6-[(Z)-1-amino-3-[1-[1-(4-amino-2-fluorophenyl)-3,3-difluoropiperidin-4-yl]piperidin-4-yl]iminoprop-1-en-2-yl]-4-[6-[4-[1-(butylamino)ethenyl]-4-ethylpiperidin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrazine-3-carbonitrile;pentane

C49H67F3N12 — CID 162725746

About 6-[(Z)-1-amino-3-[1-[1-(4-amino-2-fluorophenyl)-3,3-difluoropiperidin-4-yl]piperidin-4-yl]iminoprop-1-en-2-yl]-4-[6-[4-[1-(butylamino)ethenyl]-4-ethylpiperidin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrazine-3-carbonitrile;pentane

6-[(Z)-1-amino-3-[1-[1-(4-amino-2-fluorophenyl)-3,3-difluoropiperidin-4-yl]piperidin-4-yl]iminoprop-1-en-2-yl]-4-[6-[4-[1-(butylamino)ethenyl]-4-ethylpiperidin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrazine-3-carbonitrile;pentane (PubChem CID 162725746) has the molecular formula C49H67F3N12 and a molecular weight of 881.15 g/mol. Its IUPAC name is 6-[(Z)-1-amino-3-[1-[1-(4-amino-2-fluorophenyl)-3,3-difluoropiperidin-4-yl]piperidin-4-yl]iminoprop-1-en-2-yl]-4-[6-[4-[1-(butylamino)ethenyl]-4-ethylpiperidin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrazine-3-carbonitrile;pentane.

Molecular Properties

• Compound Name: 6-[(Z)-1-amino-3-[1-[1-(4-amino-2-fluorophenyl)-3,3-difluoropiperidin-4-yl]piperidin-4-yl]iminoprop-1-en-2-yl]-4-[6-[4-[1-(butylamino)ethenyl]-4-ethylpiperidin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrazine-3-carbonitrile;pentane
• PubChem CID: 162725746
• Molecular Formula: C49H67F3N12
• Molecular Weight: 881.15 g/mol
• Exact Mass: 880.56
• IUPAC Name: 6-[(Z)-1-amino-3-[1-[1-(4-amino-2-fluorophenyl)-3,3-difluoropiperidin-4-yl]piperidin-4-yl]iminoprop-1-en-2-yl]-4-[6-[4-[1-(butylamino)ethenyl]-4-ethylpiperidin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrazine-3-carbonitrile;pentane
• SMILES: C=C(NCCCC)C1(CC)CCN(c2ccc(-c3nc(C(=C/N)/C=N/C4CCN(C5CCN(c6ccc(N)cc6F)CC5(F)F)CC4)cn4ncc(C#N)c34)cn2)CC1.CCCCC
• InChI: InChI=1S/C44H55F3N12.C5H12/c1-4-6-16-51-30(3)43(5-2)14-20-57(21-15-43)40-10-7-31(25-53-40)41-42-33(24-49)27-54-59(42)28-37(55-41)32(23-48)26-52-35-11-17-56(18-12-35)39-13-19-58(29-44(39,46)47)38-9-8-34(50)22-36(38)45;1-3-5-4-2/h7-10,22-23,25-28,35,39,51H,3-6,11-21,29,48,50H2,1-2H3;3-5H2,1-2H3/b32-23+,52-26+
• InChIKey: BGWMVMNPDUDEMB-QYIMVNKBSA-N
• XLogP: 9.23
• TPSA: 153.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	881.15
LogP ≤ 5	9.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[(Z)-1-amino-3-[1-[1-(4-amino-2-fluorophenyl)-3,3-difluoropiperidin-4-yl]piperidin-4-yl]iminoprop-1-en-2-yl]-4-[6-[4-[1-(butylamino)ethenyl]-4-ethylpiperidin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrazine-3-carbonitrile;pentane?

