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

C18H22F2N4O3S — CID 72722440

IUPAC(2R,3S,5R)-2-(2,5-difluorophenyl)-5-methyl-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)oxan-3-amine
SMILESC[C@]1(N2Cc3cn(S(C)(=O)=O)nc3C2)CO[C@H](c2cc(F)ccc2F)[C@@H](N)C1
InChIInChI=1S/C18H22F2N4O3S/c1-18(23-7-11-8-24(28(2,25)26)22-16(11)9-23)6-15(21)17(27-10-18)13-5-12(19)3-4-14(13)20/h3-5,8,15,17H,6-7,9-10,21H2,1-2H3/t15-,17+,18+/m0/s1
InChIKeyYEPZZFPPSSQKOU-CGTJXYLNSA-N
MW412.46 g/mol
LogP1.53
Rot. Bonds3

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

(2R,3S,5R)-2-(2,5-difluorophenyl)-5-methyl-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)oxan-3-amine (PubChem CID 72722440) has the molecular formula C18H22F2N4O3S and a molecular weight of 412.46 g/mol. Its IUPAC name is (2R,3S,5R)-2-(2,5-difluorophenyl)-5-methyl-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)oxan-3-amine.

Molecular Properties

Compound Name(2R,3S,5R)-2-(2,5-difluorophenyl)-5-methyl-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)oxan-3-amine
PubChem CID72722440
Molecular FormulaC18H22F2N4O3S
Molecular Weight412.46 g/mol
Exact Mass412.14
IUPAC Name(2R,3S,5R)-2-(2,5-difluorophenyl)-5-methyl-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)oxan-3-amine
SMILESC[C@]1(N2Cc3cn(S(C)(=O)=O)nc3C2)CO[C@H](c2cc(F)ccc2F)[C@@H](N)C1
InChIInChI=1S/C18H22F2N4O3S/c1-18(23-7-11-8-24(28(2,25)26)22-16(11)9-23)6-15(21)17(27-10-18)13-5-12(19)3-4-14(13)20/h3-5,8,15,17H,6-7,9-10,21H2,1-2H3/t15-,17+,18+/m0/s1
InChIKeyYEPZZFPPSSQKOU-CGTJXYLNSA-N
XLogP1.53
TPSA90.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.46
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,5R)-2-(2,5-difluorophenyl)-5-methyl-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)oxan-3-amine?
The IUPAC name of (2R,3S,5R)-2-(2,5-difluorophenyl)-5-methyl-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)oxan-3-amine (CID 72722440) is (2R,3S,5R)-2-(2,5-difluorophenyl)-5-methyl-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)oxan-3-amine.
What is the SMILES notation for (2R,3S,5R)-2-(2,5-difluorophenyl)-5-methyl-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)oxan-3-amine?
The canonical SMILES for (2R,3S,5R)-2-(2,5-difluorophenyl)-5-methyl-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)oxan-3-amine is C[C@]1(N2Cc3cn(S(C)(=O)=O)nc3C2)CO[C@H](c2cc(F)ccc2F)[C@@H](N)C1.
What is the InChIKey of (2R,3S,5R)-2-(2,5-difluorophenyl)-5-methyl-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)oxan-3-amine?
The InChIKey is YEPZZFPPSSQKOU-CGTJXYLNSA-N. The full InChI is InChI=1S/C18H22F2N4O3S/c1-18(23-7-11-8-24(28(2,25)26)22-16(11)9-23)6-15(21)17(27-10-18)13-5-12(19)3-4-14(13)20/h3-5,8,15,17H,6-7,9-10,21H2,1-2H3/t15-,17+,18+/m0/s1.
What are the key properties of (2R,3S,5R)-2-(2,5-difluorophenyl)-5-methyl-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)oxan-3-amine?
(2R,3S,5R)-2-(2,5-difluorophenyl)-5-methyl-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)oxan-3-amine has a molecular weight of 412.46 g/mol, XLogP of 1.53, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,5R)-2-(2,5-difluorophenyl)-5-methyl-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)oxan-3-amine is sourced from PubChem (CID 72722440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).