8-chloro-6-N-[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-quinolin-7-ylmethyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-quinolin-7-yl-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine;8-chloro-4-[(5-fluoro-6-methyl-3-pyridinyl)amino]-6-[[(S)-[3-(oxetan-3-yl)-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]amino]quinoline-3-carbonitrile;8-chloro-4-[(5-fluoro-6-methyl-3-pyridinyl)amino]-6-[[(S)-pyridin-3-yl-[3-(3-pyrrolidin-1-ylpropyl)-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile

C122H118Cl4F7N33O — CID 160991755

About 8-chloro-6-N-[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-quinolin-7-ylmethyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-quinolin-7-yl-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine;8-chloro-4-[(5-fluoro-6-methyl-3-pyridinyl)amino]-6-[[(S)-[3-(oxetan-3-yl)-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]amino]quinoline-3-carbonitrile;8-chloro-4-[(5-fluoro-6-methyl-3-pyridinyl)amino]-6-[[(S)-pyridin-3-yl-[3-(3-pyrrolidin-1-ylpropyl)-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile

8-chloro-6-N-[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-quinolin-7-ylmethyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-quinolin-7-yl-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine;8-chloro-4-[(5-fluoro-6-methyl-3-pyridinyl)amino]-6-[[(S)-[3-(oxetan-3-yl)-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]amino]quinoline-3-carbonitrile;8-chloro-4-[(5-fluoro-6-methyl-3-pyridinyl)amino]-6-[[(S)-pyridin-3-yl-[3-(3-pyrrolidin-1-ylpropyl)-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile (PubChem CID 160991755) has the molecular formula C122H118Cl4F7N33O and a molecular weight of 2337.31 g/mol. Its IUPAC name is 8-chloro-6-N-[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-quinolin-7-ylmethyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-quinolin-7-yl-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine;8-chloro-4-[(5-fluoro-6-methyl-3-pyridinyl)amino]-6-[[(S)-[3-(oxetan-3-yl)-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]amino]quinoline-3-carbonitrile;8-chloro-4-[(5-fluoro-6-methyl-3-pyridinyl)amino]-6-[[(S)-pyridin-3-yl-[3-(3-pyrrolidin-1-ylpropyl)-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 8-chloro-6-N-[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-quinolin-7-ylmethyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-quinolin-7-yl-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine;8-chloro-4-[(5-fluoro-6-methyl-3-pyridinyl)amino]-6-[[(S)-[3-(oxetan-3-yl)-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]amino]quinoline-3-carbonitrile;8-chloro-4-[(5-fluoro-6-methyl-3-pyridinyl)amino]-6-[[(S)-pyridin-3-yl-[3-(3-pyrrolidin-1-ylpropyl)-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile
• PubChem CID: 160991755
• Molecular Formula: C122H118Cl4F7N33O
• Molecular Weight: 2337.31 g/mol
• Exact Mass: 2333.88
• IUPAC Name: 8-chloro-6-N-[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-quinolin-7-ylmethyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-quinolin-7-yl-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine;8-chloro-4-[(5-fluoro-6-methyl-3-pyridinyl)amino]-6-[[(S)-[3-(oxetan-3-yl)-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]amino]quinoline-3-carbonitrile;8-chloro-4-[(5-fluoro-6-methyl-3-pyridinyl)amino]-6-[[(S)-pyridin-3-yl-[3-(3-pyrrolidin-1-ylpropyl)-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile
• SMILES: C#Cc1cnc2c(Cl)cc(N[C@H](C3=CN(C4(C(F)(F)F)CC4)NN3)c3ccc4cccnc4c3)cc2c1NCC(C)(C)C.C#Cc1cnc2c(Cl)cc(N[C@H](C3=CN(C4(C(F)F)CC4)NN3)c3ccc4cccnc4c3)cc2c1NCC(C)(C)C.Cc1ncc(Nc2c(C#N)cnc3c(Cl)cc(N[C@H](C4=CN(C5COC5)NN4)c4cccnc4)cc23)cc1F.Cc1ncc(Nc2c(C#N)cnc3c(Cl)cc(N[C@H](C4=CN(CCCN5CCCC5)NN4)c4cccnc4)cc23)cc1F
• InChI: InChI=1S/C32H31ClF3N7.C32H32ClF2N7.C31H32ClFN10.C27H23ClFN9O/c1-5-19-16-38-29-23(27(19)39-18-30(2,3)4)14-22(15-24(29)33)40-28(21-9-8-20-7-6-12-37-25(20)13-21)26-17-43(42-41-26)31(10-11-31)32(34,35)36;1-5-19-16-37-29-23(27(19)38-18-31(2,3)4)14-22(15-24(29)33)39-28(21-9-8-20-7-6-12-36-25(20)13-21)26-17-42(41-40-26)32(10-11-32)30(34)35;1-20-27(33)14-24(18-36-20)39-29-22(15-34)17-37-31-25(29)12-23(13-26(31)32)38-30(21-6-4-7-35-16-21)28-19-43(41-40-28)11-5-10-42-8-2-3-9-42;1-15-23(29)7-19(11-32-15)35-25-17(8-30)10-33-27-21(25)5-18(6-22(27)28)34-26(16-3-2-4-31-9-16)24-12-38(37-36-24)20-13-39-14-20/h1,6-9,12-17,28,40-42H,10-11,18H2,2-4H3,(H,38,39);1,6-9,12-17,28,30,39-41H,10-11,18H2,2-4H3,(H,37,38);4,6-7,12-14,16-19,30,38,40-41H,2-3,5,8-11H2,1H3,(H,37,39);2-7,9-12,20,26,34,36-37H,13-14H2,1H3,(H,33,35)/t2*28-;30-;26-/m0000/s1
• InChIKey: TUSJEHVZBHGYIX-TVFPSFGVSA-N
• XLogP: 24.29
• TPSA: 394.39 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 34
• Rotatable Bonds: 32
• Heavy Atoms: 167
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2337.31
LogP ≤ 5	24.29
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-chloro-6-N-[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-quinolin-7-ylmethyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-quinolin-7-yl-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine;8-chloro-4-[(5-fluoro-6-methyl-3-pyridinyl)amino]-6-[[(S)-[3-(oxetan-3-yl)-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]amino]quinoline-3-carbonitrile;8-chloro-4-[(5-fluoro-6-methyl-3-pyridinyl)amino]-6-[[(S)-pyridin-3-yl-[3-(3-pyrrolidin-1-ylpropyl)-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile?

