bis(3-amino-4-[[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]amino]cyclobut-3-ene-1,2-dione);N-[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]acetamide;bis(3-[[5-chloro-6-[(3S)-3-ethyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]-3-pyridinyl]amino]-4-(cyclopropylamino)cyclobut-3-ene-1,2-dione)

C141H166Cl8F9N29O11 — CID 160647135

About bis(3-amino-4-[[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]amino]cyclobut-3-ene-1,2-dione);N-[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]acetamide;bis(3-[[5-chloro-6-[(3S)-3-ethyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]-3-pyridinyl]amino]-4-(cyclopropylamino)cyclobut-3-ene-1,2-dione)

bis(3-amino-4-[[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]amino]cyclobut-3-ene-1,2-dione);N-[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]acetamide;bis(3-[[5-chloro-6-[(3S)-3-ethyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]-3-pyridinyl]amino]-4-(cyclopropylamino)cyclobut-3-ene-1,2-dione) (PubChem CID 160647135) has the molecular formula C141H166Cl8F9N29O11 and a molecular weight of 2897.68 g/mol. Its IUPAC name is bis(3-amino-4-[[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]amino]cyclobut-3-ene-1,2-dione);N-[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]acetamide;bis(3-[[5-chloro-6-[(3S)-3-ethyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]-3-pyridinyl]amino]-4-(cyclopropylamino)cyclobut-3-ene-1,2-dione).

Molecular Properties

• Compound Name: bis(3-amino-4-[[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]amino]cyclobut-3-ene-1,2-dione);N-[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]acetamide;bis(3-[[5-chloro-6-[(3S)-3-ethyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]-3-pyridinyl]amino]-4-(cyclopropylamino)cyclobut-3-ene-1,2-dione)
• PubChem CID: 160647135
• Molecular Formula: C141H166Cl8F9N29O11
• Molecular Weight: 2897.68 g/mol
• Exact Mass: 2892.07
• IUPAC Name: bis(3-amino-4-[[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]amino]cyclobut-3-ene-1,2-dione);N-[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]acetamide;bis(3-[[5-chloro-6-[(3S)-3-ethyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]-3-pyridinyl]amino]-4-(cyclopropylamino)cyclobut-3-ene-1,2-dione)
• SMILES: CC[C@H]1CN(c2ncc(NC(C)=O)cc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2F)CC1.CC[C@H]1CN(c2ncc(Nc3c(N)c(=O)c3=O)cc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2F)CC1.CC[C@H]1CN(c2ncc(Nc3c(N)c(=O)c3=O)cc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2F)CC1.CC[C@H]1CN(c2ncc(Nc3c(NC4CC4)c(=O)c3=O)cc2Cl)CCN1C1CCN(Cc2ccc(OC(F)(F)F)cc2)CC1.CC[C@H]1CN(c2ncc(Nc3c(NC4CC4)c(=O)c3=O)cc2Cl)CCN1C1CCN(Cc2ccc(OC(F)(F)F)cc2)CC1
• InChI: InChI=1S/2C31H36ClF3N6O3.2C27H31Cl2FN6O2.C25H32Cl2FN5O/c2*1-2-22-18-40(30-25(32)15-21(16-36-30)38-27-26(28(42)29(27)43)37-20-5-6-20)13-14-41(22)23-9-11-39(12-10-23)17-19-3-7-24(8-4-19)44-31(33,34)35;2*1-2-19-15-35(27-21(29)12-18(13-32-27)33-24-23(31)25(37)26(24)38)9-10-36(19)20-5-7-34(8-6-20)14-16-3-4-17(28)11-22(16)30;1-3-21-16-32(25-23(27)13-20(14-29-25)30-17(2)34)10-11-33(21)22-6-8-31(9-7-22)15-18-4-5-19(26)12-24(18)28/h2*3-4,7-8,15-16,20,22-23,37-38H,2,5-6,9-14,17-18H2,1H3;2*3-4,11-13,19-20,33H,2,5-10,14-15,31H2,1H3;4-5,12-14,21-22H,3,6-11,15-16H2,1-2H3,(H,30,34)/t2*22-;2*19-;21-/m00000/s1
• InChIKey: RJXVYQSRJVFGEM-MWIDVIMDSA-N
• XLogP: 23.31
• TPSA: 421.39 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 39
• Rotatable Bonds: 40
• Heavy Atoms: 198
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2897.68
LogP ≤ 5	23.31
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	39

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis(3-amino-4-[[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]amino]cyclobut-3-ene-1,2-dione);N-[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]acetamide;bis(3-[[5-chloro-6-[(3S)-3-ethyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]-3-pyridinyl]amino]-4-(cyclopropylamino)cyclobut-3-ene-1,2-dione)?

