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);bis(3-[[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]amino]-4-(2,2,2-trifluoroethylamino)cyclobut-3-ene-1,2-dione);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

C143H162Cl9F13N30O11 — CID 159888969

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);bis(3-[[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]amino]-4-(2,2,2-trifluoroethylamino)cyclobut-3-ene-1,2-dione);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);bis(3-[[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]amino]-4-(2,2,2-trifluoroethylamino)cyclobut-3-ene-1,2-dione);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 159888969) has the molecular formula C143H162Cl9F13N30O11 and a molecular weight of 3043.12 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);bis(3-[[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]amino]-4-(2,2,2-trifluoroethylamino)cyclobut-3-ene-1,2-dione);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);bis(3-[[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]amino]-4-(2,2,2-trifluoroethylamino)cyclobut-3-ene-1,2-dione);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: 159888969
• Molecular Formula: C143H162Cl9F13N30O11
• Molecular Weight: 3043.12 g/mol
• Exact Mass: 3037.00
• 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);bis(3-[[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]amino]-4-(2,2,2-trifluoroethylamino)cyclobut-3-ene-1,2-dione);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(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(NCC(F)(F)F)c(=O)c3=O)cc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2F)CC1.CC[C@H]1CN(c2ncc(Nc3c(NCC(F)(F)F)c(=O)c3=O)cc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2F)CC1
• InChI: InChI=1S/C31H36ClF3N6O3.2C29H32Cl2F4N6O2.2C27H31Cl2FN6O2/c1-2-22-18-40(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*1-2-20-15-40(9-10-41(20)21-5-7-39(8-6-21)14-17-3-4-18(30)11-23(17)32)28-22(31)12-19(13-36-28)38-25-24(26(42)27(25)43)37-16-29(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/h3-4,7-8,15-16,20,22-23,37-38H,2,5-6,9-14,17-18H2,1H3;2*3-4,11-13,20-21,37-38H,2,5-10,14-16H2,1H3;2*3-4,11-13,19-20,33H,2,5-10,14-15,31H2,1H3/t22-;2*20-;2*19-/m00000/s1
• InChIKey: NUMQMUXVKIIKKV-WFBCRWENSA-N
• XLogP: 23.95
• TPSA: 441.26 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 41
• Rotatable Bonds: 42
• Heavy Atoms: 206
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3043.12
LogP ≤ 5	23.95
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	41

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);bis(3-[[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]amino]-4-(2,2,2-trifluoroethylamino)cyclobut-3-ene-1,2-dione);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);bis(3-[[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]amino]-4-(2,2,2-trifluoroethylamino)cyclobut-3-ene-1,2-dione);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 159888969) 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);bis(3-[[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]amino]-4-(2,2,2-trifluoroethylamino)cyclobut-3-ene-1,2-dione);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);bis(3-[[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]amino]-4-(2,2,2-trifluoroethylamino)cyclobut-3-ene-1,2-dione);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);bis(3-[[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]amino]-4-(2,2,2-trifluoroethylamino)cyclobut-3-ene-1,2-dione);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(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(NCC(F)(F)F)c(=O)c3=O)cc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2F)CC1.CC[C@H]1CN(c2ncc(Nc3c(NCC(F)(F)F)c(=O)c3=O)cc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2F)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);bis(3-[[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]amino]-4-(2,2,2-trifluoroethylamino)cyclobut-3-ene-1,2-dione);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 NUMQMUXVKIIKKV-WFBCRWENSA-N. The full InChI is InChI=1S/C31H36ClF3N6O3.2C29H32Cl2F4N6O2.2C27H31Cl2FN6O2/c1-2-22-18-40(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*1-2-20-15-40(9-10-41(20)21-5-7-39(8-6-21)14-17-3-4-18(30)11-23(17)32)28-22(31)12-19(13-36-28)38-25-24(26(42)27(25)43)37-16-29(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/h3-4,7-8,15-16,20,22-23,37-38H,2,5-6,9-14,17-18H2,1H3;2*3-4,11-13,20-21,37-38H,2,5-10,14-16H2,1H3;2*3-4,11-13,19-20,33H,2,5-10,14-15,31H2,1H3/t22-;2*20-;2*19-/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);bis(3-[[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]amino]-4-(2,2,2-trifluoroethylamino)cyclobut-3-ene-1,2-dione);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);bis(3-[[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]amino]-4-(2,2,2-trifluoroethylamino)cyclobut-3-ene-1,2-dione);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 3043.12 g/mol, XLogP of 23.95, 42 rotatable bonds, 10 hydrogen bond donors, and 41 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);bis(3-[[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]amino]-4-(2,2,2-trifluoroethylamino)cyclobut-3-ene-1,2-dione);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 159888969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).