tert-butyl N-[(1S)-1'-[5-bromo-3-(4,4-difluoropiperidin-1-yl)-1-(oxan-2-yl)pyrazolo[4,5-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;tert-butyl N-[(1S)-1'-[3-(4,4-difluoropiperidin-1-yl)-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;tert-butyl N-[(1S)-1'-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;4,4-difluoropiperidine

C99H129BrF6IN21O9 — CID 167623110

About tert-butyl N-[(1S)-1'-[5-bromo-3-(4,4-difluoropiperidin-1-yl)-1-(oxan-2-yl)pyrazolo[4,5-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;tert-butyl N-[(1S)-1'-[3-(4,4-difluoropiperidin-1-yl)-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;tert-butyl N-[(1S)-1'-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;4,4-difluoropiperidine

tert-butyl N-[(1S)-1'-[5-bromo-3-(4,4-difluoropiperidin-1-yl)-1-(oxan-2-yl)pyrazolo[4,5-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;tert-butyl N-[(1S)-1'-[3-(4,4-difluoropiperidin-1-yl)-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;tert-butyl N-[(1S)-1'-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;4,4-difluoropiperidine (PubChem CID 167623110) has the molecular formula C99H129BrF6IN21O9 and a molecular weight of 2078.05 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1'-[5-bromo-3-(4,4-difluoropiperidin-1-yl)-1-(oxan-2-yl)pyrazolo[4,5-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;tert-butyl N-[(1S)-1'-[3-(4,4-difluoropiperidin-1-yl)-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;tert-butyl N-[(1S)-1'-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;4,4-difluoropiperidine.

Molecular Properties

• Compound Name: tert-butyl N-[(1S)-1'-[5-bromo-3-(4,4-difluoropiperidin-1-yl)-1-(oxan-2-yl)pyrazolo[4,5-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;tert-butyl N-[(1S)-1'-[3-(4,4-difluoropiperidin-1-yl)-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;tert-butyl N-[(1S)-1'-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;4,4-difluoropiperidine
• PubChem CID: 167623110
• Molecular Formula: C99H129BrF6IN21O9
• Molecular Weight: 2078.05 g/mol
• Exact Mass: 2075.84
• IUPAC Name: tert-butyl N-[(1S)-1'-[5-bromo-3-(4,4-difluoropiperidin-1-yl)-1-(oxan-2-yl)pyrazolo[4,5-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;tert-butyl N-[(1S)-1'-[3-(4,4-difluoropiperidin-1-yl)-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;tert-butyl N-[(1S)-1'-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;4,4-difluoropiperidine
• SMILES: CC(C)(C)OC(=O)N[C@@H]1c2ccccc2CC12CCN(c1cnc3c(I)nn(C4CCCCO4)c3n1)CC2.CC(C)(C)OC(=O)N[C@@H]1c2ccccc2CC12CCN(c1cnc3c(N4CCC(F)(F)CC4)nn(C4CCCCO4)c3n1)CC2.CC(C)(C)OC(=O)N[C@@H]1c2ccccc2CC12CCN(c1nc3c(nc1Br)c(N1CCC(F)(F)CC1)nn3C1CCCCO1)CC2.FC1(F)CCNCC1
• InChI: InChI=1S/C33H42BrF2N7O3.C33H43F2N7O3.C28H35IN6O3.C5H9F2N/c1-31(2,3)46-30(44)38-25-22-9-5-4-8-21(22)20-32(25)11-15-42(16-12-32)29-26(34)37-24-27(39-29)43(23-10-6-7-19-45-23)40-28(24)41-17-13-33(35,36)14-18-41;1-31(2,3)45-30(43)38-27-23-9-5-4-8-22(23)20-32(27)11-15-40(16-12-32)24-21-36-26-28(37-24)42(25-10-6-7-19-44-25)39-29(26)41-17-13-33(34,35)14-18-41;1-27(2,3)38-26(36)32-23-19-9-5-4-8-18(19)16-28(23)11-13-34(14-12-28)20-17-30-22-24(29)33-35(25(22)31-20)21-10-6-7-15-37-21;6-5(7)1-3-8-4-2-5/h4-5,8-9,23,25H,6-7,10-20H2,1-3H3,(H,38,44);4-5,8-9,21,25,27H,6-7,10-20H2,1-3H3,(H,38,43);4-5,8-9,17,21,23H,6-7,10-16H2,1-3H3,(H,32,36);8H,1-4H2/t23?,25-;25?,27-;21?,23-;/m111./s1
• InChIKey: MSFDFADDKJEAAQ-QFHFUVSBSA-N
• XLogP: 19.65
• TPSA: 301.71 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 27
• Rotatable Bonds: 11
• Heavy Atoms: 137
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2078.05
LogP ≤ 5	19.65
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-1'-[5-bromo-3-(4,4-difluoropiperidin-1-yl)-1-(oxan-2-yl)pyrazolo[4,5-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;tert-butyl N-[(1S)-1'-[3-(4,4-difluoropiperidin-1-yl)-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;tert-butyl N-[(1S)-1'-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;4,4-difluoropiperidine?

