8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)-pyrazolo[1,5-a]pyridin-4-ylmethyl]amino]quinoline-3-carbonitrile;8-chloro-6-[[(R)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-pyridin-3-ylmethyl]amino]-4-[(5-fluoro-6-methyl-3-pyridinyl)amino]quinoline-3-carbonitrile;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine;6-[[(R)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(4-methyl-1,3-oxazol-5-yl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile

C116H112Cl4F6N34O — CID 161201962

About 8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)-pyrazolo[1,5-a]pyridin-4-ylmethyl]amino]quinoline-3-carbonitrile;8-chloro-6-[[(R)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-pyridin-3-ylmethyl]amino]-4-[(5-fluoro-6-methyl-3-pyridinyl)amino]quinoline-3-carbonitrile;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine;6-[[(R)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(4-methyl-1,3-oxazol-5-yl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile

8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)-pyrazolo[1,5-a]pyridin-4-ylmethyl]amino]quinoline-3-carbonitrile;8-chloro-6-[[(R)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-pyridin-3-ylmethyl]amino]-4-[(5-fluoro-6-methyl-3-pyridinyl)amino]quinoline-3-carbonitrile;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine;6-[[(R)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(4-methyl-1,3-oxazol-5-yl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile (PubChem CID 161201962) has the molecular formula C116H112Cl4F6N34O and a molecular weight of 2255.22 g/mol. Its IUPAC name is 8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)-pyrazolo[1,5-a]pyridin-4-ylmethyl]amino]quinoline-3-carbonitrile;8-chloro-6-[[(R)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-pyridin-3-ylmethyl]amino]-4-[(5-fluoro-6-methyl-3-pyridinyl)amino]quinoline-3-carbonitrile;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine;6-[[(R)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(4-methyl-1,3-oxazol-5-yl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile.

Molecular Properties

• Compound Name: 8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)-pyrazolo[1,5-a]pyridin-4-ylmethyl]amino]quinoline-3-carbonitrile;8-chloro-6-[[(R)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-pyridin-3-ylmethyl]amino]-4-[(5-fluoro-6-methyl-3-pyridinyl)amino]quinoline-3-carbonitrile;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine;6-[[(R)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(4-methyl-1,3-oxazol-5-yl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile
• PubChem CID: 161201962
• Molecular Formula: C116H112Cl4F6N34O
• Molecular Weight: 2255.22 g/mol
• Exact Mass: 2251.85
• IUPAC Name: 8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)-pyrazolo[1,5-a]pyridin-4-ylmethyl]amino]quinoline-3-carbonitrile;8-chloro-6-[[(R)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-pyridin-3-ylmethyl]amino]-4-[(5-fluoro-6-methyl-3-pyridinyl)amino]quinoline-3-carbonitrile;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine;6-[[(R)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(4-methyl-1,3-oxazol-5-yl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile
• SMILES: C#Cc1cnc2c(C#N)cc(N[C@H](C3=CN(C4(C(F)F)CC4)NN3)c3ocnc3C)cc2c1NCC(C)(C)C.C#Cc1cnc2c(Cl)cc(N[C@H](C3=CN(C4(C(F)(F)F)CC4)NN3)c3ccnc4c3ccn4C)cc2c1NCC(C)(C)C.Cc1ccc(Nc2c(C#N)cnc3c(Cl)cc(N[C@H](C4=CN(C(C)C)NN4)c4cccn5nccc45)cc23)cc1Cl.[2H][C@](Nc1cc(Cl)c2ncc(C#N)c(Nc3cnc(C)c(F)c3)c2c1)(C1=CN(C2CC2)NN1)c1cccnc1
• InChI: InChI=1S/C31H32ClF3N8.C30H27Cl2N9.C28H30F2N8O.C27H23ClFN9/c1-6-18-15-37-26-22(25(18)38-17-29(2,3)4)13-19(14-23(26)32)39-27(20-7-11-36-28-21(20)8-12-42(28)5)24-16-43(41-40-24)30(9-10-30)31(33,34)35;1-17(2)41-16-26(38-39-41)30(22-5-4-10-40-27(22)8-9-35-40)37-21-11-23-28(36-20-7-6-18(3)24(31)12-20)19(14-33)15-34-29(23)25(32)13-21;1-6-17-12-32-23-18(11-31)9-19(10-20(23)22(17)33-14-27(3,4)5)35-24(25-16(2)34-15-39-25)21-13-38(37-36-21)28(7-8-28)26(29)30;1-15-23(29)9-19(13-32-15)35-25-17(10-30)12-33-27-21(25)7-18(8-22(27)28)34-26(16-3-2-6-31-11-16)24-14-38(37-36-24)20-4-5-20/h1,7-8,11-16,27,39-41H,9-10,17H2,2-5H3,(H,37,38);4-13,15-17,30,37-39H,1-3H3,(H,34,36);1,9-10,12-13,15,24,26,35-37H,7-8,14H2,2-5H3,(H,32,33);2-3,6-9,11-14,20,26,34,36-37H,4-5H2,1H3,(H,33,35)/t27-;30-;24-;26-/m0011/s1/i;;;26D
• InChIKey: UVCDGFRAEAFHSZ-MAZJTQHUSA-N
• XLogP: 23.65
• TPSA: 415.30 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 35
• Rotatable Bonds: 29
• Heavy Atoms: 161
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2255.22
LogP ≤ 5	23.65
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)-pyrazolo[1,5-a]pyridin-4-ylmethyl]amino]quinoline-3-carbonitrile;8-chloro-6-[[(R)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-pyridin-3-ylmethyl]amino]-4-[(5-fluoro-6-methyl-3-pyridinyl)amino]quinoline-3-carbonitrile;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine;6-[[(R)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(4-methyl-1,3-oxazol-5-yl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile (CID 161201962) is 8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)-pyrazolo[1,5-a]pyridin-4-ylmethyl]amino]quinoline-3-carbonitrile;8-chloro-6-[[(R)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-pyridin-3-ylmethyl]amino]-4-[(5-fluoro-6-methyl-3-pyridinyl)amino]quinoline-3-carbonitrile;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine;6-[[(R)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(4-methyl-1,3-oxazol-5-yl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile.

