6-[[(S)-[3-(1-tert-butylcyclopropyl)-4-fluoro-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile;8-chloro-6-[[(S)-[3-(1-ethylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]amino]-4-(4-fluoro-3-methylanilino)quinoline-3-carbonitrile;8-chloro-6-[[(R)-[3-(1-ethylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-pyrimidin-2-ylmethyl]amino]-4-(4-fluoro-3-methylanilino)quinoline-3-carbonitrile;6-[[(S)-(3-cyclopropyl-4-fluoro-1,2-dihydrotriazol-5-yl)-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile

C125H133Cl2F6N35 — CID 159178716

About 6-[[(S)-[3-(1-tert-butylcyclopropyl)-4-fluoro-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile;8-chloro-6-[[(S)-[3-(1-ethylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]amino]-4-(4-fluoro-3-methylanilino)quinoline-3-carbonitrile;8-chloro-6-[[(R)-[3-(1-ethylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-pyrimidin-2-ylmethyl]amino]-4-(4-fluoro-3-methylanilino)quinoline-3-carbonitrile;6-[[(S)-(3-cyclopropyl-4-fluoro-1,2-dihydrotriazol-5-yl)-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile

6-[[(S)-[3-(1-tert-butylcyclopropyl)-4-fluoro-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile;8-chloro-6-[[(S)-[3-(1-ethylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]amino]-4-(4-fluoro-3-methylanilino)quinoline-3-carbonitrile;8-chloro-6-[[(R)-[3-(1-ethylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-pyrimidin-2-ylmethyl]amino]-4-(4-fluoro-3-methylanilino)quinoline-3-carbonitrile;6-[[(S)-(3-cyclopropyl-4-fluoro-1,2-dihydrotriazol-5-yl)-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile (PubChem CID 159178716) has the molecular formula C125H133Cl2F6N35 and a molecular weight of 2310.58 g/mol. Its IUPAC name is 6-[[(S)-[3-(1-tert-butylcyclopropyl)-4-fluoro-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile;8-chloro-6-[[(S)-[3-(1-ethylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]amino]-4-(4-fluoro-3-methylanilino)quinoline-3-carbonitrile;8-chloro-6-[[(R)-[3-(1-ethylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-pyrimidin-2-ylmethyl]amino]-4-(4-fluoro-3-methylanilino)quinoline-3-carbonitrile;6-[[(S)-(3-cyclopropyl-4-fluoro-1,2-dihydrotriazol-5-yl)-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile.

