8-chloro-6-[[[1-(1-cyclopropylcyclopropyl)-5-fluorotriazol-4-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-3-carbonitrile

C30H28ClF5N8 — CID 134196438

About 8-chloro-6-[[[1-(1-cyclopropylcyclopropyl)-5-fluorotriazol-4-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-3-carbonitrile

8-chloro-6-[[[1-(1-cyclopropylcyclopropyl)-5-fluorotriazol-4-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-3-carbonitrile (PubChem CID 134196438) has the molecular formula C30H28ClF5N8 and a molecular weight of 631.05 g/mol. Its IUPAC name is 8-chloro-6-[[[1-(1-cyclopropylcyclopropyl)-5-fluorotriazol-4-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 8-chloro-6-[[[1-(1-cyclopropylcyclopropyl)-5-fluorotriazol-4-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-3-carbonitrile
• PubChem CID: 134196438
• Molecular Formula: C30H28ClF5N8
• Molecular Weight: 631.05 g/mol
• Exact Mass: 630.20
• IUPAC Name: 8-chloro-6-[[[1-(1-cyclopropylcyclopropyl)-5-fluorotriazol-4-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-3-carbonitrile
• SMILES: Cc1nc(F)ccc1C(Nc1cc(Cl)c2ncc(C#N)c(NCC(C)(C)C(F)(F)F)c2c1)c1nnn(C2(C3CC3)CC2)c1F
• InChI: InChI=1S/C30H28ClF5N8/c1-15-19(6-7-22(32)40-15)25(26-27(33)44(43-42-26)29(8-9-29)17-4-5-17)41-18-10-20-23(39-14-28(2,3)30(34,35)36)16(12-37)13-38-24(20)21(31)11-18/h6-7,10-11,13,17,25,41H,4-5,8-9,14H2,1-3H3,(H,38,39)
• InChIKey: DYSAGFXZWZEHRL-UHFFFAOYSA-N
• XLogP: 7.43
• TPSA: 104.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.05
LogP ≤ 5	7.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-chloro-6-[[[1-(1-cyclopropylcyclopropyl)-5-fluorotriazol-4-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-3-carbonitrile?

The IUPAC name of 8-chloro-6-[[[1-(1-cyclopropylcyclopropyl)-5-fluorotriazol-4-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-3-carbonitrile (CID 134196438) is 8-chloro-6-[[[1-(1-cyclopropylcyclopropyl)-5-fluorotriazol-4-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-3-carbonitrile.

What is the SMILES notation for 8-chloro-6-[[[1-(1-cyclopropylcyclopropyl)-5-fluorotriazol-4-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-3-carbonitrile?

The canonical SMILES for 8-chloro-6-[[[1-(1-cyclopropylcyclopropyl)-5-fluorotriazol-4-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-3-carbonitrile is Cc1nc(F)ccc1C(Nc1cc(Cl)c2ncc(C#N)c(NCC(C)(C)C(F)(F)F)c2c1)c1nnn(C2(C3CC3)CC2)c1F.

What is the InChIKey of 8-chloro-6-[[[1-(1-cyclopropylcyclopropyl)-5-fluorotriazol-4-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-3-carbonitrile?

The InChIKey is DYSAGFXZWZEHRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28ClF5N8/c1-15-19(6-7-22(32)40-15)25(26-27(33)44(43-42-26)29(8-9-29)17-4-5-17)41-18-10-20-23(39-14-28(2,3)30(34,35)36)16(12-37)13-38-24(20)21(31)11-18/h6-7,10-11,13,17,25,41H,4-5,8-9,14H2,1-3H3,(H,38,39).

What are the key properties of 8-chloro-6-[[[1-(1-cyclopropylcyclopropyl)-5-fluorotriazol-4-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-3-carbonitrile?

8-chloro-6-[[[1-(1-cyclopropylcyclopropyl)-5-fluorotriazol-4-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-3-carbonitrile has a molecular weight of 631.05 g/mol, XLogP of 7.43, 9 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-cyclopropylcyclopropyl)-5-fluorotriazol-4-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-3-carbonitrile is sourced from PubChem (CID 134196438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).