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

The canonical SMILES for 8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)-pyrazolo[1,5-a]pyridin-4-ylmethyl]amino]quinoline-3-carbonitrile;8-chloro-6-[[(R)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-pyridin-3-ylmethyl]amino]-4-[(5-fluoro-6-methyl-3-pyridinyl)amino]quinoline-3-carbonitrile;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine;6-[[(R)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(4-methyl-1,3-oxazol-5-yl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile is C#Cc1cnc2c(C#N)cc(N[C@H](C3=CN(C4(C(F)F)CC4)NN3)c3ocnc3C)cc2c1NCC(C)(C)C.C#Cc1cnc2c(Cl)cc(N[C@H](C3=CN(C4(C(F)(F)F)CC4)NN3)c3ccnc4c3ccn4C)cc2c1NCC(C)(C)C.Cc1ccc(Nc2c(C#N)cnc3c(Cl)cc(N[C@H](C4=CN(C(C)C)NN4)c4cccn5nccc45)cc23)cc1Cl.[2H][C@](Nc1cc(Cl)c2ncc(C#N)c(Nc3cnc(C)c(F)c3)c2c1)(C1=CN(C2CC2)NN1)c1cccnc1.

What is the InChIKey of 8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)-pyrazolo[1,5-a]pyridin-4-ylmethyl]amino]quinoline-3-carbonitrile;8-chloro-6-[[(R)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-pyridin-3-ylmethyl]amino]-4-[(5-fluoro-6-methyl-3-pyridinyl)amino]quinoline-3-carbonitrile;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine;6-[[(R)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(4-methyl-1,3-oxazol-5-yl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile?

The InChIKey is UVCDGFRAEAFHSZ-MAZJTQHUSA-N. The full InChI is InChI=1S/C31H32ClF3N8.C30H27Cl2N9.C28H30F2N8O.C27H23ClFN9/c1-6-18-15-37-26-22(25(18)38-17-29(2,3)4)13-19(14-23(26)32)39-27(20-7-11-36-28-21(20)8-12-42(28)5)24-16-43(41-40-24)30(9-10-30)31(33,34)35;1-17(2)41-16-26(38-39-41)30(22-5-4-10-40-27(22)8-9-35-40)37-21-11-23-28(36-20-7-6-18(3)24(31)12-20)19(14-33)15-34-29(23)25(32)13-21;1-6-17-12-32-23-18(11-31)9-19(10-20(23)22(17)33-14-27(3,4)5)35-24(25-16(2)34-15-39-25)21-13-38(37-36-21)28(7-8-28)26(29)30;1-15-23(29)9-19(13-32-15)35-25-17(10-30)12-33-27-21(25)7-18(8-22(27)28)34-26(16-3-2-6-31-11-16)24-14-38(37-36-24)20-4-5-20/h1,7-8,11-16,27,39-41H,9-10,17H2,2-5H3,(H,37,38);4-13,15-17,30,37-39H,1-3H3,(H,34,36);1,9-10,12-13,15,24,26,35-37H,7-8,14H2,2-5H3,(H,32,33);2-3,6-9,11-14,20,26,34,36-37H,4-5H2,1H3,(H,33,35)/t27-;30-;24-;26-/m0011/s1/i;;;26D.

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

8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)-pyrazolo[1,5-a]pyridin-4-ylmethyl]amino]quinoline-3-carbonitrile;8-chloro-6-[[(R)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-pyridin-3-ylmethyl]amino]-4-[(5-fluoro-6-methyl-3-pyridinyl)amino]quinoline-3-carbonitrile;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine;6-[[(R)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(4-methyl-1,3-oxazol-5-yl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile has a molecular weight of 2255.22 g/mol, XLogP of 23.65, 29 rotatable bonds, 16 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for 8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)-pyrazolo[1,5-a]pyridin-4-ylmethyl]amino]quinoline-3-carbonitrile;8-chloro-6-[[(R)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-pyridin-3-ylmethyl]amino]-4-[(5-fluoro-6-methyl-3-pyridinyl)amino]quinoline-3-carbonitrile;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine;6-[[(R)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(4-methyl-1,3-oxazol-5-yl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile is sourced from PubChem (CID 161201962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).