tert-butyl N-[(3S,5R)-5-(3-amino-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-2-(2,5-difluorophenyl)-1-methylpiperidin-3-yl]carbamate

C22H30F2N6O2 — CID 58431788

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

tert-butyl N-[(3S,5R)-5-(3-amino-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-2-(2,5-difluorophenyl)-1-methylpiperidin-3-yl]carbamate (PubChem CID 58431788) has the molecular formula C22H30F2N6O2 and a molecular weight of 448.52 g/mol. Its IUPAC name is tert-butyl N-[(3S,5R)-5-(3-amino-4,6-dihydro-1H-pyrrolo[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-(3-amino-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-2-(2,5-difluorophenyl)-1-methylpiperidin-3-yl]carbamate
• PubChem CID: 58431788
• Molecular Formula: C22H30F2N6O2
• Molecular Weight: 448.52 g/mol
• Exact Mass: 448.24
• IUPAC Name: tert-butyl N-[(3S,5R)-5-(3-amino-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-2-(2,5-difluorophenyl)-1-methylpiperidin-3-yl]carbamate
• SMILES: CN1C[C@H](N2Cc3[nH]nc(N)c3C2)C[C@H](NC(=O)OC(C)(C)C)C1c1cc(F)ccc1F
• InChI: InChI=1S/C22H30F2N6O2/c1-22(2,3)32-21(31)26-17-8-13(30-10-15-18(11-30)27-28-20(15)25)9-29(4)19(17)14-7-12(23)5-6-16(14)24/h5-7,13,17,19H,8-11H2,1-4H3,(H,26,31)(H3,25,27,28)/t13-,17+,19?/m1/s1
• InChIKey: HUQHBFIHCNZYGT-XHNGYCAMSA-N
• XLogP: 2.92
• TPSA: 99.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	448.52
LogP ≤ 5	2.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S,5R)-5-(3-amino-4,6-dihydro-1H-pyrrolo[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-(3-amino-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-2-(2,5-difluorophenyl)-1-methylpiperidin-3-yl]carbamate (CID 58431788) is tert-butyl N-[(3S,5R)-5-(3-amino-4,6-dihydro-1H-pyrrolo[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-(3-amino-4,6-dihydro-1H-pyrrolo[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-(3-amino-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-2-(2,5-difluorophenyl)-1-methylpiperidin-3-yl]carbamate is CN1C[C@H](N2Cc3[nH]nc(N)c3C2)C[C@H](NC(=O)OC(C)(C)C)C1c1cc(F)ccc1F.

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

The InChIKey is HUQHBFIHCNZYGT-XHNGYCAMSA-N. The full InChI is InChI=1S/C22H30F2N6O2/c1-22(2,3)32-21(31)26-17-8-13(30-10-15-18(11-30)27-28-20(15)25)9-29(4)19(17)14-7-12(23)5-6-16(14)24/h5-7,13,17,19H,8-11H2,1-4H3,(H,26,31)(H3,25,27,28)/t13-,17+,19?/m1/s1.

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

tert-butyl N-[(3S,5R)-5-(3-amino-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-2-(2,5-difluorophenyl)-1-methylpiperidin-3-yl]carbamate has a molecular weight of 448.52 g/mol, XLogP of 2.92, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(3S,5R)-5-(3-amino-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-2-(2,5-difluorophenyl)-1-methylpiperidin-3-yl]carbamate is sourced from PubChem (CID 58431788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).