8-chloro-6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(3-methyl-2H-indazol-4-yl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile

C30H32ClF2N9 — CID 159055506

About 8-chloro-6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(3-methyl-2H-indazol-4-yl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile

8-chloro-6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(3-methyl-2H-indazol-4-yl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile (PubChem CID 159055506) has the molecular formula C30H32ClF2N9 and a molecular weight of 592.10 g/mol. Its IUPAC name is 8-chloro-6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(3-methyl-2H-indazol-4-yl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 8-chloro-6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(3-methyl-2H-indazol-4-yl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile
• PubChem CID: 159055506
• Molecular Formula: C30H32ClF2N9
• Molecular Weight: 592.10 g/mol
• Exact Mass: 591.24
• IUPAC Name: 8-chloro-6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(3-methyl-2H-indazol-4-yl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile
• SMILES: Cc1[nH]nc2cccc([C@H](Nc3cc(Cl)c4ncc(C#N)c(NCC(C)(C)C)c4c3)C3=CN(C4(C(F)F)CC4)NN3)c12
• InChI: InChI=1S/C30H32ClF2N9/c1-16-24-19(6-5-7-22(24)39-38-16)27(23-14-42(41-40-23)30(8-9-30)28(32)33)37-18-10-20-25(36-15-29(2,3)4)17(12-34)13-35-26(20)21(31)11-18/h5-7,10-11,13-14,27-28,37,40-41H,8-9,15H2,1-4H3,(H,35,36)(H,38,39)/t27-/m0/s1
• InChIKey: JXUOVBWHSHYOHD-MHZLTWQESA-N
• XLogP: 6.52
• TPSA: 116.72 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.10
LogP ≤ 5	6.52
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 8-chloro-6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(3-methyl-2H-indazol-4-yl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile?

The IUPAC name of 8-chloro-6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(3-methyl-2H-indazol-4-yl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile (CID 159055506) is 8-chloro-6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(3-methyl-2H-indazol-4-yl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile.

What is the SMILES notation for 8-chloro-6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(3-methyl-2H-indazol-4-yl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile?

The canonical SMILES for 8-chloro-6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(3-methyl-2H-indazol-4-yl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile is Cc1[nH]nc2cccc([C@H](Nc3cc(Cl)c4ncc(C#N)c(NCC(C)(C)C)c4c3)C3=CN(C4(C(F)F)CC4)NN3)c12.

What is the InChIKey of 8-chloro-6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(3-methyl-2H-indazol-4-yl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile?

The InChIKey is JXUOVBWHSHYOHD-MHZLTWQESA-N. The full InChI is InChI=1S/C30H32ClF2N9/c1-16-24-19(6-5-7-22(24)39-38-16)27(23-14-42(41-40-23)30(8-9-30)28(32)33)37-18-10-20-25(36-15-29(2,3)4)17(12-34)13-35-26(20)21(31)11-18/h5-7,10-11,13-14,27-28,37,40-41H,8-9,15H2,1-4H3,(H,35,36)(H,38,39)/t27-/m0/s1.

What are the key properties of 8-chloro-6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(3-methyl-2H-indazol-4-yl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile?

8-chloro-6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(3-methyl-2H-indazol-4-yl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile has a molecular weight of 592.10 g/mol, XLogP of 6.52, 8 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 8-chloro-6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(3-methyl-2H-indazol-4-yl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile is sourced from PubChem (CID 159055506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).