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

C19H25F2N5O3S — CID 67977923

IUPAC2-[(3S,5R)-3-amino-2-(2,5-difluorophenyl)-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)piperidin-1-yl]ethanol
SMILESCS(=O)(=O)n1cc2c(n1)CN([C@@H]1C[C@H](N)C(c3cc(F)ccc3F)N(CCO)C1)C2
InChIInChI=1S/C19H25F2N5O3S/c1-30(28,29)26-9-12-8-25(11-18(12)23-26)14-7-17(22)19(24(10-14)4-5-27)15-6-13(20)2-3-16(15)21/h2-3,6,9,14,17,19,27H,4-5,7-8,10-11,22H2,1H3/t14-,17+,19?/m1/s1
InChIKeyXRZGPMNELCSYNM-DMRSJCKZSA-N
MW441.50 g/mol
LogP0.42
Rot. Bonds5

About 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

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 (PubChem CID 67977923) has the molecular formula C19H25F2N5O3S and a molecular weight of 441.50 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(3S,5R)-3-amino-2-(2,5-difluorophenyl)-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)piperidin-1-yl]ethanol
PubChem CID67977923
Molecular FormulaC19H25F2N5O3S
Molecular Weight441.50 g/mol
Exact Mass441.16
IUPAC Name2-[(3S,5R)-3-amino-2-(2,5-difluorophenyl)-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)piperidin-1-yl]ethanol
SMILESCS(=O)(=O)n1cc2c(n1)CN([C@@H]1C[C@H](N)C(c3cc(F)ccc3F)N(CCO)C1)C2
InChIInChI=1S/C19H25F2N5O3S/c1-30(28,29)26-9-12-8-25(11-18(12)23-26)14-7-17(22)19(24(10-14)4-5-27)15-6-13(20)2-3-16(15)21/h2-3,6,9,14,17,19,27H,4-5,7-8,10-11,22H2,1H3/t14-,17+,19?/m1/s1
InChIKeyXRZGPMNELCSYNM-DMRSJCKZSA-N
XLogP0.42
TPSA104.69 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.50
LogP ≤ 50.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CS(=O)(=O)n1cc2c(n1)CN([C@@H]1C[C@H](N)C(c3cc(F)ccc3F)N(CCO)C1)C2.
What is the InChIKey of 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?
The InChIKey is XRZGPMNELCSYNM-DMRSJCKZSA-N. The full InChI is InChI=1S/C19H25F2N5O3S/c1-30(28,29)26-9-12-8-25(11-18(12)23-26)14-7-17(22)19(24(10-14)4-5-27)15-6-13(20)2-3-16(15)21/h2-3,6,9,14,17,19,27H,4-5,7-8,10-11,22H2,1H3/t14-,17+,19?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 441.50 g/mol, XLogP of 0.42, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 67977923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).