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

C18H23F2N5O4S2 — CID 67977922

IUPAC(3S,5S)-2-(2,5-difluorophenyl)-1-methylsulfonyl-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)piperidin-3-amine
SMILESCS(=O)(=O)N1C[C@@H](N2Cc3cn(S(C)(=O)=O)nc3C2)C[C@H](N)C1c1cc(F)ccc1F
InChIInChI=1S/C18H23F2N5O4S2/c1-30(26,27)24-9-13(6-16(21)18(24)14-5-12(19)3-4-15(14)20)23-7-11-8-25(31(2,28)29)22-17(11)10-23/h3-5,8,13,16,18H,6-7,9-10,21H2,1-2H3/t13-,16-,18?/m0/s1
InChIKeySFYWPGQOOTZGPI-VKCAHTQSSA-N
MW475.54 g/mol
LogP0.39
Rot. Bonds4

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

(3S,5S)-2-(2,5-difluorophenyl)-1-methylsulfonyl-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)piperidin-3-amine (PubChem CID 67977922) has the molecular formula C18H23F2N5O4S2 and a molecular weight of 475.54 g/mol. Its IUPAC name is (3S,5S)-2-(2,5-difluorophenyl)-1-methylsulfonyl-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)piperidin-3-amine.

Molecular Properties

Compound Name(3S,5S)-2-(2,5-difluorophenyl)-1-methylsulfonyl-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)piperidin-3-amine
PubChem CID67977922
Molecular FormulaC18H23F2N5O4S2
Molecular Weight475.54 g/mol
Exact Mass475.12
IUPAC Name(3S,5S)-2-(2,5-difluorophenyl)-1-methylsulfonyl-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)piperidin-3-amine
SMILESCS(=O)(=O)N1C[C@@H](N2Cc3cn(S(C)(=O)=O)nc3C2)C[C@H](N)C1c1cc(F)ccc1F
InChIInChI=1S/C18H23F2N5O4S2/c1-30(26,27)24-9-13(6-16(21)18(24)14-5-12(19)3-4-15(14)20)23-7-11-8-25(31(2,28)29)22-17(11)10-23/h3-5,8,13,16,18H,6-7,9-10,21H2,1-2H3/t13-,16-,18?/m0/s1
InChIKeySFYWPGQOOTZGPI-VKCAHTQSSA-N
XLogP0.39
TPSA118.60 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.54
LogP ≤ 50.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (3S,5S)-2-(2,5-difluorophenyl)-1-methylsulfonyl-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)piperidin-3-amine?
The IUPAC name of (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) is (3S,5S)-2-(2,5-difluorophenyl)-1-methylsulfonyl-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)piperidin-3-amine.
What is the SMILES notation for (3S,5S)-2-(2,5-difluorophenyl)-1-methylsulfonyl-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)piperidin-3-amine?
The canonical SMILES for (3S,5S)-2-(2,5-difluorophenyl)-1-methylsulfonyl-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)piperidin-3-amine is CS(=O)(=O)N1C[C@@H](N2Cc3cn(S(C)(=O)=O)nc3C2)C[C@H](N)C1c1cc(F)ccc1F.
What is the InChIKey of (3S,5S)-2-(2,5-difluorophenyl)-1-methylsulfonyl-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)piperidin-3-amine?
The InChIKey is SFYWPGQOOTZGPI-VKCAHTQSSA-N. The full InChI is InChI=1S/C18H23F2N5O4S2/c1-30(26,27)24-9-13(6-16(21)18(24)14-5-12(19)3-4-15(14)20)23-7-11-8-25(31(2,28)29)22-17(11)10-23/h3-5,8,13,16,18H,6-7,9-10,21H2,1-2H3/t13-,16-,18?/m0/s1.
What are the key properties of (3S,5S)-2-(2,5-difluorophenyl)-1-methylsulfonyl-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)piperidin-3-amine?
(3S,5S)-2-(2,5-difluorophenyl)-1-methylsulfonyl-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)piperidin-3-amine has a molecular weight of 475.54 g/mol, XLogP of 0.39, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-2-(2,5-difluorophenyl)-1-methylsulfonyl-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)piperidin-3-amine is sourced from PubChem (CID 67977922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).