8-chloro-6-N-[(R)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(2-methylpyrazol-3-yl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-6-[[(S)-2,3-dihydro-1H-triazol-4-yl-(6-fluoro-3-pyridinyl)methyl]amino]-4-[(5-fluoro-6-methyl-3-pyridinyl)amino]quinoline-3-carbonitrile;8-chloro-6-[[(R)-2,3-dihydro-1H-triazol-4-yl-(2-methylpyrazol-3-yl)methyl]amino]-4-[(5-fluoro-6-methyl-3-pyridinyl)amino]quinoline-3-carbonitrile;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(S)-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-8-carbonitrile

C106H101Cl3F8N36 — CID 160561423

About 8-chloro-6-N-[(R)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(2-methylpyrazol-3-yl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-6-[[(S)-2,3-dihydro-1H-triazol-4-yl-(6-fluoro-3-pyridinyl)methyl]amino]-4-[(5-fluoro-6-methyl-3-pyridinyl)amino]quinoline-3-carbonitrile;8-chloro-6-[[(R)-2,3-dihydro-1H-triazol-4-yl-(2-methylpyrazol-3-yl)methyl]amino]-4-[(5-fluoro-6-methyl-3-pyridinyl)amino]quinoline-3-carbonitrile;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(S)-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-8-carbonitrile

8-chloro-6-N-[(R)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(2-methylpyrazol-3-yl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-6-[[(S)-2,3-dihydro-1H-triazol-4-yl-(6-fluoro-3-pyridinyl)methyl]amino]-4-[(5-fluoro-6-methyl-3-pyridinyl)amino]quinoline-3-carbonitrile;8-chloro-6-[[(R)-2,3-dihydro-1H-triazol-4-yl-(2-methylpyrazol-3-yl)methyl]amino]-4-[(5-fluoro-6-methyl-3-pyridinyl)amino]quinoline-3-carbonitrile;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(S)-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-8-carbonitrile (PubChem CID 160561423) has the molecular formula C106H101Cl3F8N36 and a molecular weight of 2137.57 g/mol. Its IUPAC name is 8-chloro-6-N-[(R)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(2-methylpyrazol-3-yl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-6-[[(S)-2,3-dihydro-1H-triazol-4-yl-(6-fluoro-3-pyridinyl)methyl]amino]-4-[(5-fluoro-6-methyl-3-pyridinyl)amino]quinoline-3-carbonitrile;8-chloro-6-[[(R)-2,3-dihydro-1H-triazol-4-yl-(2-methylpyrazol-3-yl)methyl]amino]-4-[(5-fluoro-6-methyl-3-pyridinyl)amino]quinoline-3-carbonitrile;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(S)-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-8-carbonitrile.