Molecular Properties

• Compound Name: 6-[[(S)-[3-(1-tert-butylcyclopropyl)-4-fluoro-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile;8-chloro-6-[[(S)-[3-(1-ethylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]amino]-4-(4-fluoro-3-methylanilino)quinoline-3-carbonitrile;8-chloro-6-[[(R)-[3-(1-ethylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-pyrimidin-2-ylmethyl]amino]-4-(4-fluoro-3-methylanilino)quinoline-3-carbonitrile;6-[[(S)-(3-cyclopropyl-4-fluoro-1,2-dihydrotriazol-5-yl)-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile
• PubChem CID: 159178716
• Molecular Formula: C125H133Cl2F6N35
• Molecular Weight: 2310.58 g/mol
• Exact Mass: 2308.08
• IUPAC Name: 6-[[(S)-[3-(1-tert-butylcyclopropyl)-4-fluoro-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile;8-chloro-6-[[(S)-[3-(1-ethylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]amino]-4-(4-fluoro-3-methylanilino)quinoline-3-carbonitrile;8-chloro-6-[[(R)-[3-(1-ethylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-pyrimidin-2-ylmethyl]amino]-4-(4-fluoro-3-methylanilino)quinoline-3-carbonitrile;6-[[(S)-(3-cyclopropyl-4-fluoro-1,2-dihydrotriazol-5-yl)-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile
• SMILES: C#Cc1cnc2c(C#N)cc(N[C@H](C3=C(F)N(C4(C(C)(C)C)CC4)NN3)c3ccc(F)nc3C)cc2c1NCC(C)(C)C.C#Cc1cnc2c(C#N)cc(N[C@H](C3=C(F)N(C4CC4)NN3)c3ccc(F)nc3C)cc2c1NCC(C)(C)C.CCN1CCC(N2C=C([C@@H](Nc3cc(Cl)c4ncc(C#N)c(Nc5ccc(F)c(C)c5)c4c3)c3cccnc3)NN2)CC1.CCN1CCC(N2C=C([C@@H](Nc3cc(Cl)c4ncc(C#N)c(Nc5ccc(F)c(C)c5)c4c3)c3ncccn3)NN2)CC1
• InChI: InChI=1S/C33H38F2N8.C32H33ClFN9.C31H32ClFN10.C29H30F2N8/c1-9-20-17-37-27-21(16-36)14-22(15-24(27)26(20)38-18-31(3,4)5)40-28(23-10-11-25(34)39-19(23)2)29-30(35)43(42-41-29)33(12-13-33)32(6,7)8;1-3-42-11-8-25(9-12-42)43-19-29(40-41-43)31(21-5-4-10-36-17-21)39-24-14-26-30(38-23-6-7-28(34)20(2)13-23)22(16-35)18-37-32(26)27(33)15-24;1-3-42-11-7-23(8-12-42)43-18-27(40-41-43)30(31-35-9-4-10-36-31)39-22-14-24-28(38-21-5-6-26(33)19(2)13-21)20(16-34)17-37-29(24)25(32)15-22;1-6-17-14-33-25-18(13-32)11-19(12-22(25)24(17)34-15-29(3,4)5)36-26(21-9-10-23(30)35-16(21)2)27-28(31)39(38-37-27)20-7-8-20/h1,10-11,14-15,17,28,40-42H,12-13,18H2,2-8H3,(H,37,38);4-7,10,13-15,17-19,25,31,39-41H,3,8-9,11-12H2,1-2H3,(H,37,38);4-6,9-10,13-15,17-18,23,30,39-41H,3,7-8,11-12H2,1-2H3,(H,37,38);1,9-12,14,20,26,36-38H,7-8,15H2,2-5H3,(H,33,34)/t28-;31-;30-;26-/m0010/s1
• InChIKey: KMPMYIKZCALSKJ-YGPZAKDVSA-N
• XLogP: 23.45
• TPSA: 423.09 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 35
• Rotatable Bonds: 30
• Heavy Atoms: 168
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2310.58
LogP ≤ 5	23.45
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': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[[(S)-[3-(1-tert-butylcyclopropyl)-4-fluoro-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile;8-chloro-6-[[(S)-[3-(1-ethylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]amino]-4-(4-fluoro-3-methylanilino)quinoline-3-carbonitrile;8-chloro-6-[[(R)-[3-(1-ethylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-pyrimidin-2-ylmethyl]amino]-4-(4-fluoro-3-methylanilino)quinoline-3-carbonitrile;6-[[(S)-(3-cyclopropyl-4-fluoro-1,2-dihydrotriazol-5-yl)-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile?

The IUPAC name of 6-[[(S)-[3-(1-tert-butylcyclopropyl)-4-fluoro-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile;8-chloro-6-[[(S)-[3-(1-ethylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]amino]-4-(4-fluoro-3-methylanilino)quinoline-3-carbonitrile;8-chloro-6-[[(R)-[3-(1-ethylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-pyrimidin-2-ylmethyl]amino]-4-(4-fluoro-3-methylanilino)quinoline-3-carbonitrile;6-[[(S)-(3-cyclopropyl-4-fluoro-1,2-dihydrotriazol-5-yl)-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile (CID 159178716) is 6-[[(S)-[3-(1-tert-butylcyclopropyl)-4-fluoro-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile;8-chloro-6-[[(S)-[3-(1-ethylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]amino]-4-(4-fluoro-3-methylanilino)quinoline-3-carbonitrile;8-chloro-6-[[(R)-[3-(1-ethylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-pyrimidin-2-ylmethyl]amino]-4-(4-fluoro-3-methylanilino)quinoline-3-carbonitrile;6-[[(S)-(3-cyclopropyl-4-fluoro-1,2-dihydrotriazol-5-yl)-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile.

What is the SMILES notation for 6-[[(S)-[3-(1-tert-butylcyclopropyl)-4-fluoro-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile;8-chloro-6-[[(S)-[3-(1-ethylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]amino]-4-(4-fluoro-3-methylanilino)quinoline-3-carbonitrile;8-chloro-6-[[(R)-[3-(1-ethylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-pyrimidin-2-ylmethyl]amino]-4-(4-fluoro-3-methylanilino)quinoline-3-carbonitrile;6-[[(S)-(3-cyclopropyl-4-fluoro-1,2-dihydrotriazol-5-yl)-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile?

