6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(5-methyl-1,3-thiazol-4-yl)methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile;8-chloro-6-N-[(R)-deuterio-pyridin-3-yl-(3-pyridin-3-yl-1,2-dihydrotriazol-5-yl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;4-[[1-(difluoromethyl)cyclopropyl]methylamino]-3-ethynyl-6-[[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-8-carbonitrile;4-(2,2-dimethylbutylamino)-6-[[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3,8-dicarbonitrile

C122H123Cl3F10N34S — CID 159734915

About 6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(5-methyl-1,3-thiazol-4-yl)methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile;8-chloro-6-N-[(R)-deuterio-pyridin-3-yl-(3-pyridin-3-yl-1,2-dihydrotriazol-5-yl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;4-[[1-(difluoromethyl)cyclopropyl]methylamino]-3-ethynyl-6-[[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-8-carbonitrile;4-(2,2-dimethylbutylamino)-6-[[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3,8-dicarbonitrile

6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(5-methyl-1,3-thiazol-4-yl)methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile;8-chloro-6-N-[(R)-deuterio-pyridin-3-yl-(3-pyridin-3-yl-1,2-dihydrotriazol-5-yl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;4-[[1-(difluoromethyl)cyclopropyl]methylamino]-3-ethynyl-6-[[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-8-carbonitrile;4-(2,2-dimethylbutylamino)-6-[[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3,8-dicarbonitrile (PubChem CID 159734915) has the molecular formula C122H123Cl3F10N34S and a molecular weight of 2394.98 g/mol. Its IUPAC name is 6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(5-methyl-1,3-thiazol-4-yl)methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile;8-chloro-6-N-[(R)-deuterio-pyridin-3-yl-(3-pyridin-3-yl-1,2-dihydrotriazol-5-yl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;4-[[1-(difluoromethyl)cyclopropyl]methylamino]-3-ethynyl-6-[[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-8-carbonitrile;4-(2,2-dimethylbutylamino)-6-[[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3,8-dicarbonitrile.

Molecular Properties

• Compound Name: 6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(5-methyl-1,3-thiazol-4-yl)methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile;8-chloro-6-N-[(R)-deuterio-pyridin-3-yl-(3-pyridin-3-yl-1,2-dihydrotriazol-5-yl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;4-[[1-(difluoromethyl)cyclopropyl]methylamino]-3-ethynyl-6-[[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-8-carbonitrile;4-(2,2-dimethylbutylamino)-6-[[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3,8-dicarbonitrile
• PubChem CID: 159734915
• Molecular Formula: C122H123Cl3F10N34S
• Molecular Weight: 2394.98 g/mol
• Exact Mass: 2391.94
• IUPAC Name: 6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(5-methyl-1,3-thiazol-4-yl)methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile;8-chloro-6-N-[(R)-deuterio-pyridin-3-yl-(3-pyridin-3-yl-1,2-dihydrotriazol-5-yl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;4-[[1-(difluoromethyl)cyclopropyl]methylamino]-3-ethynyl-6-[[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-8-carbonitrile;4-(2,2-dimethylbutylamino)-6-[[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3,8-dicarbonitrile
• SMILES: C#Cc1cnc2c(C#N)cc(N[C@H](C3=CN(C4(C(F)(F)F)CC4)NN3)c3ccc(F)nc3C)cc2c1NCC1(C(F)F)CC1.CCC(C)(C)CNc1c(C#N)cnc2c(C#N)cc(N[C@H](C3=CN(C4(C(F)(F)F)CC4)NN3)c3ccc(F)nc3C)cc12.Cc1ccc(Nc2c(C#N)cnc3c(Cl)cc(N[C@H](C4=CN(C5CCN(C(C)(C)C)CC5)NN4)c4ncsc4C)cc23)cc1Cl.[2H][C@](Nc1cc(Cl)c2ncc(C#C)c(NCC(C)(C)C)c2c1)(C1=CN(c2cccnc2)NN1)c1cccnc1
• InChI: InChI=1S/C33H37Cl2N9S.C30H26F6N8.C30H31F4N9.C29H29ClN8/c1-19-6-7-22(13-26(19)34)39-30-21(15-36)16-37-31-25(30)12-23(14-27(31)35)40-32(29-20(2)45-18-38-29)28-17-44(42-41-28)24-8-10-43(11-9-24)33(3,4)5;1-3-17-13-38-25-18(12-37)10-19(11-21(25)24(17)39-15-28(6-7-28)27(32)33)41-26(20-4-5-23(31)40-16(20)2)22-14-44(43-42-22)29(8-9-29)30(34,35)36;1-5-28(3,4)16-38-26-19(13-36)14-37-25-18(12-35)10-20(11-22(25)26)40-27(21-6-7-24(31)39-17(21)2)23-15-43(42-41-23)29(8-9-29)30(32,33)34;1-5-19-15-33-28-23(26(19)34-18-29(2,3)4)12-21(13-24(28)30)35-27(20-8-6-10-31-14-20)25-17-38(37-36-25)22-9-7-11-32-16-22/h6-7,12-14,16-18,24,32,40-42H,8-11H2,1-5H3,(H,37,39);1,4-5,10-11,13-14,26-27,41-43H,6-9,15H2,2H3,(H,38,39);6-7,10-11,14-15,27,40-42H,5,8-9,16H2,1-4H3,(H,37,38);1,6-17,27,35-37H,18H2,2-4H3,(H,33,34)/t32-;26-;2*27-/m1001/s1/i;;;27D
• InChIKey: NBSCLNRILXKMGA-WJSGJVDOSA-N
• XLogP: 25.34
• TPSA: 419.85 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 35
• Rotatable Bonds: 32
• Heavy Atoms: 170
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2394.98
LogP ≤ 5	25.34
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(5-methyl-1,3-thiazol-4-yl)methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile;8-chloro-6-N-[(R)-deuterio-pyridin-3-yl-(3-pyridin-3-yl-1,2-dihydrotriazol-5-yl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;4-[[1-(difluoromethyl)cyclopropyl]methylamino]-3-ethynyl-6-[[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-8-carbonitrile;4-(2,2-dimethylbutylamino)-6-[[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3,8-dicarbonitrile?

