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]-1H-imidazole-5-sulfonamide

C19H21F2N7O3S — CID 127035569

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]-1H-imidazole-5-sulfonamide
SMILESN[C@H]1C[C@@H](N2Cc3[nH]nc(NS(=O)(=O)c4cnc[nH]4)c3C2)CO[C@@H]1c1cc(F)ccc1F
InChIInChI=1S/C19H21F2N7O3S/c20-10-1-2-14(21)12(3-10)18-15(22)4-11(8-31-18)28-6-13-16(7-28)25-26-19(13)27-32(29,30)17-5-23-9-24-17/h1-3,5,9,11,15,18H,4,6-8,22H2,(H,23,24)(H2,25,26,27)/t11-,15+,18-/m1/s1
InChIKeyOBFQSMGSTYZEFW-DJCROIMJSA-N
MW465.49 g/mol
LogP1.38
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]-1H-imidazole-5-sulfonamide

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]-1H-imidazole-5-sulfonamide (PubChem CID 127035569) has the molecular formula C19H21F2N7O3S and a molecular weight of 465.49 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]-1H-imidazole-5-sulfonamide.

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]-1H-imidazole-5-sulfonamide
PubChem CID127035569
Molecular FormulaC19H21F2N7O3S
Molecular Weight465.49 g/mol
Exact Mass465.14
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]-1H-imidazole-5-sulfonamide
SMILESN[C@H]1C[C@@H](N2Cc3[nH]nc(NS(=O)(=O)c4cnc[nH]4)c3C2)CO[C@@H]1c1cc(F)ccc1F
InChIInChI=1S/C19H21F2N7O3S/c20-10-1-2-14(21)12(3-10)18-15(22)4-11(8-31-18)28-6-13-16(7-28)25-26-19(13)27-32(29,30)17-5-23-9-24-17/h1-3,5,9,11,15,18H,4,6-8,22H2,(H,23,24)(H2,25,26,27)/t11-,15+,18-/m1/s1
InChIKeyOBFQSMGSTYZEFW-DJCROIMJSA-N
XLogP1.38
TPSA142.02 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.49
LogP ≤ 51.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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]-1H-imidazole-5-sulfonamide with MolForge

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Related Compounds

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]propanamide
CID 127035376
5-[5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-3-carbonitrile
CID 123229251
(2R,3S,5R)-2-(2,5-difluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)oxan-3-amine;dihydrochloride
CID 25205613
2-(2,5-difluorophenyl)-5-[5-(4-fluorophenyl)sulfonyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]oxan-3-amine
CID 123741205
cyclopentanethiol;(2R)-2-(2,5-difluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)oxan-3-amine
CID 144979076
(2R,3S,5R)-2-(2,5-difluorophenyl)-5-(1-ethylsulfonyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)oxan-3-amine
CID 171345845
5-[(5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-2-carboxamide
CID 144979188
(2R,3S,5R)-2-(2,5-difluorophenyl)-5-(2-methyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl)oxan-3-amine
CID 90127802
5-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-2-carbaldehyde
CID 90127715
(2R,3S,5S)-2-(2,5-difluorophenyl)-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)oxan-3-amine
CID 124583488
(2R,3S,5R)-2-(2,5-difluorophenyl)-5-[1-(trifluoromethylsulfonyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]oxan-3-amine
CID 171342630
(2R,3S)-5-(2-cyclopentylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-2-(2,5-difluorophenyl)oxan-3-amine
CID 153265981

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]-1H-imidazole-5-sulfonamide?
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]-1H-imidazole-5-sulfonamide (CID 127035569) 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]-1H-imidazole-5-sulfonamide.
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]-1H-imidazole-5-sulfonamide?
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]-1H-imidazole-5-sulfonamide is N[C@H]1C[C@@H](N2Cc3[nH]nc(NS(=O)(=O)c4cnc[nH]4)c3C2)CO[C@@H]1c1cc(F)ccc1F.
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]-1H-imidazole-5-sulfonamide?
The InChIKey is OBFQSMGSTYZEFW-DJCROIMJSA-N. The full InChI is InChI=1S/C19H21F2N7O3S/c20-10-1-2-14(21)12(3-10)18-15(22)4-11(8-31-18)28-6-13-16(7-28)25-26-19(13)27-32(29,30)17-5-23-9-24-17/h1-3,5,9,11,15,18H,4,6-8,22H2,(H,23,24)(H2,25,26,27)/t11-,15+,18-/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]-1H-imidazole-5-sulfonamide?
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]-1H-imidazole-5-sulfonamide has a molecular weight of 465.49 g/mol, XLogP of 1.38, 5 rotatable bonds, 4 hydrogen bond donors, and 7 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]-1H-imidazole-5-sulfonamide is sourced from PubChem (CID 127035569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).