tert-butyl N-[(1S)-1'-[3-(4,4-difluoropiperidin-1-yl)-5-methyl-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;(1S)-1'-[7-(4,4-difluoropiperidin-1-yl)-2-methyl-5H-pyrrolo[3,4-b]pyrazin-3-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine;hydrochloride

C59H76ClF4N13O3 — CID 167690528

About tert-butyl N-[(1S)-1'-[3-(4,4-difluoropiperidin-1-yl)-5-methyl-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;(1S)-1'-[7-(4,4-difluoropiperidin-1-yl)-2-methyl-5H-pyrrolo[3,4-b]pyrazin-3-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine;hydrochloride

tert-butyl N-[(1S)-1'-[3-(4,4-difluoropiperidin-1-yl)-5-methyl-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;(1S)-1'-[7-(4,4-difluoropiperidin-1-yl)-2-methyl-5H-pyrrolo[3,4-b]pyrazin-3-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine;hydrochloride (PubChem CID 167690528) has the molecular formula C59H76ClF4N13O3 and a molecular weight of 1126.79 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1'-[3-(4,4-difluoropiperidin-1-yl)-5-methyl-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;(1S)-1'-[7-(4,4-difluoropiperidin-1-yl)-2-methyl-5H-pyrrolo[3,4-b]pyrazin-3-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine;hydrochloride.

Molecular Properties

• Compound Name: tert-butyl N-[(1S)-1'-[3-(4,4-difluoropiperidin-1-yl)-5-methyl-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;(1S)-1'-[7-(4,4-difluoropiperidin-1-yl)-2-methyl-5H-pyrrolo[3,4-b]pyrazin-3-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine;hydrochloride
• PubChem CID: 167690528
• Molecular Formula: C59H76ClF4N13O3
• Molecular Weight: 1126.79 g/mol
• Exact Mass: 1125.58
• IUPAC Name: tert-butyl N-[(1S)-1'-[3-(4,4-difluoropiperidin-1-yl)-5-methyl-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;(1S)-1'-[7-(4,4-difluoropiperidin-1-yl)-2-methyl-5H-pyrrolo[3,4-b]pyrazin-3-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine;hydrochloride
• SMILES: Cc1nc2c(N3CCC(F)(F)CC3)nn(C3CCCCO3)c2nc1N1CCC2(CC1)Cc1ccccc1[C@H]2NC(=O)OC(C)(C)C.Cc1nc2c(nc1N1CCC3(CC1)Cc1ccccc1[C@H]3N)CN=C2N1CCC(F)(F)CC1.Cl
• InChI: InChI=1S/C34H45F2N7O3.C25H30F2N6.ClH/c1-22-28(39-29-26(37-22)30(42-18-14-34(35,36)15-19-42)40-43(29)25-11-7-8-20-45-25)41-16-12-33(13-17-41)21-23-9-5-6-10-24(23)27(33)38-31(44)46-32(2,3)4;1-16-22(31-19-15-29-23(20(19)30-16)33-12-8-25(26,27)9-13-33)32-10-6-24(7-11-32)14-17-4-2-3-5-18(17)21(24)28;/h5-6,9-10,25,27H,7-8,11-21H2,1-4H3,(H,38,44);2-5,21H,6-15,28H2,1H3;1H/t25?,27-;21-;/m11./s1
• InChIKey: KUTUTSLGZSHISB-QAPSBLRQSA-N
• XLogP: 10.52
• TPSA: 168.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 5
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1126.79
LogP ≤ 5	10.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-1'-[3-(4,4-difluoropiperidin-1-yl)-5-methyl-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;(1S)-1'-[7-(4,4-difluoropiperidin-1-yl)-2-methyl-5H-pyrrolo[3,4-b]pyrazin-3-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine;hydrochloride?

The IUPAC name of tert-butyl N-[(1S)-1'-[3-(4,4-difluoropiperidin-1-yl)-5-methyl-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;(1S)-1'-[7-(4,4-difluoropiperidin-1-yl)-2-methyl-5H-pyrrolo[3,4-b]pyrazin-3-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine;hydrochloride (CID 167690528) is tert-butyl N-[(1S)-1'-[3-(4,4-difluoropiperidin-1-yl)-5-methyl-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;(1S)-1'-[7-(4,4-difluoropiperidin-1-yl)-2-methyl-5H-pyrrolo[3,4-b]pyrazin-3-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine;hydrochloride.

What is the SMILES notation for tert-butyl N-[(1S)-1'-[3-(4,4-difluoropiperidin-1-yl)-5-methyl-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;(1S)-1'-[7-(4,4-difluoropiperidin-1-yl)-2-methyl-5H-pyrrolo[3,4-b]pyrazin-3-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine;hydrochloride?

The canonical SMILES for tert-butyl N-[(1S)-1'-[3-(4,4-difluoropiperidin-1-yl)-5-methyl-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;(1S)-1'-[7-(4,4-difluoropiperidin-1-yl)-2-methyl-5H-pyrrolo[3,4-b]pyrazin-3-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine;hydrochloride is Cc1nc2c(N3CCC(F)(F)CC3)nn(C3CCCCO3)c2nc1N1CCC2(CC1)Cc1ccccc1[C@H]2NC(=O)OC(C)(C)C.Cc1nc2c(nc1N1CCC3(CC1)Cc1ccccc1[C@H]3N)CN=C2N1CCC(F)(F)CC1.Cl.

What is the InChIKey of tert-butyl N-[(1S)-1'-[3-(4,4-difluoropiperidin-1-yl)-5-methyl-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;(1S)-1'-[7-(4,4-difluoropiperidin-1-yl)-2-methyl-5H-pyrrolo[3,4-b]pyrazin-3-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine;hydrochloride?

The InChIKey is KUTUTSLGZSHISB-QAPSBLRQSA-N. The full InChI is InChI=1S/C34H45F2N7O3.C25H30F2N6.ClH/c1-22-28(39-29-26(37-22)30(42-18-14-34(35,36)15-19-42)40-43(29)25-11-7-8-20-45-25)41-16-12-33(13-17-41)21-23-9-5-6-10-24(23)27(33)38-31(44)46-32(2,3)4;1-16-22(31-19-15-29-23(20(19)30-16)33-12-8-25(26,27)9-13-33)32-10-6-24(7-11-32)14-17-4-2-3-5-18(17)21(24)28;/h5-6,9-10,25,27H,7-8,11-21H2,1-4H3,(H,38,44);2-5,21H,6-15,28H2,1H3;1H/t25?,27-;21-;/m11./s1.

What are the key properties of tert-butyl N-[(1S)-1'-[3-(4,4-difluoropiperidin-1-yl)-5-methyl-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;(1S)-1'-[7-(4,4-difluoropiperidin-1-yl)-2-methyl-5H-pyrrolo[3,4-b]pyrazin-3-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine;hydrochloride?

tert-butyl N-[(1S)-1'-[3-(4,4-difluoropiperidin-1-yl)-5-methyl-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;(1S)-1'-[7-(4,4-difluoropiperidin-1-yl)-2-methyl-5H-pyrrolo[3,4-b]pyrazin-3-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine;hydrochloride has a molecular weight of 1126.79 g/mol, XLogP of 10.52, 5 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(1S)-1'-[3-(4,4-difluoropiperidin-1-yl)-5-methyl-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;(1S)-1'-[7-(4,4-difluoropiperidin-1-yl)-2-methyl-5H-pyrrolo[3,4-b]pyrazin-3-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine;hydrochloride is sourced from PubChem (CID 167690528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).