(2R)-2-(2,5-difluorophenyl)-5-[2-(4-methylpiperazin-1-yl)sulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]oxan-3-amine

C21H28F2N6OS — CID 144959243

IUPAC(2R)-2-(2,5-difluorophenyl)-5-[2-(4-methylpiperazin-1-yl)sulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]oxan-3-amine
SMILESCN1CCN(Sn2cc3c(n2)CN(C2CO[C@H](c4cc(F)ccc4F)C(N)C2)C3)CC1
InChIInChI=1S/C21H28F2N6OS/c1-26-4-6-28(7-5-26)31-29-11-14-10-27(12-20(14)25-29)16-9-19(24)21(30-13-16)17-8-15(22)2-3-18(17)23/h2-3,8,11,16,19,21H,4-7,9-10,12-13,24H2,1H3/t16?,19?,21-/m1/s1
InChIKeyHARCAWDFOCZYDN-VFIGECHUSA-N
MW450.56 g/mol
LogP1.99
Rot. Bonds4

About (2R)-2-(2,5-difluorophenyl)-5-[2-(4-methylpiperazin-1-yl)sulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]oxan-3-amine

(2R)-2-(2,5-difluorophenyl)-5-[2-(4-methylpiperazin-1-yl)sulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]oxan-3-amine (PubChem CID 144959243) has the molecular formula C21H28F2N6OS and a molecular weight of 450.56 g/mol. Its IUPAC name is (2R)-2-(2,5-difluorophenyl)-5-[2-(4-methylpiperazin-1-yl)sulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]oxan-3-amine.

Molecular Properties

Compound Name(2R)-2-(2,5-difluorophenyl)-5-[2-(4-methylpiperazin-1-yl)sulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]oxan-3-amine
PubChem CID144959243
Molecular FormulaC21H28F2N6OS
Molecular Weight450.56 g/mol
Exact Mass450.20
IUPAC Name(2R)-2-(2,5-difluorophenyl)-5-[2-(4-methylpiperazin-1-yl)sulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]oxan-3-amine
SMILESCN1CCN(Sn2cc3c(n2)CN(C2CO[C@H](c4cc(F)ccc4F)C(N)C2)C3)CC1
InChIInChI=1S/C21H28F2N6OS/c1-26-4-6-28(7-5-26)31-29-11-14-10-27(12-20(14)25-29)16-9-19(24)21(30-13-16)17-8-15(22)2-3-18(17)23/h2-3,8,11,16,19,21H,4-7,9-10,12-13,24H2,1H3/t16?,19?,21-/m1/s1
InChIKeyHARCAWDFOCZYDN-VFIGECHUSA-N
XLogP1.99
TPSA62.79 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.56
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-(2,5-difluorophenyl)-5-[2-(4-methylsulfanylpiperazin-1-yl)sulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]oxan-3-amine
CID 144959245
(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)-2-(2,5-difluorophenyl)-5-[2-(trideuteriomethylsulfonyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]oxan-3-amine
CID 162641318
5-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-N,N-dimethyl-4,6-dihydropyrrolo[3,4-c]pyrazole-2-sulfonamide
CID 141473644
1-[[5-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]sulfonyl]azetidin-3-ol
CID 130288752
(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
(2R,3S)-5-(2-cyclopentylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-2-(2,5-difluorophenyl)oxan-3-amine
CID 153265981
(2S)-3-[5-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]-1,1,1-trifluoropropan-2-ol
CID 67964954
(2R,3S,5R)-2-(2,5-difluorophenyl)-5-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)oxan-3-amine
CID 90127826
1-[[5-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]sulfonyl]piperidin-3-one
CID 130289051
2-(2,5-difluorophenyl)-5-(1-methyl-2,3,4,6-tetrahydropyrrolo[2,3-c]pyrrol-5-yl)oxan-3-amine
CID 123288948
(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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(2,5-difluorophenyl)-5-[2-(4-methylpiperazin-1-yl)sulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]oxan-3-amine?
The IUPAC name of (2R)-2-(2,5-difluorophenyl)-5-[2-(4-methylpiperazin-1-yl)sulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]oxan-3-amine (CID 144959243) is (2R)-2-(2,5-difluorophenyl)-5-[2-(4-methylpiperazin-1-yl)sulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]oxan-3-amine.
What is the SMILES notation for (2R)-2-(2,5-difluorophenyl)-5-[2-(4-methylpiperazin-1-yl)sulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]oxan-3-amine?
The canonical SMILES for (2R)-2-(2,5-difluorophenyl)-5-[2-(4-methylpiperazin-1-yl)sulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]oxan-3-amine is CN1CCN(Sn2cc3c(n2)CN(C2CO[C@H](c4cc(F)ccc4F)C(N)C2)C3)CC1.
What is the InChIKey of (2R)-2-(2,5-difluorophenyl)-5-[2-(4-methylpiperazin-1-yl)sulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]oxan-3-amine?
The InChIKey is HARCAWDFOCZYDN-VFIGECHUSA-N. The full InChI is InChI=1S/C21H28F2N6OS/c1-26-4-6-28(7-5-26)31-29-11-14-10-27(12-20(14)25-29)16-9-19(24)21(30-13-16)17-8-15(22)2-3-18(17)23/h2-3,8,11,16,19,21H,4-7,9-10,12-13,24H2,1H3/t16?,19?,21-/m1/s1.
What are the key properties of (2R)-2-(2,5-difluorophenyl)-5-[2-(4-methylpiperazin-1-yl)sulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]oxan-3-amine?
(2R)-2-(2,5-difluorophenyl)-5-[2-(4-methylpiperazin-1-yl)sulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]oxan-3-amine has a molecular weight of 450.56 g/mol, XLogP of 1.99, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(2,5-difluorophenyl)-5-[2-(4-methylpiperazin-1-yl)sulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]oxan-3-amine is sourced from PubChem (CID 144959243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).