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

C31H33ClF2N8O — CID 157052866

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

8-chloro-6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(2-methyl-3-oxo-1H-isoindol-4-yl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile (PubChem CID 157052866) has the molecular formula C31H33ClF2N8O and a molecular weight of 607.11 g/mol. Its IUPAC name is 8-chloro-6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(2-methyl-3-oxo-1H-isoindol-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]-(2-methyl-3-oxo-1H-isoindol-4-yl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile
• PubChem CID: 157052866
• Molecular Formula: C31H33ClF2N8O
• Molecular Weight: 607.11 g/mol
• Exact Mass: 606.24
• IUPAC Name: 8-chloro-6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(2-methyl-3-oxo-1H-isoindol-4-yl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile
• SMILES: CN1Cc2cccc([C@H](Nc3cc(Cl)c4ncc(C#N)c(NCC(C)(C)C)c4c3)C3=CN(C4(C(F)F)CC4)NN3)c2C1=O
• InChI: InChI=1S/C31H33ClF2N8O/c1-30(2,3)16-37-25-18(12-35)13-36-26-21(25)10-19(11-22(26)32)38-27(20-7-5-6-17-14-41(4)28(43)24(17)20)23-15-42(40-39-23)31(8-9-31)29(33)34/h5-7,10-11,13,15,27,29,38-40H,8-9,14,16H2,1-4H3,(H,36,37)/t27-/m0/s1
• InChIKey: AAKINVLWVHDFDQ-MHZLTWQESA-N
• XLogP: 5.92
• TPSA: 108.35 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.11
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	4
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]-(2-methyl-3-oxo-1H-isoindol-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]-(2-methyl-3-oxo-1H-isoindol-4-yl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile (CID 157052866) is 8-chloro-6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(2-methyl-3-oxo-1H-isoindol-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]-(2-methyl-3-oxo-1H-isoindol-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]-(2-methyl-3-oxo-1H-isoindol-4-yl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile is CN1Cc2cccc([C@H](Nc3cc(Cl)c4ncc(C#N)c(NCC(C)(C)C)c4c3)C3=CN(C4(C(F)F)CC4)NN3)c2C1=O.

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

The InChIKey is AAKINVLWVHDFDQ-MHZLTWQESA-N. The full InChI is InChI=1S/C31H33ClF2N8O/c1-30(2,3)16-37-25-18(12-35)13-36-26-21(25)10-19(11-22(26)32)38-27(20-7-5-6-17-14-41(4)28(43)24(17)20)23-15-42(40-39-23)31(8-9-31)29(33)34/h5-7,10-11,13,15,27,29,38-40H,8-9,14,16H2,1-4H3,(H,36,37)/t27-/m0/s1.

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

8-chloro-6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(2-methyl-3-oxo-1H-isoindol-4-yl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile has a molecular weight of 607.11 g/mol, XLogP of 5.92, 8 rotatable bonds, 4 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]-(2-methyl-3-oxo-1H-isoindol-4-yl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile is sourced from PubChem (CID 157052866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).