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

C21H28F2N4OS — CID 144979076

IUPACcyclopentanethiol;(2R)-2-(2,5-difluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)oxan-3-amine
SMILESNC1CC(N2Cc3cn[nH]c3C2)CO[C@@H]1c1cc(F)ccc1F.SC1CCCC1
InChIInChI=1S/C16H18F2N4O.C5H10S/c17-10-1-2-13(18)12(3-10)16-14(19)4-11(8-23-16)22-6-9-5-20-21-15(9)7-22;6-5-3-1-2-4-5/h1-3,5,11,14,16H,4,6-8,19H2,(H,20,21);5-6H,1-4H2/t11?,14?,16-;/m1./s1
InChIKeyKYISSKLYLCKBLW-OMINDRNZSA-N
MW422.55 g/mol
LogP3.72
Rot. Bonds2

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

cyclopentanethiol;(2R)-2-(2,5-difluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)oxan-3-amine (PubChem CID 144979076) has the molecular formula C21H28F2N4OS and a molecular weight of 422.55 g/mol. Its IUPAC name is cyclopentanethiol;(2R)-2-(2,5-difluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)oxan-3-amine.

Molecular Properties

Compound Namecyclopentanethiol;(2R)-2-(2,5-difluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)oxan-3-amine
PubChem CID144979076
Molecular FormulaC21H28F2N4OS
Molecular Weight422.55 g/mol
Exact Mass422.20
IUPAC Namecyclopentanethiol;(2R)-2-(2,5-difluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)oxan-3-amine
SMILESNC1CC(N2Cc3cn[nH]c3C2)CO[C@@H]1c1cc(F)ccc1F.SC1CCCC1
InChIInChI=1S/C16H18F2N4O.C5H10S/c17-10-1-2-13(18)12(3-10)16-14(19)4-11(8-23-16)22-6-9-5-20-21-15(9)7-22;6-5-3-1-2-4-5/h1-3,5,11,14,16H,4,6-8,19H2,(H,20,21);5-6H,1-4H2/t11?,14?,16-;/m1./s1
InChIKeyKYISSKLYLCKBLW-OMINDRNZSA-N
XLogP3.72
TPSA67.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.55
LogP ≤ 53.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(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
(3S,5R)-2-(2,5-difluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)piperidin-3-amine
CID 67977949
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)-5-(2-cyclopentylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-2-(2,5-difluorophenyl)oxan-3-amine
CID 153265981
(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
tert-butyl N-[(2R,5R)-2-(2,5-difluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)oxan-3-yl]carbamate
CID 144500083
(2R,3S,5R)-2-(2,5-difluorophenyl)-5-[1-(trifluoromethylsulfonyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]oxan-3-amine
CID 171342630
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-(1-ethylsulfonyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)oxan-3-amine
CID 171345845
(3S,5R)-1-benzyl-2-(2,5-difluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)piperidin-3-amine
CID 58431789
1,4-difluorobenzene;5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)oxan-3-amine
CID 143750776
(2R,3S,5S)-2-(2,5-difluorophenyl)-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)oxan-3-amine
CID 124583488

Frequently Asked Questions

What is the IUPAC name of cyclopentanethiol;(2R)-2-(2,5-difluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)oxan-3-amine?
The IUPAC name of cyclopentanethiol;(2R)-2-(2,5-difluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)oxan-3-amine (CID 144979076) is cyclopentanethiol;(2R)-2-(2,5-difluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)oxan-3-amine.
What is the SMILES notation for cyclopentanethiol;(2R)-2-(2,5-difluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)oxan-3-amine?
The canonical SMILES for cyclopentanethiol;(2R)-2-(2,5-difluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)oxan-3-amine is NC1CC(N2Cc3cn[nH]c3C2)CO[C@@H]1c1cc(F)ccc1F.SC1CCCC1.
What is the InChIKey of cyclopentanethiol;(2R)-2-(2,5-difluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)oxan-3-amine?
The InChIKey is KYISSKLYLCKBLW-OMINDRNZSA-N. The full InChI is InChI=1S/C16H18F2N4O.C5H10S/c17-10-1-2-13(18)12(3-10)16-14(19)4-11(8-23-16)22-6-9-5-20-21-15(9)7-22;6-5-3-1-2-4-5/h1-3,5,11,14,16H,4,6-8,19H2,(H,20,21);5-6H,1-4H2/t11?,14?,16-;/m1./s1.
What are the key properties of cyclopentanethiol;(2R)-2-(2,5-difluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)oxan-3-amine?
cyclopentanethiol;(2R)-2-(2,5-difluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)oxan-3-amine has a molecular weight of 422.55 g/mol, XLogP of 3.72, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentanethiol;(2R)-2-(2,5-difluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)oxan-3-amine is sourced from PubChem (CID 144979076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).