The IUPAC name of 8-chloro-6-N-[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-quinolin-7-ylmethyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-quinolin-7-yl-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine;8-chloro-4-[(5-fluoro-6-methyl-3-pyridinyl)amino]-6-[[(S)-[3-(oxetan-3-yl)-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]amino]quinoline-3-carbonitrile;8-chloro-4-[(5-fluoro-6-methyl-3-pyridinyl)amino]-6-[[(S)-pyridin-3-yl-[3-(3-pyrrolidin-1-ylpropyl)-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile (CID 160991755) is 8-chloro-6-N-[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-quinolin-7-ylmethyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-quinolin-7-yl-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine;8-chloro-4-[(5-fluoro-6-methyl-3-pyridinyl)amino]-6-[[(S)-[3-(oxetan-3-yl)-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]amino]quinoline-3-carbonitrile;8-chloro-4-[(5-fluoro-6-methyl-3-pyridinyl)amino]-6-[[(S)-pyridin-3-yl-[3-(3-pyrrolidin-1-ylpropyl)-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile.

What is the SMILES notation for 8-chloro-6-N-[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-quinolin-7-ylmethyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-quinolin-7-yl-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine;8-chloro-4-[(5-fluoro-6-methyl-3-pyridinyl)amino]-6-[[(S)-[3-(oxetan-3-yl)-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]amino]quinoline-3-carbonitrile;8-chloro-4-[(5-fluoro-6-methyl-3-pyridinyl)amino]-6-[[(S)-pyridin-3-yl-[3-(3-pyrrolidin-1-ylpropyl)-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile?

The canonical SMILES for 8-chloro-6-N-[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-quinolin-7-ylmethyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-quinolin-7-yl-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine;8-chloro-4-[(5-fluoro-6-methyl-3-pyridinyl)amino]-6-[[(S)-[3-(oxetan-3-yl)-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]amino]quinoline-3-carbonitrile;8-chloro-4-[(5-fluoro-6-methyl-3-pyridinyl)amino]-6-[[(S)-pyridin-3-yl-[3-(3-pyrrolidin-1-ylpropyl)-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile is C#Cc1cnc2c(Cl)cc(N[C@H](C3=CN(C4(C(F)(F)F)CC4)NN3)c3ccc4cccnc4c3)cc2c1NCC(C)(C)C.C#Cc1cnc2c(Cl)cc(N[C@H](C3=CN(C4(C(F)F)CC4)NN3)c3ccc4cccnc4c3)cc2c1NCC(C)(C)C.Cc1ncc(Nc2c(C#N)cnc3c(Cl)cc(N[C@H](C4=CN(C5COC5)NN4)c4cccnc4)cc23)cc1F.Cc1ncc(Nc2c(C#N)cnc3c(Cl)cc(N[C@H](C4=CN(CCCN5CCCC5)NN4)c4cccnc4)cc23)cc1F.

