(3S,5R)-1-methyl-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-2-(2,4,5-trifluorophenyl)piperidin-3-amine

C18H22F3N5O2S — CID 91808783

IUPAC(3S,5R)-1-methyl-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-2-(2,4,5-trifluorophenyl)piperidin-3-amine
SMILESCN1C[C@H](N2Cc3cn(S(C)(=O)=O)nc3C2)C[C@H](N)C1c1cc(F)c(F)cc1F
InChIInChI=1S/C18H22F3N5O2S/c1-24-8-11(25-6-10-7-26(29(2,27)28)23-17(10)9-25)3-16(22)18(24)12-4-14(20)15(21)5-13(12)19/h4-5,7,11,16,18H,3,6,8-9,22H2,1-2H3/t11-,16+,18?/m1/s1
InChIKeyPXWNVWRPDHAUBO-HJHRRKNKSA-N
MW429.47 g/mol
LogP1.20
Rot. Bonds3

About (3S,5R)-1-methyl-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-2-(2,4,5-trifluorophenyl)piperidin-3-amine

(3S,5R)-1-methyl-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-2-(2,4,5-trifluorophenyl)piperidin-3-amine (PubChem CID 91808783) has the molecular formula C18H22F3N5O2S and a molecular weight of 429.47 g/mol. Its IUPAC name is (3S,5R)-1-methyl-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-2-(2,4,5-trifluorophenyl)piperidin-3-amine.

Molecular Properties

Compound Name(3S,5R)-1-methyl-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-2-(2,4,5-trifluorophenyl)piperidin-3-amine
PubChem CID91808783
Molecular FormulaC18H22F3N5O2S
Molecular Weight429.47 g/mol
Exact Mass429.14
IUPAC Name(3S,5R)-1-methyl-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-2-(2,4,5-trifluorophenyl)piperidin-3-amine
SMILESCN1C[C@H](N2Cc3cn(S(C)(=O)=O)nc3C2)C[C@H](N)C1c1cc(F)c(F)cc1F
InChIInChI=1S/C18H22F3N5O2S/c1-24-8-11(25-6-10-7-26(29(2,27)28)23-17(10)9-25)3-16(22)18(24)12-4-14(20)15(21)5-13(12)19/h4-5,7,11,16,18H,3,6,8-9,22H2,1-2H3/t11-,16+,18?/m1/s1
InChIKeyPXWNVWRPDHAUBO-HJHRRKNKSA-N
XLogP1.20
TPSA84.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.47
LogP ≤ 51.20
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

(3S,5R)-5-(2-cyclopropylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-2-(2,4,5-trifluorophenyl)piperidin-3-amine
CID 67977920
(3S,5R)-2-(2,5-difluorophenyl)-1-[(2S)-2-fluoropropyl]-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)piperidin-3-amine
CID 67977924
US8853212, DDP-4 Inhibitor 9
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US8853212, DDP-4 Inhibitor 7
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US8853212, DDP-4 Inhibitor 2
CID 53374925
(2R,3S,5R)-2-(2,5-difluorophenyl)-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)thiepan-3-amine
CID 54674122
(3S,5R)-2-(2,5-difluorophenyl)-1-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-5-(4,6-dihydro-1H-pyrrolo[3,4-c]pyrazol-5-yl)piperidin-3-amine
CID 67977921
(3S,5S)-2-(2,5-difluorophenyl)-1-methylsulfonyl-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)piperidin-3-amine
CID 67977922
2-[(3S,5R)-3-amino-2-(2,5-difluorophenyl)-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)piperidin-1-yl]ethanol
CID 67977923
(3S,5S)-2-(2,5-difluorophenyl)-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-1-(1H-pyrazol-4-ylmethyl)piperidin-3-amine
CID 67977928
(3S,5R)-2-(2,5-difluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-1-(1H-pyrazol-4-ylmethyl)piperidin-3-amine
CID 67977931
(3S,5R)-2-(2,5-difluorophenyl)-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)piperidin-3-amine
CID 67977932

Frequently Asked Questions

What is the IUPAC name of (3S,5R)-1-methyl-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-2-(2,4,5-trifluorophenyl)piperidin-3-amine?
The IUPAC name of (3S,5R)-1-methyl-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-2-(2,4,5-trifluorophenyl)piperidin-3-amine (CID 91808783) is (3S,5R)-1-methyl-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-2-(2,4,5-trifluorophenyl)piperidin-3-amine.
What is the SMILES notation for (3S,5R)-1-methyl-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-2-(2,4,5-trifluorophenyl)piperidin-3-amine?
The canonical SMILES for (3S,5R)-1-methyl-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-2-(2,4,5-trifluorophenyl)piperidin-3-amine is CN1C[C@H](N2Cc3cn(S(C)(=O)=O)nc3C2)C[C@H](N)C1c1cc(F)c(F)cc1F.
What is the InChIKey of (3S,5R)-1-methyl-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-2-(2,4,5-trifluorophenyl)piperidin-3-amine?
The InChIKey is PXWNVWRPDHAUBO-HJHRRKNKSA-N. The full InChI is InChI=1S/C18H22F3N5O2S/c1-24-8-11(25-6-10-7-26(29(2,27)28)23-17(10)9-25)3-16(22)18(24)12-4-14(20)15(21)5-13(12)19/h4-5,7,11,16,18H,3,6,8-9,22H2,1-2H3/t11-,16+,18?/m1/s1.
What are the key properties of (3S,5R)-1-methyl-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-2-(2,4,5-trifluorophenyl)piperidin-3-amine?
(3S,5R)-1-methyl-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-2-(2,4,5-trifluorophenyl)piperidin-3-amine has a molecular weight of 429.47 g/mol, XLogP of 1.20, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-1-methyl-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-2-(2,4,5-trifluorophenyl)piperidin-3-amine is sourced from PubChem (CID 91808783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).