInChI=1S/C16H18ClFN4O/c17-13-2-1-10(18)3-12(13)16-14(19)4-11(8-23-16)22-6-9-5-20-21-15(9)7-22/h1-3,5,11,14,16H,4,6-8,19H2,(H,20,21)/t11-,14+,16-/m1/s1
InChIKeyFUFTZOFPITXZJS-DIOULYMOSA-N
XLogP2.38
TPSA67.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.80
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,5R)-2-(2-chloro-5-fluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)oxan-3-amine?
The IUPAC name of (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) is (2R,3S,5R)-2-(2-chloro-5-fluorophenyl)-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-(2-chloro-5-fluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)oxan-3-amine?
The canonical SMILES for (2R,3S,5R)-2-(2-chloro-5-fluorophenyl)-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)ccc1Cl.
What is the InChIKey of (2R,3S,5R)-2-(2-chloro-5-fluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)oxan-3-amine?
The InChIKey is FUFTZOFPITXZJS-DIOULYMOSA-N. The full InChI is InChI=1S/C16H18ClFN4O/c17-13-2-1-10(18)3-12(13)16-14(19)4-11(8-23-16)22-6-9-5-20-21-15(9)7-22/h1-3,5,11,14,16H,4,6-8,19H2,(H,20,21)/t11-,14+,16-/m1/s1.
What are the key properties of (2R,3S,5R)-2-(2-chloro-5-fluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)oxan-3-amine?
(2R,3S,5R)-2-(2-chloro-5-fluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)oxan-3-amine has a molecular weight of 336.80 g/mol, XLogP of 2.38, 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-(2-chloro-5-fluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)oxan-3-amine is sourced from PubChem (CID 73349220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).