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

C19H24F2N4O3S — CID 127035242

IUPAC(2R,3S,5R)-2-(2,5-difluorophenyl)-5-(2-propan-2-ylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)oxan-3-amine
SMILESCC(C)S(=O)(=O)n1cc2c(n1)CN([C@H]1CO[C@H](c3cc(F)ccc3F)[C@@H](N)C1)C2
InChIInChI=1S/C19H24F2N4O3S/c1-11(2)29(26,27)25-8-12-7-24(9-18(12)23-25)14-6-17(22)19(28-10-14)15-5-13(20)3-4-16(15)21/h3-5,8,11,14,17,19H,6-7,9-10,22H2,1-2H3/t14-,17+,19-/m1/s1
InChIKeyUNHNKHXTYPIKDR-DKSSEZFCSA-N
MW426.49 g/mol
LogP1.92
Rot. Bonds4

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

(2R,3S,5R)-2-(2,5-difluorophenyl)-5-(2-propan-2-ylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)oxan-3-amine (PubChem CID 127035242) has the molecular formula C19H24F2N4O3S and a molecular weight of 426.49 g/mol. Its IUPAC name is (2R,3S,5R)-2-(2,5-difluorophenyl)-5-(2-propan-2-ylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)oxan-3-amine.

Molecular Properties

Compound Name(2R,3S,5R)-2-(2,5-difluorophenyl)-5-(2-propan-2-ylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)oxan-3-amine
PubChem CID127035242
Molecular FormulaC19H24F2N4O3S
Molecular Weight426.49 g/mol
Exact Mass426.15
IUPAC Name(2R,3S,5R)-2-(2,5-difluorophenyl)-5-(2-propan-2-ylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)oxan-3-amine
SMILESCC(C)S(=O)(=O)n1cc2c(n1)CN([C@H]1CO[C@H](c3cc(F)ccc3F)[C@@H](N)C1)C2
InChIInChI=1S/C19H24F2N4O3S/c1-11(2)29(26,27)25-8-12-7-24(9-18(12)23-25)14-6-17(22)19(28-10-14)15-5-13(20)3-4-16(15)21/h3-5,8,11,14,17,19H,6-7,9-10,22H2,1-2H3/t14-,17+,19-/m1/s1
InChIKeyUNHNKHXTYPIKDR-DKSSEZFCSA-N
XLogP1.92
TPSA90.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.49
LogP ≤ 51.92
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-(2-propan-2-ylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)oxan-3-amine?
The IUPAC name of (2R,3S,5R)-2-(2,5-difluorophenyl)-5-(2-propan-2-ylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)oxan-3-amine (CID 127035242) is (2R,3S,5R)-2-(2,5-difluorophenyl)-5-(2-propan-2-ylsulfonyl-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-(2-propan-2-ylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)oxan-3-amine?
The canonical SMILES for (2R,3S,5R)-2-(2,5-difluorophenyl)-5-(2-propan-2-ylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)oxan-3-amine is CC(C)S(=O)(=O)n1cc2c(n1)CN([C@H]1CO[C@H](c3cc(F)ccc3F)[C@@H](N)C1)C2.
What is the InChIKey of (2R,3S,5R)-2-(2,5-difluorophenyl)-5-(2-propan-2-ylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)oxan-3-amine?
The InChIKey is UNHNKHXTYPIKDR-DKSSEZFCSA-N. The full InChI is InChI=1S/C19H24F2N4O3S/c1-11(2)29(26,27)25-8-12-7-24(9-18(12)23-25)14-6-17(22)19(28-10-14)15-5-13(20)3-4-16(15)21/h3-5,8,11,14,17,19H,6-7,9-10,22H2,1-2H3/t14-,17+,19-/m1/s1.
What are the key properties of (2R,3S,5R)-2-(2,5-difluorophenyl)-5-(2-propan-2-ylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)oxan-3-amine?
(2R,3S,5R)-2-(2,5-difluorophenyl)-5-(2-propan-2-ylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)oxan-3-amine has a molecular weight of 426.49 g/mol, XLogP of 1.92, 4 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-(2-propan-2-ylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)oxan-3-amine is sourced from PubChem (CID 127035242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).