The IUPAC name of 6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(5-methyl-1,3-thiazol-4-yl)methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile;8-chloro-6-N-[(R)-deuterio-pyridin-3-yl-(3-pyridin-3-yl-1,2-dihydrotriazol-5-yl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;4-[[1-(difluoromethyl)cyclopropyl]methylamino]-3-ethynyl-6-[[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-8-carbonitrile;4-(2,2-dimethylbutylamino)-6-[[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3,8-dicarbonitrile (CID 159734915) is 6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(5-methyl-1,3-thiazol-4-yl)methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile;8-chloro-6-N-[(R)-deuterio-pyridin-3-yl-(3-pyridin-3-yl-1,2-dihydrotriazol-5-yl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;4-[[1-(difluoromethyl)cyclopropyl]methylamino]-3-ethynyl-6-[[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-8-carbonitrile;4-(2,2-dimethylbutylamino)-6-[[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3,8-dicarbonitrile.

What is the SMILES notation for 6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(5-methyl-1,3-thiazol-4-yl)methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile;8-chloro-6-N-[(R)-deuterio-pyridin-3-yl-(3-pyridin-3-yl-1,2-dihydrotriazol-5-yl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;4-[[1-(difluoromethyl)cyclopropyl]methylamino]-3-ethynyl-6-[[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-8-carbonitrile;4-(2,2-dimethylbutylamino)-6-[[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3,8-dicarbonitrile?

The canonical SMILES for 6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(5-methyl-1,3-thiazol-4-yl)methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile;8-chloro-6-N-[(R)-deuterio-pyridin-3-yl-(3-pyridin-3-yl-1,2-dihydrotriazol-5-yl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;4-[[1-(difluoromethyl)cyclopropyl]methylamino]-3-ethynyl-6-[[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-8-carbonitrile;4-(2,2-dimethylbutylamino)-6-[[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3,8-dicarbonitrile is C#Cc1cnc2c(C#N)cc(N[C@H](C3=CN(C4(C(F)(F)F)CC4)NN3)c3ccc(F)nc3C)cc2c1NCC1(C(F)F)CC1.CCC(C)(C)CNc1c(C#N)cnc2c(C#N)cc(N[C@H](C3=CN(C4(C(F)(F)F)CC4)NN3)c3ccc(F)nc3C)cc12.Cc1ccc(Nc2c(C#N)cnc3c(Cl)cc(N[C@H](C4=CN(C5CCN(C(C)(C)C)CC5)NN4)c4ncsc4C)cc23)cc1Cl.[2H][C@](Nc1cc(Cl)c2ncc(C#C)c(NCC(C)(C)C)c2c1)(C1=CN(c2cccnc2)NN1)c1cccnc1.

