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

C30H30ClF2N9 — CID 134196112

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

8-chloro-6-[[[1-[1-(difluoromethyl)cyclopropyl]triazol-4-yl]-(2-methylindazol-4-yl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile (PubChem CID 134196112) has the molecular formula C30H30ClF2N9 and a molecular weight of 590.08 g/mol. Its IUPAC name is 8-chloro-6-[[[1-[1-(difluoromethyl)cyclopropyl]triazol-4-yl]-(2-methylindazol-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]-(2-methylindazol-4-yl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile
• PubChem CID: 134196112
• Molecular Formula: C30H30ClF2N9
• Molecular Weight: 590.08 g/mol
• Exact Mass: 589.23
• IUPAC Name: 8-chloro-6-[[[1-[1-(difluoromethyl)cyclopropyl]triazol-4-yl]-(2-methylindazol-4-yl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile
• SMILES: Cn1cc2c(C(Nc3cc(Cl)c4ncc(C#N)c(NCC(C)(C)C)c4c3)c3cn(C4(C(F)F)CC4)nn3)cccc2n1
• InChI: InChI=1S/C30H30ClF2N9/c1-29(2,3)16-36-25-17(12-34)13-35-26-20(25)10-18(11-22(26)31)37-27(19-6-5-7-23-21(19)14-41(4)39-23)24-15-42(40-38-24)30(8-9-30)28(32)33/h5-7,10-11,13-15,27-28,37H,8-9,16H2,1-4H3,(H,35,36)
• InChIKey: GFLWSOLLGFRDSK-UHFFFAOYSA-N
• XLogP: 6.65
• TPSA: 109.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.08
LogP ≤ 5	6.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 8-chloro-6-[[[1-[1-(difluoromethyl)cyclopropyl]triazol-4-yl]-(2-methylindazol-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]-(2-methylindazol-4-yl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile (CID 134196112) is 8-chloro-6-[[[1-[1-(difluoromethyl)cyclopropyl]triazol-4-yl]-(2-methylindazol-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]-(2-methylindazol-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]-(2-methylindazol-4-yl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile is Cn1cc2c(C(Nc3cc(Cl)c4ncc(C#N)c(NCC(C)(C)C)c4c3)c3cn(C4(C(F)F)CC4)nn3)cccc2n1.

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

The InChIKey is GFLWSOLLGFRDSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30ClF2N9/c1-29(2,3)16-36-25-17(12-34)13-35-26-20(25)10-18(11-22(26)31)37-27(19-6-5-7-23-21(19)14-41(4)39-23)24-15-42(40-38-24)30(8-9-30)28(32)33/h5-7,10-11,13-15,27-28,37H,8-9,16H2,1-4H3,(H,35,36).

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

8-chloro-6-[[[1-[1-(difluoromethyl)cyclopropyl]triazol-4-yl]-(2-methylindazol-4-yl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile has a molecular weight of 590.08 g/mol, XLogP of 6.65, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 8-chloro-6-[[[1-[1-(difluoromethyl)cyclopropyl]triazol-4-yl]-(2-methylindazol-4-yl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile is sourced from PubChem (CID 134196112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).