6-[[(S)-[3-(1,3-difluoropropan-2-yl)-1,2-dihydrotriazol-5-yl]-(2-methyl-1-oxoisoquinolin-5-yl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile

C33H34F2N8O — CID 158497339

About 6-[[(S)-[3-(1,3-difluoropropan-2-yl)-1,2-dihydrotriazol-5-yl]-(2-methyl-1-oxoisoquinolin-5-yl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile

6-[[(S)-[3-(1,3-difluoropropan-2-yl)-1,2-dihydrotriazol-5-yl]-(2-methyl-1-oxoisoquinolin-5-yl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile (PubChem CID 158497339) has the molecular formula C33H34F2N8O and a molecular weight of 596.69 g/mol. Its IUPAC name is 6-[[(S)-[3-(1,3-difluoropropan-2-yl)-1,2-dihydrotriazol-5-yl]-(2-methyl-1-oxoisoquinolin-5-yl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile.

Molecular Properties

• Compound Name: 6-[[(S)-[3-(1,3-difluoropropan-2-yl)-1,2-dihydrotriazol-5-yl]-(2-methyl-1-oxoisoquinolin-5-yl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile
• PubChem CID: 158497339
• Molecular Formula: C33H34F2N8O
• Molecular Weight: 596.69 g/mol
• Exact Mass: 596.28
• IUPAC Name: 6-[[(S)-[3-(1,3-difluoropropan-2-yl)-1,2-dihydrotriazol-5-yl]-(2-methyl-1-oxoisoquinolin-5-yl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile
• SMILES: C#Cc1cnc2c(C#N)cc(N[C@H](C3=CN(C(CF)CF)NN3)c3cccc4c(=O)n(C)ccc34)cc2c1NCC(C)(C)C
• InChI: InChI=1S/C33H34F2N8O/c1-6-20-17-37-30-21(16-36)12-22(13-27(30)29(20)38-19-33(2,3)4)39-31(28-18-43(41-40-28)23(14-34)15-35)25-8-7-9-26-24(25)10-11-42(5)32(26)44/h1,7-13,17-18,23,31,39-41H,14-15,19H2,2-5H3,(H,37,38)/t31-/m0/s1
• InChIKey: CXESYBFUQOLRJL-HKBQPEDESA-N
• XLogP: 5.02
• TPSA: 110.04 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.69
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[[(S)-[3-(1,3-difluoropropan-2-yl)-1,2-dihydrotriazol-5-yl]-(2-methyl-1-oxoisoquinolin-5-yl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile?

The IUPAC name of 6-[[(S)-[3-(1,3-difluoropropan-2-yl)-1,2-dihydrotriazol-5-yl]-(2-methyl-1-oxoisoquinolin-5-yl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile (CID 158497339) is 6-[[(S)-[3-(1,3-difluoropropan-2-yl)-1,2-dihydrotriazol-5-yl]-(2-methyl-1-oxoisoquinolin-5-yl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile.

What is the SMILES notation for 6-[[(S)-[3-(1,3-difluoropropan-2-yl)-1,2-dihydrotriazol-5-yl]-(2-methyl-1-oxoisoquinolin-5-yl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile?

The canonical SMILES for 6-[[(S)-[3-(1,3-difluoropropan-2-yl)-1,2-dihydrotriazol-5-yl]-(2-methyl-1-oxoisoquinolin-5-yl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile is C#Cc1cnc2c(C#N)cc(N[C@H](C3=CN(C(CF)CF)NN3)c3cccc4c(=O)n(C)ccc34)cc2c1NCC(C)(C)C.

What is the InChIKey of 6-[[(S)-[3-(1,3-difluoropropan-2-yl)-1,2-dihydrotriazol-5-yl]-(2-methyl-1-oxoisoquinolin-5-yl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile?

The InChIKey is CXESYBFUQOLRJL-HKBQPEDESA-N. The full InChI is InChI=1S/C33H34F2N8O/c1-6-20-17-37-30-21(16-36)12-22(13-27(30)29(20)38-19-33(2,3)4)39-31(28-18-43(41-40-28)23(14-34)15-35)25-8-7-9-26-24(25)10-11-42(5)32(26)44/h1,7-13,17-18,23,31,39-41H,14-15,19H2,2-5H3,(H,37,38)/t31-/m0/s1.

What are the key properties of 6-[[(S)-[3-(1,3-difluoropropan-2-yl)-1,2-dihydrotriazol-5-yl]-(2-methyl-1-oxoisoquinolin-5-yl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile?

6-[[(S)-[3-(1,3-difluoropropan-2-yl)-1,2-dihydrotriazol-5-yl]-(2-methyl-1-oxoisoquinolin-5-yl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile has a molecular weight of 596.69 g/mol, XLogP of 5.02, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[(S)-[3-(1,3-difluoropropan-2-yl)-1,2-dihydrotriazol-5-yl]-(2-methyl-1-oxoisoquinolin-5-yl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile is sourced from PubChem (CID 158497339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).