Molecular Properties

• Compound Name: 8-chloro-6-N-[(R)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(2-methylpyrazol-3-yl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-6-[[(S)-2,3-dihydro-1H-triazol-4-yl-(6-fluoro-3-pyridinyl)methyl]amino]-4-[(5-fluoro-6-methyl-3-pyridinyl)amino]quinoline-3-carbonitrile;8-chloro-6-[[(R)-2,3-dihydro-1H-triazol-4-yl-(2-methylpyrazol-3-yl)methyl]amino]-4-[(5-fluoro-6-methyl-3-pyridinyl)amino]quinoline-3-carbonitrile;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(S)-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-8-carbonitrile
• PubChem CID: 160561423
• Molecular Formula: C106H101Cl3F8N36
• Molecular Weight: 2137.57 g/mol
• Exact Mass: 2134.79
• IUPAC Name: 8-chloro-6-N-[(R)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(2-methylpyrazol-3-yl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-6-[[(S)-2,3-dihydro-1H-triazol-4-yl-(6-fluoro-3-pyridinyl)methyl]amino]-4-[(5-fluoro-6-methyl-3-pyridinyl)amino]quinoline-3-carbonitrile;8-chloro-6-[[(R)-2,3-dihydro-1H-triazol-4-yl-(2-methylpyrazol-3-yl)methyl]amino]-4-[(5-fluoro-6-methyl-3-pyridinyl)amino]quinoline-3-carbonitrile;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(S)-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-8-carbonitrile
• SMILES: C#Cc1cnc2c(C#N)cc(N[C@H](C3=CN(C4(C(F)(F)F)CC4)NN3)c3ccnc4c3ccn4C)cc2c1NCC(C)(C)C.C#Cc1cnc2c(Cl)cc(N[C@H](C3=CN(C4(C(F)F)CC4)NN3)c3ccnn3C)cc2c1NCC(C)(C)C.Cc1ncc(Nc2c(C#N)cnc3c(Cl)cc(N[C@H](C4=CNNN4)c4ccc(F)nc4)cc23)cc1F.Cc1ncc(Nc2c(C#N)cnc3c(Cl)cc(N[C@H](C4=CNNN4)c4ccnn4C)cc23)cc1F
• InChI: InChI=1S/C32H32F3N9.C27H31ClF2N8.C24H18ClF2N9.C23H20ClFN10/c1-6-19-16-38-27-20(15-36)13-21(14-24(27)26(19)39-18-30(2,3)4)40-28(22-7-11-37-29-23(22)8-12-43(29)5)25-17-44(42-41-25)31(9-10-31)32(33,34)35;1-6-16-13-31-23-18(22(16)32-15-26(2,3)4)11-17(12-19(23)28)34-24(21-7-10-33-37(21)5)20-14-38(36-35-20)27(8-9-27)25(29)30;1-12-19(26)6-16(10-29-12)34-22-14(7-28)9-31-24-17(22)4-15(5-18(24)25)33-23(20-11-32-36-35-20)13-2-3-21(27)30-8-13;1-12-18(25)7-15(10-27-12)32-21-13(8-26)9-28-22-16(21)5-14(6-17(22)24)31-23(19-11-29-34-33-19)20-3-4-30-35(20)2/h1,7-8,11-14,16-17,28,40-42H,9-10,18H2,2-5H3,(H,38,39);1,7,10-14,24-25,34-36H,8-9,15H2,2-5H3,(H,31,32);2-6,8-11,23,32-33,35-36H,1H3,(H,31,34);3-7,9-11,23,29,31,33-34H,1-2H3,(H,28,32)/t28-;24-;2*23-/m0101/s1
• InChIKey: QZJAYZGXFNKEBO-GFCZMKJPSA-N
• XLogP: 19.20
• TPSA: 438.08 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 36
• Rotatable Bonds: 27
• Heavy Atoms: 153
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2137.57
LogP ≤ 5	19.20
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-chloro-6-N-[(R)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(2-methylpyrazol-3-yl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-6-[[(S)-2,3-dihydro-1H-triazol-4-yl-(6-fluoro-3-pyridinyl)methyl]amino]-4-[(5-fluoro-6-methyl-3-pyridinyl)amino]quinoline-3-carbonitrile;8-chloro-6-[[(R)-2,3-dihydro-1H-triazol-4-yl-(2-methylpyrazol-3-yl)methyl]amino]-4-[(5-fluoro-6-methyl-3-pyridinyl)amino]quinoline-3-carbonitrile;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(S)-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-8-carbonitrile?

The IUPAC name of 8-chloro-6-N-[(R)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(2-methylpyrazol-3-yl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-6-[[(S)-2,3-dihydro-1H-triazol-4-yl-(6-fluoro-3-pyridinyl)methyl]amino]-4-[(5-fluoro-6-methyl-3-pyridinyl)amino]quinoline-3-carbonitrile;8-chloro-6-[[(R)-2,3-dihydro-1H-triazol-4-yl-(2-methylpyrazol-3-yl)methyl]amino]-4-[(5-fluoro-6-methyl-3-pyridinyl)amino]quinoline-3-carbonitrile;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(S)-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-8-carbonitrile (CID 160561423) is 8-chloro-6-N-[(R)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(2-methylpyrazol-3-yl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-6-[[(S)-2,3-dihydro-1H-triazol-4-yl-(6-fluoro-3-pyridinyl)methyl]amino]-4-[(5-fluoro-6-methyl-3-pyridinyl)amino]quinoline-3-carbonitrile;8-chloro-6-[[(R)-2,3-dihydro-1H-triazol-4-yl-(2-methylpyrazol-3-yl)methyl]amino]-4-[(5-fluoro-6-methyl-3-pyridinyl)amino]quinoline-3-carbonitrile;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(S)-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-8-carbonitrile.

What is the SMILES notation for 8-chloro-6-N-[(R)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(2-methylpyrazol-3-yl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-6-[[(S)-2,3-dihydro-1H-triazol-4-yl-(6-fluoro-3-pyridinyl)methyl]amino]-4-[(5-fluoro-6-methyl-3-pyridinyl)amino]quinoline-3-carbonitrile;8-chloro-6-[[(R)-2,3-dihydro-1H-triazol-4-yl-(2-methylpyrazol-3-yl)methyl]amino]-4-[(5-fluoro-6-methyl-3-pyridinyl)amino]quinoline-3-carbonitrile;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(S)-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-8-carbonitrile?