The IUPAC name of 6-[(Z)-1-amino-3-[1-[1-(4-amino-2-fluorophenyl)-3,3-difluoropiperidin-4-yl]piperidin-4-yl]iminoprop-1-en-2-yl]-4-[6-[4-[1-(butylamino)ethenyl]-4-ethylpiperidin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrazine-3-carbonitrile;pentane (CID 162725746) is 6-[(Z)-1-amino-3-[1-[1-(4-amino-2-fluorophenyl)-3,3-difluoropiperidin-4-yl]piperidin-4-yl]iminoprop-1-en-2-yl]-4-[6-[4-[1-(butylamino)ethenyl]-4-ethylpiperidin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrazine-3-carbonitrile;pentane.

What is the SMILES notation for 6-[(Z)-1-amino-3-[1-[1-(4-amino-2-fluorophenyl)-3,3-difluoropiperidin-4-yl]piperidin-4-yl]iminoprop-1-en-2-yl]-4-[6-[4-[1-(butylamino)ethenyl]-4-ethylpiperidin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrazine-3-carbonitrile;pentane?

The canonical SMILES for 6-[(Z)-1-amino-3-[1-[1-(4-amino-2-fluorophenyl)-3,3-difluoropiperidin-4-yl]piperidin-4-yl]iminoprop-1-en-2-yl]-4-[6-[4-[1-(butylamino)ethenyl]-4-ethylpiperidin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrazine-3-carbonitrile;pentane is C=C(NCCCC)C1(CC)CCN(c2ccc(-c3nc(C(=C/N)/C=N/C4CCN(C5CCN(c6ccc(N)cc6F)CC5(F)F)CC4)cn4ncc(C#N)c34)cn2)CC1.CCCCC.

What is the InChIKey of 6-[(Z)-1-amino-3-[1-[1-(4-amino-2-fluorophenyl)-3,3-difluoropiperidin-4-yl]piperidin-4-yl]iminoprop-1-en-2-yl]-4-[6-[4-[1-(butylamino)ethenyl]-4-ethylpiperidin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrazine-3-carbonitrile;pentane?

The InChIKey is BGWMVMNPDUDEMB-QYIMVNKBSA-N. The full InChI is InChI=1S/C44H55F3N12.C5H12/c1-4-6-16-51-30(3)43(5-2)14-20-57(21-15-43)40-10-7-31(25-53-40)41-42-33(24-49)27-54-59(42)28-37(55-41)32(23-48)26-52-35-11-17-56(18-12-35)39-13-19-58(29-44(39,46)47)38-9-8-34(50)22-36(38)45;1-3-5-4-2/h7-10,22-23,25-28,35,39,51H,3-6,11-21,29,48,50H2,1-2H3;3-5H2,1-2H3/b32-23+,52-26+;.

What are the key properties of 6-[(Z)-1-amino-3-[1-[1-(4-amino-2-fluorophenyl)-3,3-difluoropiperidin-4-yl]piperidin-4-yl]iminoprop-1-en-2-yl]-4-[6-[4-[1-(butylamino)ethenyl]-4-ethylpiperidin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrazine-3-carbonitrile;pentane?

6-[(Z)-1-amino-3-[1-[1-(4-amino-2-fluorophenyl)-3,3-difluoropiperidin-4-yl]piperidin-4-yl]iminoprop-1-en-2-yl]-4-[6-[4-[1-(butylamino)ethenyl]-4-ethylpiperidin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrazine-3-carbonitrile;pentane has a molecular weight of 881.15 g/mol, XLogP of 9.23, 15 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(Z)-1-amino-3-[1-[1-(4-amino-2-fluorophenyl)-3,3-difluoropiperidin-4-yl]piperidin-4-yl]iminoprop-1-en-2-yl]-4-[6-[4-[1-(butylamino)ethenyl]-4-ethylpiperidin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrazine-3-carbonitrile;pentane is sourced from PubChem (CID 162725746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).