The canonical SMILES for 6-[[(S)-[3-(1-tert-butylcyclopropyl)-4-fluoro-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile;8-chloro-6-[[(S)-[3-(1-ethylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]amino]-4-(4-fluoro-3-methylanilino)quinoline-3-carbonitrile;8-chloro-6-[[(R)-[3-(1-ethylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-pyrimidin-2-ylmethyl]amino]-4-(4-fluoro-3-methylanilino)quinoline-3-carbonitrile;6-[[(S)-(3-cyclopropyl-4-fluoro-1,2-dihydrotriazol-5-yl)-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile is C#Cc1cnc2c(C#N)cc(N[C@H](C3=C(F)N(C4(C(C)(C)C)CC4)NN3)c3ccc(F)nc3C)cc2c1NCC(C)(C)C.C#Cc1cnc2c(C#N)cc(N[C@H](C3=C(F)N(C4CC4)NN3)c3ccc(F)nc3C)cc2c1NCC(C)(C)C.CCN1CCC(N2C=C([C@@H](Nc3cc(Cl)c4ncc(C#N)c(Nc5ccc(F)c(C)c5)c4c3)c3cccnc3)NN2)CC1.CCN1CCC(N2C=C([C@@H](Nc3cc(Cl)c4ncc(C#N)c(Nc5ccc(F)c(C)c5)c4c3)c3ncccn3)NN2)CC1.

What is the InChIKey of 6-[[(S)-[3-(1-tert-butylcyclopropyl)-4-fluoro-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile;8-chloro-6-[[(S)-[3-(1-ethylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]amino]-4-(4-fluoro-3-methylanilino)quinoline-3-carbonitrile;8-chloro-6-[[(R)-[3-(1-ethylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-pyrimidin-2-ylmethyl]amino]-4-(4-fluoro-3-methylanilino)quinoline-3-carbonitrile;6-[[(S)-(3-cyclopropyl-4-fluoro-1,2-dihydrotriazol-5-yl)-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile?

The InChIKey is KMPMYIKZCALSKJ-YGPZAKDVSA-N. The full InChI is InChI=1S/C33H38F2N8.C32H33ClFN9.C31H32ClFN10.C29H30F2N8/c1-9-20-17-37-27-21(16-36)14-22(15-24(27)26(20)38-18-31(3,4)5)40-28(23-10-11-25(34)39-19(23)2)29-30(35)43(42-41-29)33(12-13-33)32(6,7)8;1-3-42-11-8-25(9-12-42)43-19-29(40-41-43)31(21-5-4-10-36-17-21)39-24-14-26-30(38-23-6-7-28(34)20(2)13-23)22(16-35)18-37-32(26)27(33)15-24;1-3-42-11-7-23(8-12-42)43-18-27(40-41-43)30(31-35-9-4-10-36-31)39-22-14-24-28(38-21-5-6-26(33)19(2)13-21)20(16-34)17-37-29(24)25(32)15-22;1-6-17-14-33-25-18(13-32)11-19(12-22(25)24(17)34-15-29(3,4)5)36-26(21-9-10-23(30)35-16(21)2)27-28(31)39(38-37-27)20-7-8-20/h1,10-11,14-15,17,28,40-42H,12-13,18H2,2-8H3,(H,37,38);4-7,10,13-15,17-19,25,31,39-41H,3,8-9,11-12H2,1-2H3,(H,37,38);4-6,9-10,13-15,17-18,23,30,39-41H,3,7-8,11-12H2,1-2H3,(H,37,38);1,9-12,14,20,26,36-38H,7-8,15H2,2-5H3,(H,33,34)/t28-;31-;30-;26-/m0010/s1.

What are the key properties of 6-[[(S)-[3-(1-tert-butylcyclopropyl)-4-fluoro-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile;8-chloro-6-[[(S)-[3-(1-ethylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]amino]-4-(4-fluoro-3-methylanilino)quinoline-3-carbonitrile;8-chloro-6-[[(R)-[3-(1-ethylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-pyrimidin-2-ylmethyl]amino]-4-(4-fluoro-3-methylanilino)quinoline-3-carbonitrile;6-[[(S)-(3-cyclopropyl-4-fluoro-1,2-dihydrotriazol-5-yl)-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile?

6-[[(S)-[3-(1-tert-butylcyclopropyl)-4-fluoro-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile;8-chloro-6-[[(S)-[3-(1-ethylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]amino]-4-(4-fluoro-3-methylanilino)quinoline-3-carbonitrile;8-chloro-6-[[(R)-[3-(1-ethylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-pyrimidin-2-ylmethyl]amino]-4-(4-fluoro-3-methylanilino)quinoline-3-carbonitrile;6-[[(S)-(3-cyclopropyl-4-fluoro-1,2-dihydrotriazol-5-yl)-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile has a molecular weight of 2310.58 g/mol, XLogP of 23.45, 30 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-butylcyclopropyl)-4-fluoro-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile;8-chloro-6-[[(S)-[3-(1-ethylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]amino]-4-(4-fluoro-3-methylanilino)quinoline-3-carbonitrile;8-chloro-6-[[(R)-[3-(1-ethylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-pyrimidin-2-ylmethyl]amino]-4-(4-fluoro-3-methylanilino)quinoline-3-carbonitrile;6-[[(S)-(3-cyclopropyl-4-fluoro-1,2-dihydrotriazol-5-yl)-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile is sourced from PubChem (CID 159178716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).