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

C18H23F2N5O3S — CID 127035742

IUPACN-[5-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1n[nH]c2c1CN([C@H]1CO[C@H](c3cc(F)ccc3F)[C@@H](N)C1)C2
InChIInChI=1S/C18H23F2N5O3S/c1-2-29(26,27)24-18-13-7-25(8-16(13)22-23-18)11-6-15(21)17(28-9-11)12-5-10(19)3-4-14(12)20/h3-5,11,15,17H,2,6-9,21H2,1H3,(H2,22,23,24)/t11-,15+,17-/m1/s1
InChIKeyJBSSUNQRJYADJR-XQAQDONZSA-N
MW427.48 g/mol
LogP1.62
Rot. Bonds5

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

N-[5-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]ethanesulfonamide (PubChem CID 127035742) has the molecular formula C18H23F2N5O3S and a molecular weight of 427.48 g/mol. Its IUPAC name is N-[5-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]ethanesulfonamide.

Molecular Properties

Compound NameN-[5-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]ethanesulfonamide
PubChem CID127035742
Molecular FormulaC18H23F2N5O3S
Molecular Weight427.48 g/mol
Exact Mass427.15
IUPAC NameN-[5-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1n[nH]c2c1CN([C@H]1CO[C@H](c3cc(F)ccc3F)[C@@H](N)C1)C2
InChIInChI=1S/C18H23F2N5O3S/c1-2-29(26,27)24-18-13-7-25(8-16(13)22-23-18)11-6-15(21)17(28-9-11)12-5-10(19)3-4-14(12)20/h3-5,11,15,17H,2,6-9,21H2,1H3,(H2,22,23,24)/t11-,15+,17-/m1/s1
InChIKeyJBSSUNQRJYADJR-XQAQDONZSA-N
XLogP1.62
TPSA113.34 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.48
LogP ≤ 51.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-[5-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]ethanesulfonamide 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 N-[5-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]ethanesulfonamide?
The IUPAC name of N-[5-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]ethanesulfonamide (CID 127035742) is N-[5-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]ethanesulfonamide.
What is the SMILES notation for N-[5-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]ethanesulfonamide?
The canonical SMILES for N-[5-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]ethanesulfonamide is CCS(=O)(=O)Nc1n[nH]c2c1CN([C@H]1CO[C@H](c3cc(F)ccc3F)[C@@H](N)C1)C2.
What is the InChIKey of N-[5-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]ethanesulfonamide?
The InChIKey is JBSSUNQRJYADJR-XQAQDONZSA-N. The full InChI is InChI=1S/C18H23F2N5O3S/c1-2-29(26,27)24-18-13-7-25(8-16(13)22-23-18)11-6-15(21)17(28-9-11)12-5-10(19)3-4-14(12)20/h3-5,11,15,17H,2,6-9,21H2,1H3,(H2,22,23,24)/t11-,15+,17-/m1/s1.
What are the key properties of N-[5-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]ethanesulfonamide?
N-[5-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]ethanesulfonamide has a molecular weight of 427.48 g/mol, XLogP of 1.62, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]ethanesulfonamide is sourced from PubChem (CID 127035742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).