(3S)-5-(2-cyclopropylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-2-(2,4,5-trifluorophenyl)oxan-3-amine

C19H21F3N4O3S — CID 129045742

IUPAC(3S)-5-(2-cyclopropylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-2-(2,4,5-trifluorophenyl)oxan-3-amine
SMILESN[C@H]1CC(N2Cc3cn(S(=O)(=O)C4CC4)nc3C2)COC1c1cc(F)c(F)cc1F
InChIInChI=1S/C19H21F3N4O3S/c20-14-5-16(22)15(21)4-13(14)19-17(23)3-11(9-29-19)25-6-10-7-26(24-18(10)8-25)30(27,28)12-1-2-12/h4-5,7,11-12,17,19H,1-3,6,8-9,23H2/t11?,17-,19?/m0/s1
InChIKeyAWJGMPKHYSURMN-WILKRBQNSA-N
MW442.46 g/mol
LogP1.81
Rot. Bonds4

About (3S)-5-(2-cyclopropylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-2-(2,4,5-trifluorophenyl)oxan-3-amine

(3S)-5-(2-cyclopropylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-2-(2,4,5-trifluorophenyl)oxan-3-amine (PubChem CID 129045742) has the molecular formula C19H21F3N4O3S and a molecular weight of 442.46 g/mol. Its IUPAC name is (3S)-5-(2-cyclopropylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-2-(2,4,5-trifluorophenyl)oxan-3-amine.

Molecular Properties

Compound Name(3S)-5-(2-cyclopropylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-2-(2,4,5-trifluorophenyl)oxan-3-amine
PubChem CID129045742
Molecular FormulaC19H21F3N4O3S
Molecular Weight442.46 g/mol
Exact Mass442.13
IUPAC Name(3S)-5-(2-cyclopropylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-2-(2,4,5-trifluorophenyl)oxan-3-amine
SMILESN[C@H]1CC(N2Cc3cn(S(=O)(=O)C4CC4)nc3C2)COC1c1cc(F)c(F)cc1F
InChIInChI=1S/C19H21F3N4O3S/c20-14-5-16(22)15(21)4-13(14)19-17(23)3-11(9-29-19)25-6-10-7-26(24-18(10)8-25)30(27,28)12-1-2-12/h4-5,7,11-12,17,19H,1-3,6,8-9,23H2/t11?,17-,19?/m0/s1
InChIKeyAWJGMPKHYSURMN-WILKRBQNSA-N
XLogP1.81
TPSA90.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.46
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

(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)-5-(2-cyclopropylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-2-(2,4,5-trifluorophenyl)oxan-3-yl]carbamic acid
CID 66810530
(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
[(2S,3S,5R)-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-2-(2,4,5-trifluorophenyl)oxan-3-yl]carbamic acid
CID 66810547
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
(2R,3S,5R)-5-(2-cyclopropylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-2-(2,5-difluorophenyl)piperidin-3-amine
CID 51039884
(3S,5S)-5-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)-2-(2,4,5-trifluorophenyl)oxan-3-amine
CID 58986224
(2R,3S,5R)-5-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)-2-(2,4,5-trifluorophenyl)oxan-3-amine
CID 16747667
(2R,3S,5R)-5-[2-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-(2,4,5-trifluorophenyl)oxan-3-amine
CID 16725327

Frequently Asked Questions

What is the IUPAC name of (3S)-5-(2-cyclopropylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-2-(2,4,5-trifluorophenyl)oxan-3-amine?
The IUPAC name of (3S)-5-(2-cyclopropylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-2-(2,4,5-trifluorophenyl)oxan-3-amine (CID 129045742) is (3S)-5-(2-cyclopropylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-2-(2,4,5-trifluorophenyl)oxan-3-amine.
What is the SMILES notation for (3S)-5-(2-cyclopropylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-2-(2,4,5-trifluorophenyl)oxan-3-amine?
The canonical SMILES for (3S)-5-(2-cyclopropylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-2-(2,4,5-trifluorophenyl)oxan-3-amine is N[C@H]1CC(N2Cc3cn(S(=O)(=O)C4CC4)nc3C2)COC1c1cc(F)c(F)cc1F.
What is the InChIKey of (3S)-5-(2-cyclopropylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-2-(2,4,5-trifluorophenyl)oxan-3-amine?
The InChIKey is AWJGMPKHYSURMN-WILKRBQNSA-N. The full InChI is InChI=1S/C19H21F3N4O3S/c20-14-5-16(22)15(21)4-13(14)19-17(23)3-11(9-29-19)25-6-10-7-26(24-18(10)8-25)30(27,28)12-1-2-12/h4-5,7,11-12,17,19H,1-3,6,8-9,23H2/t11?,17-,19?/m0/s1.
What are the key properties of (3S)-5-(2-cyclopropylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-2-(2,4,5-trifluorophenyl)oxan-3-amine?
(3S)-5-(2-cyclopropylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-2-(2,4,5-trifluorophenyl)oxan-3-amine has a molecular weight of 442.46 g/mol, XLogP of 1.81, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5-(2-cyclopropylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-2-(2,4,5-trifluorophenyl)oxan-3-amine is sourced from PubChem (CID 129045742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).