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

C17H21F2N5O2S — CID 67977932

IUPAC(3S,5R)-2-(2,5-difluorophenyl)-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)piperidin-3-amine
SMILESCS(=O)(=O)n1cc2c(n1)CN([C@H]1CNC(c3cc(F)ccc3F)[C@@H](N)C1)C2
InChIInChI=1S/C17H21F2N5O2S/c1-27(25,26)24-8-10-7-23(9-16(10)22-24)12-5-15(20)17(21-6-12)13-4-11(18)2-3-14(13)19/h2-4,8,12,15,17,21H,5-7,9,20H2,1H3/t12-,15+,17?/m1/s1
InChIKeyYMSSYXMVVRUURO-AIMZMQLPSA-N
MW397.45 g/mol
LogP0.72
Rot. Bonds3

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

(3S,5R)-2-(2,5-difluorophenyl)-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)piperidin-3-amine (PubChem CID 67977932) has the molecular formula C17H21F2N5O2S and a molecular weight of 397.45 g/mol. Its IUPAC name is (3S,5R)-2-(2,5-difluorophenyl)-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)piperidin-3-amine.

Molecular Properties

Compound Name(3S,5R)-2-(2,5-difluorophenyl)-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)piperidin-3-amine
PubChem CID67977932
Molecular FormulaC17H21F2N5O2S
Molecular Weight397.45 g/mol
Exact Mass397.14
IUPAC Name(3S,5R)-2-(2,5-difluorophenyl)-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)piperidin-3-amine
SMILESCS(=O)(=O)n1cc2c(n1)CN([C@H]1CNC(c3cc(F)ccc3F)[C@@H](N)C1)C2
InChIInChI=1S/C17H21F2N5O2S/c1-27(25,26)24-8-10-7-23(9-16(10)22-24)12-5-15(20)17(21-6-12)13-4-11(18)2-3-14(13)19/h2-4,8,12,15,17,21H,5-7,9,20H2,1H3/t12-,15+,17?/m1/s1
InChIKeyYMSSYXMVVRUURO-AIMZMQLPSA-N
XLogP0.72
TPSA93.25 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.45
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3S,5R)-2-(2,5-difluorophenyl)-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)piperidin-3-amine?
The IUPAC name of (3S,5R)-2-(2,5-difluorophenyl)-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)piperidin-3-amine (CID 67977932) is (3S,5R)-2-(2,5-difluorophenyl)-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)piperidin-3-amine.
What is the SMILES notation for (3S,5R)-2-(2,5-difluorophenyl)-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)piperidin-3-amine?
The canonical SMILES for (3S,5R)-2-(2,5-difluorophenyl)-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)piperidin-3-amine is CS(=O)(=O)n1cc2c(n1)CN([C@H]1CNC(c3cc(F)ccc3F)[C@@H](N)C1)C2.
What is the InChIKey of (3S,5R)-2-(2,5-difluorophenyl)-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)piperidin-3-amine?
The InChIKey is YMSSYXMVVRUURO-AIMZMQLPSA-N. The full InChI is InChI=1S/C17H21F2N5O2S/c1-27(25,26)24-8-10-7-23(9-16(10)22-24)12-5-15(20)17(21-6-12)13-4-11(18)2-3-14(13)19/h2-4,8,12,15,17,21H,5-7,9,20H2,1H3/t12-,15+,17?/m1/s1.
What are the key properties of (3S,5R)-2-(2,5-difluorophenyl)-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)piperidin-3-amine?
(3S,5R)-2-(2,5-difluorophenyl)-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)piperidin-3-amine has a molecular weight of 397.45 g/mol, XLogP of 0.72, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-2-(2,5-difluorophenyl)-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)piperidin-3-amine is sourced from PubChem (CID 67977932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).