What is the InChIKey of 6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(5-methyl-1,3-thiazol-4-yl)methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile;8-chloro-6-N-[(R)-deuterio-pyridin-3-yl-(3-pyridin-3-yl-1,2-dihydrotriazol-5-yl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;4-[[1-(difluoromethyl)cyclopropyl]methylamino]-3-ethynyl-6-[[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-8-carbonitrile;4-(2,2-dimethylbutylamino)-6-[[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3,8-dicarbonitrile?

The InChIKey is NBSCLNRILXKMGA-WJSGJVDOSA-N. The full InChI is InChI=1S/C33H37Cl2N9S.C30H26F6N8.C30H31F4N9.C29H29ClN8/c1-19-6-7-22(13-26(19)34)39-30-21(15-36)16-37-31-25(30)12-23(14-27(31)35)40-32(29-20(2)45-18-38-29)28-17-44(42-41-28)24-8-10-43(11-9-24)33(3,4)5;1-3-17-13-38-25-18(12-37)10-19(11-21(25)24(17)39-15-28(6-7-28)27(32)33)41-26(20-4-5-23(31)40-16(20)2)22-14-44(43-42-22)29(8-9-29)30(34,35)36;1-5-28(3,4)16-38-26-19(13-36)14-37-25-18(12-35)10-20(11-22(25)26)40-27(21-6-7-24(31)39-17(21)2)23-15-43(42-41-23)29(8-9-29)30(32,33)34;1-5-19-15-33-28-23(26(19)34-18-29(2,3)4)12-21(13-24(28)30)35-27(20-8-6-10-31-14-20)25-17-38(37-36-25)22-9-7-11-32-16-22/h6-7,12-14,16-18,24,32,40-42H,8-11H2,1-5H3,(H,37,39);1,4-5,10-11,13-14,26-27,41-43H,6-9,15H2,2H3,(H,38,39);6-7,10-11,14-15,27,40-42H,5,8-9,16H2,1-4H3,(H,37,38);1,6-17,27,35-37H,18H2,2-4H3,(H,33,34)/t32-;26-;2*27-/m1001/s1/i;;;27D.

What are the key properties of 6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(5-methyl-1,3-thiazol-4-yl)methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile;8-chloro-6-N-[(R)-deuterio-pyridin-3-yl-(3-pyridin-3-yl-1,2-dihydrotriazol-5-yl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;4-[[1-(difluoromethyl)cyclopropyl]methylamino]-3-ethynyl-6-[[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-8-carbonitrile;4-(2,2-dimethylbutylamino)-6-[[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3,8-dicarbonitrile?

6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(5-methyl-1,3-thiazol-4-yl)methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile;8-chloro-6-N-[(R)-deuterio-pyridin-3-yl-(3-pyridin-3-yl-1,2-dihydrotriazol-5-yl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;4-[[1-(difluoromethyl)cyclopropyl]methylamino]-3-ethynyl-6-[[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-8-carbonitrile;4-(2,2-dimethylbutylamino)-6-[[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3,8-dicarbonitrile has a molecular weight of 2394.98 g/mol, XLogP of 25.34, 32 rotatable bonds, 16 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(5-methyl-1,3-thiazol-4-yl)methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile;8-chloro-6-N-[(R)-deuterio-pyridin-3-yl-(3-pyridin-3-yl-1,2-dihydrotriazol-5-yl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;4-[[1-(difluoromethyl)cyclopropyl]methylamino]-3-ethynyl-6-[[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-8-carbonitrile;4-(2,2-dimethylbutylamino)-6-[[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3,8-dicarbonitrile is sourced from PubChem (CID 159734915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).