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

C19H23F2N5O4S — CID 67977957

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]acetic acid

2-[(3S,5R)-3-amino-2-(2,5-difluorophenyl)-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)piperidin-1-yl]acetic acid (PubChem CID 67977957) has the molecular formula C19H23F2N5O4S and a molecular weight of 455.49 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]acetic acid.

Molecular Properties

• Compound Name: 2-[(3S,5R)-3-amino-2-(2,5-difluorophenyl)-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)piperidin-1-yl]acetic acid
• PubChem CID: 67977957
• Molecular Formula: C19H23F2N5O4S
• Molecular Weight: 455.49 g/mol
• Exact Mass: 455.14
• IUPAC Name: 2-[(3S,5R)-3-amino-2-(2,5-difluorophenyl)-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)piperidin-1-yl]acetic acid
• SMILES: CS(=O)(=O)n1cc2c(n1)CN([C@@H]1C[C@H](N)C(c3cc(F)ccc3F)N(CC(=O)O)C1)C2
• InChI: InChI=1S/C19H23F2N5O4S/c1-31(29,30)26-7-11-6-24(9-17(11)23-26)13-5-16(22)19(25(8-13)10-18(27)28)14-4-12(20)2-3-15(14)21/h2-4,7,13,16,19H,5-6,8-10,22H2,1H3,(H,27,28)/t13-,16+,19?/m1/s1
• InChIKey: DIKUTEBCPSBYQE-MSJIKYQXSA-N
• XLogP: 0.51
• TPSA: 121.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	455.49
LogP ≤ 5	0.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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]acetic acid?

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]acetic acid (CID 67977957) 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]acetic acid.

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]acetic acid?

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]acetic acid is CS(=O)(=O)n1cc2c(n1)CN([C@@H]1C[C@H](N)C(c3cc(F)ccc3F)N(CC(=O)O)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]acetic acid?

The InChIKey is DIKUTEBCPSBYQE-MSJIKYQXSA-N. The full InChI is InChI=1S/C19H23F2N5O4S/c1-31(29,30)26-7-11-6-24(9-17(11)23-26)13-5-16(22)19(25(8-13)10-18(27)28)14-4-12(20)2-3-15(14)21/h2-4,7,13,16,19H,5-6,8-10,22H2,1H3,(H,27,28)/t13-,16+,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]acetic acid?

2-[(3S,5R)-3-amino-2-(2,5-difluorophenyl)-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)piperidin-1-yl]acetic acid has a molecular weight of 455.49 g/mol, XLogP of 0.51, 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]acetic acid is sourced from PubChem (CID 67977957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).