8-chloro-6-[[[1-[1-(difluoromethyl)cyclopropyl]triazol-4-yl]-(1-methylindol-4-yl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile

C31H31ClF2N8 — CID 134197140

About 8-chloro-6-[[[1-[1-(difluoromethyl)cyclopropyl]triazol-4-yl]-(1-methylindol-4-yl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile

8-chloro-6-[[[1-[1-(difluoromethyl)cyclopropyl]triazol-4-yl]-(1-methylindol-4-yl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile (PubChem CID 134197140) has the molecular formula C31H31ClF2N8 and a molecular weight of 589.09 g/mol. Its IUPAC name is 8-chloro-6-[[[1-[1-(difluoromethyl)cyclopropyl]triazol-4-yl]-(1-methylindol-4-yl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 8-chloro-6-[[[1-[1-(difluoromethyl)cyclopropyl]triazol-4-yl]-(1-methylindol-4-yl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile
• PubChem CID: 134197140
• Molecular Formula: C31H31ClF2N8
• Molecular Weight: 589.09 g/mol
• Exact Mass: 588.23
• IUPAC Name: 8-chloro-6-[[[1-[1-(difluoromethyl)cyclopropyl]triazol-4-yl]-(1-methylindol-4-yl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile
• SMILES: Cn1ccc2c(C(Nc3cc(Cl)c4ncc(C#N)c(NCC(C)(C)C)c4c3)c3cn(C4(C(F)F)CC4)nn3)cccc21
• InChI: InChI=1S/C31H31ClF2N8/c1-30(2,3)17-37-26-18(14-35)15-36-27-22(26)12-19(13-23(27)32)38-28(21-6-5-7-25-20(21)8-11-41(25)4)24-16-42(40-39-24)31(9-10-31)29(33)34/h5-8,11-13,15-16,28-29,38H,9-10,17H2,1-4H3,(H,36,37)
• InChIKey: OZIOJLRGJODSOW-UHFFFAOYSA-N
• XLogP: 7.26
• TPSA: 96.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.09
LogP ≤ 5	7.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 8-chloro-6-[[[1-[1-(difluoromethyl)cyclopropyl]triazol-4-yl]-(1-methylindol-4-yl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile (CID 134197140) is 8-chloro-6-[[[1-[1-(difluoromethyl)cyclopropyl]triazol-4-yl]-(1-methylindol-4-yl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile.

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

The canonical SMILES for 8-chloro-6-[[[1-[1-(difluoromethyl)cyclopropyl]triazol-4-yl]-(1-methylindol-4-yl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile is Cn1ccc2c(C(Nc3cc(Cl)c4ncc(C#N)c(NCC(C)(C)C)c4c3)c3cn(C4(C(F)F)CC4)nn3)cccc21.

What is the InChIKey of 8-chloro-6-[[[1-[1-(difluoromethyl)cyclopropyl]triazol-4-yl]-(1-methylindol-4-yl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile?

The InChIKey is OZIOJLRGJODSOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31ClF2N8/c1-30(2,3)17-37-26-18(14-35)15-36-27-22(26)12-19(13-23(27)32)38-28(21-6-5-7-25-20(21)8-11-41(25)4)24-16-42(40-39-24)31(9-10-31)29(33)34/h5-8,11-13,15-16,28-29,38H,9-10,17H2,1-4H3,(H,36,37).

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

8-chloro-6-[[[1-[1-(difluoromethyl)cyclopropyl]triazol-4-yl]-(1-methylindol-4-yl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile has a molecular weight of 589.09 g/mol, XLogP of 7.26, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 8-chloro-6-[[[1-[1-(difluoromethyl)cyclopropyl]triazol-4-yl]-(1-methylindol-4-yl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile is sourced from PubChem (CID 134197140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).