15-[[12,12-difluoro-4-[[methyl-(3,3,7,7-tetrafluoro-6-iminodec-4-en-4-yl)amino]methyl]-11,13-dioxa-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.010,14]hexadeca-1(9),2,4,7,10(14),15-hexaen-7-yl]methyl]-4-[(3,5-dimethylpyrazol-1-yl)methyl]-12,12-difluoro-11,13-dioxa-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.010,14]hexadeca-1(9),2,4,7,10(14),15-hexaen-7-amine

C39H35F8N13O4 — CID 123579091

About 15-[[12,12-difluoro-4-[[methyl-(3,3,7,7-tetrafluoro-6-iminodec-4-en-4-yl)amino]methyl]-11,13-dioxa-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.010,14]hexadeca-1(9),2,4,7,10(14),15-hexaen-7-yl]methyl]-4-[(3,5-dimethylpyrazol-1-yl)methyl]-12,12-difluoro-11,13-dioxa-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.010,14]hexadeca-1(9),2,4,7,10(14),15-hexaen-7-amine

15-[[12,12-difluoro-4-[[methyl-(3,3,7,7-tetrafluoro-6-iminodec-4-en-4-yl)amino]methyl]-11,13-dioxa-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.010,14]hexadeca-1(9),2,4,7,10(14),15-hexaen-7-yl]methyl]-4-[(3,5-dimethylpyrazol-1-yl)methyl]-12,12-difluoro-11,13-dioxa-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.010,14]hexadeca-1(9),2,4,7,10(14),15-hexaen-7-amine (PubChem CID 123579091) has the molecular formula C39H35F8N13O4 and a molecular weight of 901.78 g/mol. Its IUPAC name is 15-[[12,12-difluoro-4-[[methyl-(3,3,7,7-tetrafluoro-6-iminodec-4-en-4-yl)amino]methyl]-11,13-dioxa-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.010,14]hexadeca-1(9),2,4,7,10(14),15-hexaen-7-yl]methyl]-4-[(3,5-dimethylpyrazol-1-yl)methyl]-12,12-difluoro-11,13-dioxa-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.010,14]hexadeca-1(9),2,4,7,10(14),15-hexaen-7-amine.

Molecular Properties

• Compound Name: 15-[[12,12-difluoro-4-[[methyl-(3,3,7,7-tetrafluoro-6-iminodec-4-en-4-yl)amino]methyl]-11,13-dioxa-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.010,14]hexadeca-1(9),2,4,7,10(14),15-hexaen-7-yl]methyl]-4-[(3,5-dimethylpyrazol-1-yl)methyl]-12,12-difluoro-11,13-dioxa-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.010,14]hexadeca-1(9),2,4,7,10(14),15-hexaen-7-amine
• PubChem CID: 123579091
• Molecular Formula: C39H35F8N13O4
• Molecular Weight: 901.78 g/mol
• Exact Mass: 901.28
• IUPAC Name: 15-[[12,12-difluoro-4-[[methyl-(3,3,7,7-tetrafluoro-6-iminodec-4-en-4-yl)amino]methyl]-11,13-dioxa-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.010,14]hexadeca-1(9),2,4,7,10(14),15-hexaen-7-yl]methyl]-4-[(3,5-dimethylpyrazol-1-yl)methyl]-12,12-difluoro-11,13-dioxa-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.010,14]hexadeca-1(9),2,4,7,10(14),15-hexaen-7-amine
• SMILES: [H]/N=C(/C=C(N(C)Cc1nc2c3ccc4c(c3nc(Cc3cc5c(nc(N)n6nc(Cn7nc(C)cc7C)nc56)c5c3OC(F)(F)O5)n2n1)OC(F)(F)O4)C(F)(F)CC)C(F)(F)CCC
• InChI: InChI=1S/C39H35F8N13O4/c1-6-10-37(42,43)23(48)14-24(36(40,41)7-2)57(5)15-25-50-33-20-8-9-22-31(63-38(44,45)61-22)28(20)52-27(59(33)55-25)13-19-12-21-29(32-30(19)62-39(46,47)64-32)53-35(49)60-34(21)51-26(56-60)16-58-18(4)11-17(3)54-58/h8-9,11-12,14,48H,6-7,10,13,15-16H2,1-5H3,(H2,49,53)/b24-14?,48-23-
• InChIKey: UTSOGMRSBNYVHC-XUXFGKSDSA-N
• XLogP: 7.36
• TPSA: 194.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 13
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	901.78
LogP ≤ 5	7.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 15-[[12,12-difluoro-4-[[methyl-(3,3,7,7-tetrafluoro-6-iminodec-4-en-4-yl)amino]methyl]-11,13-dioxa-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.010,14]hexadeca-1(9),2,4,7,10(14),15-hexaen-7-yl]methyl]-4-[(3,5-dimethylpyrazol-1-yl)methyl]-12,12-difluoro-11,13-dioxa-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.010,14]hexadeca-1(9),2,4,7,10(14),15-hexaen-7-amine?