What is the InChIKey of 8-chloro-6-N-[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-quinolin-7-ylmethyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-quinolin-7-yl-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine;8-chloro-4-[(5-fluoro-6-methyl-3-pyridinyl)amino]-6-[[(S)-[3-(oxetan-3-yl)-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]amino]quinoline-3-carbonitrile;8-chloro-4-[(5-fluoro-6-methyl-3-pyridinyl)amino]-6-[[(S)-pyridin-3-yl-[3-(3-pyrrolidin-1-ylpropyl)-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile?

The InChIKey is TUSJEHVZBHGYIX-TVFPSFGVSA-N. The full InChI is InChI=1S/C32H31ClF3N7.C32H32ClF2N7.C31H32ClFN10.C27H23ClFN9O/c1-5-19-16-38-29-23(27(19)39-18-30(2,3)4)14-22(15-24(29)33)40-28(21-9-8-20-7-6-12-37-25(20)13-21)26-17-43(42-41-26)31(10-11-31)32(34,35)36;1-5-19-16-37-29-23(27(19)38-18-31(2,3)4)14-22(15-24(29)33)39-28(21-9-8-20-7-6-12-36-25(20)13-21)26-17-42(41-40-26)32(10-11-32)30(34)35;1-20-27(33)14-24(18-36-20)39-29-22(15-34)17-37-31-25(29)12-23(13-26(31)32)38-30(21-6-4-7-35-16-21)28-19-43(41-40-28)11-5-10-42-8-2-3-9-42;1-15-23(29)7-19(11-32-15)35-25-17(8-30)10-33-27-21(25)5-18(6-22(27)28)34-26(16-3-2-4-31-9-16)24-12-38(37-36-24)20-13-39-14-20/h1,6-9,12-17,28,40-42H,10-11,18H2,2-4H3,(H,38,39);1,6-9,12-17,28,30,39-41H,10-11,18H2,2-4H3,(H,37,38);4,6-7,12-14,16-19,30,38,40-41H,2-3,5,8-11H2,1H3,(H,37,39);2-7,9-12,20,26,34,36-37H,13-14H2,1H3,(H,33,35)/t2*28-;30-;26-/m0000/s1.

What are the key properties of 8-chloro-6-N-[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-quinolin-7-ylmethyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-quinolin-7-yl-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine;8-chloro-4-[(5-fluoro-6-methyl-3-pyridinyl)amino]-6-[[(S)-[3-(oxetan-3-yl)-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]amino]quinoline-3-carbonitrile;8-chloro-4-[(5-fluoro-6-methyl-3-pyridinyl)amino]-6-[[(S)-pyridin-3-yl-[3-(3-pyrrolidin-1-ylpropyl)-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile?

8-chloro-6-N-[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-quinolin-7-ylmethyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-quinolin-7-yl-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine;8-chloro-4-[(5-fluoro-6-methyl-3-pyridinyl)amino]-6-[[(S)-[3-(oxetan-3-yl)-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]amino]quinoline-3-carbonitrile;8-chloro-4-[(5-fluoro-6-methyl-3-pyridinyl)amino]-6-[[(S)-pyridin-3-yl-[3-(3-pyrrolidin-1-ylpropyl)-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile has a molecular weight of 2337.31 g/mol, XLogP of 24.29, 32 rotatable bonds, 16 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for 8-chloro-6-N-[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-quinolin-7-ylmethyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-quinolin-7-yl-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine;8-chloro-4-[(5-fluoro-6-methyl-3-pyridinyl)amino]-6-[[(S)-[3-(oxetan-3-yl)-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]amino]quinoline-3-carbonitrile;8-chloro-4-[(5-fluoro-6-methyl-3-pyridinyl)amino]-6-[[(S)-pyridin-3-yl-[3-(3-pyrrolidin-1-ylpropyl)-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile is sourced from PubChem (CID 160991755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).