tert-butyl N-[(2R,3S,5R)-5-(2-cyclopropylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-2-(2,3,5-trifluorophenyl)piperidin-3-yl]carbamate

C24H30F3N5O4S — CID 140583984

About tert-butyl N-[(2R,3S,5R)-5-(2-cyclopropylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-2-(2,3,5-trifluorophenyl)piperidin-3-yl]carbamate

tert-butyl N-[(2R,3S,5R)-5-(2-cyclopropylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-2-(2,3,5-trifluorophenyl)piperidin-3-yl]carbamate (PubChem CID 140583984) has the molecular formula C24H30F3N5O4S and a molecular weight of 541.60 g/mol. Its IUPAC name is tert-butyl N-[(2R,3S,5R)-5-(2-cyclopropylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-2-(2,3,5-trifluorophenyl)piperidin-3-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2R,3S,5R)-5-(2-cyclopropylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-2-(2,3,5-trifluorophenyl)piperidin-3-yl]carbamate
• PubChem CID: 140583984
• Molecular Formula: C24H30F3N5O4S
• Molecular Weight: 541.60 g/mol
• Exact Mass: 541.20
• IUPAC Name: tert-butyl N-[(2R,3S,5R)-5-(2-cyclopropylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-2-(2,3,5-trifluorophenyl)piperidin-3-yl]carbamate
• SMILES: CC(C)(C)OC(=O)N[C@H]1C[C@@H](N2Cc3cn(S(=O)(=O)C4CC4)nc3C2)CN[C@@H]1c1cc(F)cc(F)c1F
• InChI: InChI=1S/C24H30F3N5O4S/c1-24(2,3)36-23(33)29-19-8-15(9-28-22(19)17-6-14(25)7-18(26)21(17)27)31-10-13-11-32(30-20(13)12-31)37(34,35)16-4-5-16/h6-7,11,15-16,19,22,28H,4-5,8-10,12H2,1-3H3,(H,29,33)/t15-,19+,22-/m1/s1
• InChIKey: QDMVIOZDXYEFCF-QOEFQVSFSA-N
• XLogP: 2.95
• TPSA: 105.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.60
LogP ≤ 5	2.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R,3S,5R)-5-(2-cyclopropylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-2-(2,3,5-trifluorophenyl)piperidin-3-yl]carbamate?

The IUPAC name of tert-butyl N-[(2R,3S,5R)-5-(2-cyclopropylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-2-(2,3,5-trifluorophenyl)piperidin-3-yl]carbamate (CID 140583984) is tert-butyl N-[(2R,3S,5R)-5-(2-cyclopropylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-2-(2,3,5-trifluorophenyl)piperidin-3-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2R,3S,5R)-5-(2-cyclopropylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-2-(2,3,5-trifluorophenyl)piperidin-3-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2R,3S,5R)-5-(2-cyclopropylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-2-(2,3,5-trifluorophenyl)piperidin-3-yl]carbamate is CC(C)(C)OC(=O)N[C@H]1C[C@@H](N2Cc3cn(S(=O)(=O)C4CC4)nc3C2)CN[C@@H]1c1cc(F)cc(F)c1F.

What is the InChIKey of tert-butyl N-[(2R,3S,5R)-5-(2-cyclopropylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-2-(2,3,5-trifluorophenyl)piperidin-3-yl]carbamate?

The InChIKey is QDMVIOZDXYEFCF-QOEFQVSFSA-N. The full InChI is InChI=1S/C24H30F3N5O4S/c1-24(2,3)36-23(33)29-19-8-15(9-28-22(19)17-6-14(25)7-18(26)21(17)27)31-10-13-11-32(30-20(13)12-31)37(34,35)16-4-5-16/h6-7,11,15-16,19,22,28H,4-5,8-10,12H2,1-3H3,(H,29,33)/t15-,19+,22-/m1/s1.

What are the key properties of tert-butyl N-[(2R,3S,5R)-5-(2-cyclopropylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-2-(2,3,5-trifluorophenyl)piperidin-3-yl]carbamate?

tert-butyl N-[(2R,3S,5R)-5-(2-cyclopropylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-2-(2,3,5-trifluorophenyl)piperidin-3-yl]carbamate has a molecular weight of 541.60 g/mol, XLogP of 2.95, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2R,3S,5R)-5-(2-cyclopropylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-2-(2,3,5-trifluorophenyl)piperidin-3-yl]carbamate is sourced from PubChem (CID 140583984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).