The canonical SMILES for 8-chloro-6-N-[(R)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(2-methylpyrazol-3-yl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-6-[[(S)-2,3-dihydro-1H-triazol-4-yl-(6-fluoro-3-pyridinyl)methyl]amino]-4-[(5-fluoro-6-methyl-3-pyridinyl)amino]quinoline-3-carbonitrile;8-chloro-6-[[(R)-2,3-dihydro-1H-triazol-4-yl-(2-methylpyrazol-3-yl)methyl]amino]-4-[(5-fluoro-6-methyl-3-pyridinyl)amino]quinoline-3-carbonitrile;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(S)-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-8-carbonitrile is C#Cc1cnc2c(C#N)cc(N[C@H](C3=CN(C4(C(F)(F)F)CC4)NN3)c3ccnc4c3ccn4C)cc2c1NCC(C)(C)C.C#Cc1cnc2c(Cl)cc(N[C@H](C3=CN(C4(C(F)F)CC4)NN3)c3ccnn3C)cc2c1NCC(C)(C)C.Cc1ncc(Nc2c(C#N)cnc3c(Cl)cc(N[C@H](C4=CNNN4)c4ccc(F)nc4)cc23)cc1F.Cc1ncc(Nc2c(C#N)cnc3c(Cl)cc(N[C@H](C4=CNNN4)c4ccnn4C)cc23)cc1F.

What is the InChIKey of 8-chloro-6-N-[(R)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(2-methylpyrazol-3-yl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-6-[[(S)-2,3-dihydro-1H-triazol-4-yl-(6-fluoro-3-pyridinyl)methyl]amino]-4-[(5-fluoro-6-methyl-3-pyridinyl)amino]quinoline-3-carbonitrile;8-chloro-6-[[(R)-2,3-dihydro-1H-triazol-4-yl-(2-methylpyrazol-3-yl)methyl]amino]-4-[(5-fluoro-6-methyl-3-pyridinyl)amino]quinoline-3-carbonitrile;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(S)-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-8-carbonitrile?

The InChIKey is QZJAYZGXFNKEBO-GFCZMKJPSA-N. The full InChI is InChI=1S/C32H32F3N9.C27H31ClF2N8.C24H18ClF2N9.C23H20ClFN10/c1-6-19-16-38-27-20(15-36)13-21(14-24(27)26(19)39-18-30(2,3)4)40-28(22-7-11-37-29-23(22)8-12-43(29)5)25-17-44(42-41-25)31(9-10-31)32(33,34)35;1-6-16-13-31-23-18(22(16)32-15-26(2,3)4)11-17(12-19(23)28)34-24(21-7-10-33-37(21)5)20-14-38(36-35-20)27(8-9-27)25(29)30;1-12-19(26)6-16(10-29-12)34-22-14(7-28)9-31-24-17(22)4-15(5-18(24)25)33-23(20-11-32-36-35-20)13-2-3-21(27)30-8-13;1-12-18(25)7-15(10-27-12)32-21-13(8-26)9-28-22-16(21)5-14(6-17(22)24)31-23(19-11-29-34-33-19)20-3-4-30-35(20)2/h1,7-8,11-14,16-17,28,40-42H,9-10,18H2,2-5H3,(H,38,39);1,7,10-14,24-25,34-36H,8-9,15H2,2-5H3,(H,31,32);2-6,8-11,23,32-33,35-36H,1H3,(H,31,34);3-7,9-11,23,29,31,33-34H,1-2H3,(H,28,32)/t28-;24-;2*23-/m0101/s1.

What are the key properties of 8-chloro-6-N-[(R)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(2-methylpyrazol-3-yl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-6-[[(S)-2,3-dihydro-1H-triazol-4-yl-(6-fluoro-3-pyridinyl)methyl]amino]-4-[(5-fluoro-6-methyl-3-pyridinyl)amino]quinoline-3-carbonitrile;8-chloro-6-[[(R)-2,3-dihydro-1H-triazol-4-yl-(2-methylpyrazol-3-yl)methyl]amino]-4-[(5-fluoro-6-methyl-3-pyridinyl)amino]quinoline-3-carbonitrile;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(S)-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-8-carbonitrile?

8-chloro-6-N-[(R)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(2-methylpyrazol-3-yl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-6-[[(S)-2,3-dihydro-1H-triazol-4-yl-(6-fluoro-3-pyridinyl)methyl]amino]-4-[(5-fluoro-6-methyl-3-pyridinyl)amino]quinoline-3-carbonitrile;8-chloro-6-[[(R)-2,3-dihydro-1H-triazol-4-yl-(2-methylpyrazol-3-yl)methyl]amino]-4-[(5-fluoro-6-methyl-3-pyridinyl)amino]quinoline-3-carbonitrile;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(S)-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-8-carbonitrile has a molecular weight of 2137.57 g/mol, XLogP of 19.20, 27 rotatable bonds, 18 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for 8-chloro-6-N-[(R)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(2-methylpyrazol-3-yl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-6-[[(S)-2,3-dihydro-1H-triazol-4-yl-(6-fluoro-3-pyridinyl)methyl]amino]-4-[(5-fluoro-6-methyl-3-pyridinyl)amino]quinoline-3-carbonitrile;8-chloro-6-[[(R)-2,3-dihydro-1H-triazol-4-yl-(2-methylpyrazol-3-yl)methyl]amino]-4-[(5-fluoro-6-methyl-3-pyridinyl)amino]quinoline-3-carbonitrile;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(S)-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-8-carbonitrile is sourced from PubChem (CID 160561423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).