tert-butyl N-[(3S,5R)-5-(1-cyclopropylsulfonyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)-2-(2,5-difluorophenyl)-1-methylpiperidin-3-yl]carbamate

C25H33F2N5O4S — CID 58431816

About tert-butyl N-[(3S,5R)-5-(1-cyclopropylsulfonyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)-2-(2,5-difluorophenyl)-1-methylpiperidin-3-yl]carbamate

tert-butyl N-[(3S,5R)-5-(1-cyclopropylsulfonyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)-2-(2,5-difluorophenyl)-1-methylpiperidin-3-yl]carbamate (PubChem CID 58431816) has the molecular formula C25H33F2N5O4S and a molecular weight of 537.63 g/mol. Its IUPAC name is tert-butyl N-[(3S,5R)-5-(1-cyclopropylsulfonyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)-2-(2,5-difluorophenyl)-1-methylpiperidin-3-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(3S,5R)-5-(1-cyclopropylsulfonyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)-2-(2,5-difluorophenyl)-1-methylpiperidin-3-yl]carbamate
• PubChem CID: 58431816
• Molecular Formula: C25H33F2N5O4S
• Molecular Weight: 537.63 g/mol
• Exact Mass: 537.22
• IUPAC Name: tert-butyl N-[(3S,5R)-5-(1-cyclopropylsulfonyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)-2-(2,5-difluorophenyl)-1-methylpiperidin-3-yl]carbamate
• SMILES: CN1C[C@H](N2Cc3cnn(S(=O)(=O)C4CC4)c3C2)C[C@H](NC(=O)OC(C)(C)C)C1c1cc(F)ccc1F
• InChI: InChI=1S/C25H33F2N5O4S/c1-25(2,3)36-24(33)29-21-10-17(13-30(4)23(21)19-9-16(26)5-8-20(19)27)31-12-15-11-28-32(22(15)14-31)37(34,35)18-6-7-18/h5,8-9,11,17-18,21,23H,6-7,10,12-14H2,1-4H3,(H,29,33)/t17-,21+,23?/m1/s1
• InChIKey: QMFJJZWIRMQJBQ-XGASYVDGSA-N
• XLogP: 3.16
• TPSA: 96.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.63
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S,5R)-5-(1-cyclopropylsulfonyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)-2-(2,5-difluorophenyl)-1-methylpiperidin-3-yl]carbamate?

The IUPAC name of tert-butyl N-[(3S,5R)-5-(1-cyclopropylsulfonyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)-2-(2,5-difluorophenyl)-1-methylpiperidin-3-yl]carbamate (CID 58431816) is tert-butyl N-[(3S,5R)-5-(1-cyclopropylsulfonyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)-2-(2,5-difluorophenyl)-1-methylpiperidin-3-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(3S,5R)-5-(1-cyclopropylsulfonyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)-2-(2,5-difluorophenyl)-1-methylpiperidin-3-yl]carbamate?

The canonical SMILES for tert-butyl N-[(3S,5R)-5-(1-cyclopropylsulfonyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)-2-(2,5-difluorophenyl)-1-methylpiperidin-3-yl]carbamate is CN1C[C@H](N2Cc3cnn(S(=O)(=O)C4CC4)c3C2)C[C@H](NC(=O)OC(C)(C)C)C1c1cc(F)ccc1F.

What is the InChIKey of tert-butyl N-[(3S,5R)-5-(1-cyclopropylsulfonyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)-2-(2,5-difluorophenyl)-1-methylpiperidin-3-yl]carbamate?

The InChIKey is QMFJJZWIRMQJBQ-XGASYVDGSA-N. The full InChI is InChI=1S/C25H33F2N5O4S/c1-25(2,3)36-24(33)29-21-10-17(13-30(4)23(21)19-9-16(26)5-8-20(19)27)31-12-15-11-28-32(22(15)14-31)37(34,35)18-6-7-18/h5,8-9,11,17-18,21,23H,6-7,10,12-14H2,1-4H3,(H,29,33)/t17-,21+,23?/m1/s1.

What are the key properties of tert-butyl N-[(3S,5R)-5-(1-cyclopropylsulfonyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)-2-(2,5-difluorophenyl)-1-methylpiperidin-3-yl]carbamate?

tert-butyl N-[(3S,5R)-5-(1-cyclopropylsulfonyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)-2-(2,5-difluorophenyl)-1-methylpiperidin-3-yl]carbamate has a molecular weight of 537.63 g/mol, XLogP of 3.16, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(3S,5R)-5-(1-cyclopropylsulfonyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)-2-(2,5-difluorophenyl)-1-methylpiperidin-3-yl]carbamate is sourced from PubChem (CID 58431816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).