The IUPAC name of 15-[[12,12-difluoro-4-[[methyl-(3,3,7,7-tetrafluoro-6-iminodec-4-en-4-yl)amino]methyl]-11,13-dioxa-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.010,14]hexadeca-1(9),2,4,7,10(14),15-hexaen-7-yl]methyl]-4-[(3,5-dimethylpyrazol-1-yl)methyl]-12,12-difluoro-11,13-dioxa-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.010,14]hexadeca-1(9),2,4,7,10(14),15-hexaen-7-amine (CID 123579091) is 15-[[12,12-difluoro-4-[[methyl-(3,3,7,7-tetrafluoro-6-iminodec-4-en-4-yl)amino]methyl]-11,13-dioxa-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.010,14]hexadeca-1(9),2,4,7,10(14),15-hexaen-7-yl]methyl]-4-[(3,5-dimethylpyrazol-1-yl)methyl]-12,12-difluoro-11,13-dioxa-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.010,14]hexadeca-1(9),2,4,7,10(14),15-hexaen-7-amine.

What is the SMILES notation for 15-[[12,12-difluoro-4-[[methyl-(3,3,7,7-tetrafluoro-6-iminodec-4-en-4-yl)amino]methyl]-11,13-dioxa-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.010,14]hexadeca-1(9),2,4,7,10(14),15-hexaen-7-yl]methyl]-4-[(3,5-dimethylpyrazol-1-yl)methyl]-12,12-difluoro-11,13-dioxa-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.010,14]hexadeca-1(9),2,4,7,10(14),15-hexaen-7-amine?

The canonical SMILES for 15-[[12,12-difluoro-4-[[methyl-(3,3,7,7-tetrafluoro-6-iminodec-4-en-4-yl)amino]methyl]-11,13-dioxa-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.010,14]hexadeca-1(9),2,4,7,10(14),15-hexaen-7-yl]methyl]-4-[(3,5-dimethylpyrazol-1-yl)methyl]-12,12-difluoro-11,13-dioxa-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.010,14]hexadeca-1(9),2,4,7,10(14),15-hexaen-7-amine is [H]/N=C(/C=C(N(C)Cc1nc2c3ccc4c(c3nc(Cc3cc5c(nc(N)n6nc(Cn7nc(C)cc7C)nc56)c5c3OC(F)(F)O5)n2n1)OC(F)(F)O4)C(F)(F)CC)C(F)(F)CCC.

What is the InChIKey of 15-[[12,12-difluoro-4-[[methyl-(3,3,7,7-tetrafluoro-6-iminodec-4-en-4-yl)amino]methyl]-11,13-dioxa-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.010,14]hexadeca-1(9),2,4,7,10(14),15-hexaen-7-yl]methyl]-4-[(3,5-dimethylpyrazol-1-yl)methyl]-12,12-difluoro-11,13-dioxa-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.010,14]hexadeca-1(9),2,4,7,10(14),15-hexaen-7-amine?

The InChIKey is UTSOGMRSBNYVHC-XUXFGKSDSA-N. The full InChI is InChI=1S/C39H35F8N13O4/c1-6-10-37(42,43)23(48)14-24(36(40,41)7-2)57(5)15-25-50-33-20-8-9-22-31(63-38(44,45)61-22)28(20)52-27(59(33)55-25)13-19-12-21-29(32-30(19)62-39(46,47)64-32)53-35(49)60-34(21)51-26(56-60)16-58-18(4)11-17(3)54-58/h8-9,11-12,14,48H,6-7,10,13,15-16H2,1-5H3,(H2,49,53)/b24-14?,48-23-.

What are the key properties of 15-[[12,12-difluoro-4-[[methyl-(3,3,7,7-tetrafluoro-6-iminodec-4-en-4-yl)amino]methyl]-11,13-dioxa-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.010,14]hexadeca-1(9),2,4,7,10(14),15-hexaen-7-yl]methyl]-4-[(3,5-dimethylpyrazol-1-yl)methyl]-12,12-difluoro-11,13-dioxa-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.010,14]hexadeca-1(9),2,4,7,10(14),15-hexaen-7-amine?

15-[[12,12-difluoro-4-[[methyl-(3,3,7,7-tetrafluoro-6-iminodec-4-en-4-yl)amino]methyl]-11,13-dioxa-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.010,14]hexadeca-1(9),2,4,7,10(14),15-hexaen-7-yl]methyl]-4-[(3,5-dimethylpyrazol-1-yl)methyl]-12,12-difluoro-11,13-dioxa-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.010,14]hexadeca-1(9),2,4,7,10(14),15-hexaen-7-amine has a molecular weight of 901.78 g/mol, XLogP of 7.36, 13 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 15-[[12,12-difluoro-4-[[methyl-(3,3,7,7-tetrafluoro-6-iminodec-4-en-4-yl)amino]methyl]-11,13-dioxa-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.010,14]hexadeca-1(9),2,4,7,10(14),15-hexaen-7-yl]methyl]-4-[(3,5-dimethylpyrazol-1-yl)methyl]-12,12-difluoro-11,13-dioxa-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.010,14]hexadeca-1(9),2,4,7,10(14),15-hexaen-7-amine is sourced from PubChem (CID 123579091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).