The IUPAC name of bis(3-amino-4-[[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]amino]cyclobut-3-ene-1,2-dione);N-[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]acetamide;bis(3-[[5-chloro-6-[(3S)-3-ethyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]-3-pyridinyl]amino]-4-(cyclopropylamino)cyclobut-3-ene-1,2-dione) (CID 160647135) is bis(3-amino-4-[[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]amino]cyclobut-3-ene-1,2-dione);N-[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]acetamide;bis(3-[[5-chloro-6-[(3S)-3-ethyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]-3-pyridinyl]amino]-4-(cyclopropylamino)cyclobut-3-ene-1,2-dione).

What is the SMILES notation for bis(3-amino-4-[[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]amino]cyclobut-3-ene-1,2-dione);N-[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]acetamide;bis(3-[[5-chloro-6-[(3S)-3-ethyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]-3-pyridinyl]amino]-4-(cyclopropylamino)cyclobut-3-ene-1,2-dione)?

The canonical SMILES for bis(3-amino-4-[[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]amino]cyclobut-3-ene-1,2-dione);N-[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]acetamide;bis(3-[[5-chloro-6-[(3S)-3-ethyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]-3-pyridinyl]amino]-4-(cyclopropylamino)cyclobut-3-ene-1,2-dione) is CC[C@H]1CN(c2ncc(NC(C)=O)cc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2F)CC1.CC[C@H]1CN(c2ncc(Nc3c(N)c(=O)c3=O)cc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2F)CC1.CC[C@H]1CN(c2ncc(Nc3c(N)c(=O)c3=O)cc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2F)CC1.CC[C@H]1CN(c2ncc(Nc3c(NC4CC4)c(=O)c3=O)cc2Cl)CCN1C1CCN(Cc2ccc(OC(F)(F)F)cc2)CC1.CC[C@H]1CN(c2ncc(Nc3c(NC4CC4)c(=O)c3=O)cc2Cl)CCN1C1CCN(Cc2ccc(OC(F)(F)F)cc2)CC1.

What is the InChIKey of bis(3-amino-4-[[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]amino]cyclobut-3-ene-1,2-dione);N-[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]acetamide;bis(3-[[5-chloro-6-[(3S)-3-ethyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]-3-pyridinyl]amino]-4-(cyclopropylamino)cyclobut-3-ene-1,2-dione)?

The InChIKey is RJXVYQSRJVFGEM-MWIDVIMDSA-N. The full InChI is InChI=1S/2C31H36ClF3N6O3.2C27H31Cl2FN6O2.C25H32Cl2FN5O/c2*1-2-22-18-40(30-25(32)15-21(16-36-30)38-27-26(28(42)29(27)43)37-20-5-6-20)13-14-41(22)23-9-11-39(12-10-23)17-19-3-7-24(8-4-19)44-31(33,34)35;2*1-2-19-15-35(27-21(29)12-18(13-32-27)33-24-23(31)25(37)26(24)38)9-10-36(19)20-5-7-34(8-6-20)14-16-3-4-17(28)11-22(16)30;1-3-21-16-32(25-23(27)13-20(14-29-25)30-17(2)34)10-11-33(21)22-6-8-31(9-7-22)15-18-4-5-19(26)12-24(18)28/h2*3-4,7-8,15-16,20,22-23,37-38H,2,5-6,9-14,17-18H2,1H3;2*3-4,11-13,19-20,33H,2,5-10,14-15,31H2,1H3;4-5,12-14,21-22H,3,6-11,15-16H2,1-2H3,(H,30,34)/t2*22-;2*19-;21-/m00000/s1.

What are the key properties of bis(3-amino-4-[[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]amino]cyclobut-3-ene-1,2-dione);N-[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]acetamide;bis(3-[[5-chloro-6-[(3S)-3-ethyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]-3-pyridinyl]amino]-4-(cyclopropylamino)cyclobut-3-ene-1,2-dione)?

bis(3-amino-4-[[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]amino]cyclobut-3-ene-1,2-dione);N-[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]acetamide;bis(3-[[5-chloro-6-[(3S)-3-ethyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]-3-pyridinyl]amino]-4-(cyclopropylamino)cyclobut-3-ene-1,2-dione) has a molecular weight of 2897.68 g/mol, XLogP of 23.31, 40 rotatable bonds, 9 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for bis(3-amino-4-[[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]amino]cyclobut-3-ene-1,2-dione);N-[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]acetamide;bis(3-[[5-chloro-6-[(3S)-3-ethyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]-3-pyridinyl]amino]-4-(cyclopropylamino)cyclobut-3-ene-1,2-dione) is sourced from PubChem (CID 160647135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).