8-chloro-4-(2,2-dimethylpropylamino)-6-[[(1-methylpyrrolo[2,3-b]pyridin-4-yl)-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]methyl]amino]quinoline-3-carbonitrile

C30H29ClF3N9 — CID 134196429

About 8-chloro-4-(2,2-dimethylpropylamino)-6-[[(1-methylpyrrolo[2,3-b]pyridin-4-yl)-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]methyl]amino]quinoline-3-carbonitrile

8-chloro-4-(2,2-dimethylpropylamino)-6-[[(1-methylpyrrolo[2,3-b]pyridin-4-yl)-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]methyl]amino]quinoline-3-carbonitrile (PubChem CID 134196429) has the molecular formula C30H29ClF3N9 and a molecular weight of 608.07 g/mol. Its IUPAC name is 8-chloro-4-(2,2-dimethylpropylamino)-6-[[(1-methylpyrrolo[2,3-b]pyridin-4-yl)-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]methyl]amino]quinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 8-chloro-4-(2,2-dimethylpropylamino)-6-[[(1-methylpyrrolo[2,3-b]pyridin-4-yl)-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]methyl]amino]quinoline-3-carbonitrile
• PubChem CID: 134196429
• Molecular Formula: C30H29ClF3N9
• Molecular Weight: 608.07 g/mol
• Exact Mass: 607.22
• IUPAC Name: 8-chloro-4-(2,2-dimethylpropylamino)-6-[[(1-methylpyrrolo[2,3-b]pyridin-4-yl)-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]methyl]amino]quinoline-3-carbonitrile
• SMILES: Cn1ccc2c(C(Nc3cc(Cl)c4ncc(C#N)c(NCC(C)(C)C)c4c3)c3cn(C4(C(F)(F)F)CC4)nn3)ccnc21
• InChI: InChI=1S/C30H29ClF3N9/c1-28(2,3)16-38-24-17(13-35)14-37-25-21(24)11-18(12-22(25)31)39-26(19-5-9-36-27-20(19)6-10-42(27)4)23-15-43(41-40-23)29(7-8-29)30(32,33)34/h5-6,9-12,14-15,26,39H,7-8,16H2,1-4H3,(H,37,38)
• InChIKey: MUXBDZMFSPUWJR-UHFFFAOYSA-N
• XLogP: 6.95
• TPSA: 109.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.07
LogP ≤ 5	6.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 8-chloro-4-(2,2-dimethylpropylamino)-6-[[(1-methylpyrrolo[2,3-b]pyridin-4-yl)-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]methyl]amino]quinoline-3-carbonitrile (CID 134196429) is 8-chloro-4-(2,2-dimethylpropylamino)-6-[[(1-methylpyrrolo[2,3-b]pyridin-4-yl)-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]methyl]amino]quinoline-3-carbonitrile.

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

The canonical SMILES for 8-chloro-4-(2,2-dimethylpropylamino)-6-[[(1-methylpyrrolo[2,3-b]pyridin-4-yl)-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]methyl]amino]quinoline-3-carbonitrile is Cn1ccc2c(C(Nc3cc(Cl)c4ncc(C#N)c(NCC(C)(C)C)c4c3)c3cn(C4(C(F)(F)F)CC4)nn3)ccnc21.

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

The InChIKey is MUXBDZMFSPUWJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29ClF3N9/c1-28(2,3)16-38-24-17(13-35)14-37-25-21(24)11-18(12-22(25)31)39-26(19-5-9-36-27-20(19)6-10-42(27)4)23-15-43(41-40-23)29(7-8-29)30(32,33)34/h5-6,9-12,14-15,26,39H,7-8,16H2,1-4H3,(H,37,38).

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

8-chloro-4-(2,2-dimethylpropylamino)-6-[[(1-methylpyrrolo[2,3-b]pyridin-4-yl)-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]methyl]amino]quinoline-3-carbonitrile has a molecular weight of 608.07 g/mol, XLogP of 6.95, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 8-chloro-4-(2,2-dimethylpropylamino)-6-[[(1-methylpyrrolo[2,3-b]pyridin-4-yl)-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]methyl]amino]quinoline-3-carbonitrile is sourced from PubChem (CID 134196429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).