The IUPAC name of tert-butyl N-[(1S)-1'-[5-bromo-3-(4,4-difluoropiperidin-1-yl)-1-(oxan-2-yl)pyrazolo[4,5-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;tert-butyl N-[(1S)-1'-[3-(4,4-difluoropiperidin-1-yl)-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;tert-butyl N-[(1S)-1'-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;4,4-difluoropiperidine (CID 167623110) is tert-butyl N-[(1S)-1'-[5-bromo-3-(4,4-difluoropiperidin-1-yl)-1-(oxan-2-yl)pyrazolo[4,5-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;tert-butyl N-[(1S)-1'-[3-(4,4-difluoropiperidin-1-yl)-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;tert-butyl N-[(1S)-1'-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;4,4-difluoropiperidine.

What is the SMILES notation for tert-butyl N-[(1S)-1'-[5-bromo-3-(4,4-difluoropiperidin-1-yl)-1-(oxan-2-yl)pyrazolo[4,5-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;tert-butyl N-[(1S)-1'-[3-(4,4-difluoropiperidin-1-yl)-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;tert-butyl N-[(1S)-1'-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;4,4-difluoropiperidine?

The canonical SMILES for tert-butyl N-[(1S)-1'-[5-bromo-3-(4,4-difluoropiperidin-1-yl)-1-(oxan-2-yl)pyrazolo[4,5-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;tert-butyl N-[(1S)-1'-[3-(4,4-difluoropiperidin-1-yl)-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;tert-butyl N-[(1S)-1'-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;4,4-difluoropiperidine is CC(C)(C)OC(=O)N[C@@H]1c2ccccc2CC12CCN(c1cnc3c(I)nn(C4CCCCO4)c3n1)CC2.CC(C)(C)OC(=O)N[C@@H]1c2ccccc2CC12CCN(c1cnc3c(N4CCC(F)(F)CC4)nn(C4CCCCO4)c3n1)CC2.CC(C)(C)OC(=O)N[C@@H]1c2ccccc2CC12CCN(c1nc3c(nc1Br)c(N1CCC(F)(F)CC1)nn3C1CCCCO1)CC2.FC1(F)CCNCC1.

What is the InChIKey of tert-butyl N-[(1S)-1'-[5-bromo-3-(4,4-difluoropiperidin-1-yl)-1-(oxan-2-yl)pyrazolo[4,5-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;tert-butyl N-[(1S)-1'-[3-(4,4-difluoropiperidin-1-yl)-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;tert-butyl N-[(1S)-1'-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;4,4-difluoropiperidine?

The InChIKey is MSFDFADDKJEAAQ-QFHFUVSBSA-N. The full InChI is InChI=1S/C33H42BrF2N7O3.C33H43F2N7O3.C28H35IN6O3.C5H9F2N/c1-31(2,3)46-30(44)38-25-22-9-5-4-8-21(22)20-32(25)11-15-42(16-12-32)29-26(34)37-24-27(39-29)43(23-10-6-7-19-45-23)40-28(24)41-17-13-33(35,36)14-18-41;1-31(2,3)45-30(43)38-27-23-9-5-4-8-22(23)20-32(27)11-15-40(16-12-32)24-21-36-26-28(37-24)42(25-10-6-7-19-44-25)39-29(26)41-17-13-33(34,35)14-18-41;1-27(2,3)38-26(36)32-23-19-9-5-4-8-18(19)16-28(23)11-13-34(14-12-28)20-17-30-22-24(29)33-35(25(22)31-20)21-10-6-7-15-37-21;6-5(7)1-3-8-4-2-5/h4-5,8-9,23,25H,6-7,10-20H2,1-3H3,(H,38,44);4-5,8-9,21,25,27H,6-7,10-20H2,1-3H3,(H,38,43);4-5,8-9,17,21,23H,6-7,10-16H2,1-3H3,(H,32,36);8H,1-4H2/t23?,25-;25?,27-;21?,23-;/m111./s1.

What are the key properties of tert-butyl N-[(1S)-1'-[5-bromo-3-(4,4-difluoropiperidin-1-yl)-1-(oxan-2-yl)pyrazolo[4,5-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;tert-butyl N-[(1S)-1'-[3-(4,4-difluoropiperidin-1-yl)-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;tert-butyl N-[(1S)-1'-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;4,4-difluoropiperidine?

tert-butyl N-[(1S)-1'-[5-bromo-3-(4,4-difluoropiperidin-1-yl)-1-(oxan-2-yl)pyrazolo[4,5-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;tert-butyl N-[(1S)-1'-[3-(4,4-difluoropiperidin-1-yl)-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;tert-butyl N-[(1S)-1'-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;4,4-difluoropiperidine has a molecular weight of 2078.05 g/mol, XLogP of 19.65, 11 rotatable bonds, 4 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(1S)-1'-[5-bromo-3-(4,4-difluoropiperidin-1-yl)-1-(oxan-2-yl)pyrazolo[4,5-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;tert-butyl N-[(1S)-1'-[3-(4,4-difluoropiperidin-1-yl)-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;tert-butyl N-[(1S)-1'-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;4,4-difluoropiperidine is sourced from PubChem (CID 167623110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).