1-[4-[[[8-chloro-3-cyano-4-(2,2-dimethylpropylamino)quinolin-6-yl]amino]-(6-fluoro-2-methyl-3-pyridinyl)methyl]triazol-1-yl]cyclopropane-1-carboxamide

C28H29ClFN9O — CID 134196286

About 1-[4-[[[8-chloro-3-cyano-4-(2,2-dimethylpropylamino)quinolin-6-yl]amino]-(6-fluoro-2-methyl-3-pyridinyl)methyl]triazol-1-yl]cyclopropane-1-carboxamide

1-[4-[[[8-chloro-3-cyano-4-(2,2-dimethylpropylamino)quinolin-6-yl]amino]-(6-fluoro-2-methyl-3-pyridinyl)methyl]triazol-1-yl]cyclopropane-1-carboxamide (PubChem CID 134196286) has the molecular formula C28H29ClFN9O and a molecular weight of 562.05 g/mol. Its IUPAC name is 1-[4-[[[8-chloro-3-cyano-4-(2,2-dimethylpropylamino)quinolin-6-yl]amino]-(6-fluoro-2-methyl-3-pyridinyl)methyl]triazol-1-yl]cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: 1-[4-[[[8-chloro-3-cyano-4-(2,2-dimethylpropylamino)quinolin-6-yl]amino]-(6-fluoro-2-methyl-3-pyridinyl)methyl]triazol-1-yl]cyclopropane-1-carboxamide
• PubChem CID: 134196286
• Molecular Formula: C28H29ClFN9O
• Molecular Weight: 562.05 g/mol
• Exact Mass: 561.22
• IUPAC Name: 1-[4-[[[8-chloro-3-cyano-4-(2,2-dimethylpropylamino)quinolin-6-yl]amino]-(6-fluoro-2-methyl-3-pyridinyl)methyl]triazol-1-yl]cyclopropane-1-carboxamide
• SMILES: Cc1nc(F)ccc1C(Nc1cc(Cl)c2ncc(C#N)c(NCC(C)(C)C)c2c1)c1cn(C2(C(N)=O)CC2)nn1
• InChI: InChI=1S/C28H29ClFN9O/c1-15-18(5-6-22(30)35-15)25(21-13-39(38-37-21)28(7-8-28)26(32)40)36-17-9-19-23(34-14-27(2,3)4)16(11-31)12-33-24(19)20(29)10-17/h5-6,9-10,12-13,25,36H,7-8,14H2,1-4H3,(H2,32,40)(H,33,34)
• InChIKey: RRCBOEOAKVLKDX-UHFFFAOYSA-N
• XLogP: 4.83
• TPSA: 147.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.05
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[[8-chloro-3-cyano-4-(2,2-dimethylpropylamino)quinolin-6-yl]amino]-(6-fluoro-2-methyl-3-pyridinyl)methyl]triazol-1-yl]cyclopropane-1-carboxamide?

The IUPAC name of 1-[4-[[[8-chloro-3-cyano-4-(2,2-dimethylpropylamino)quinolin-6-yl]amino]-(6-fluoro-2-methyl-3-pyridinyl)methyl]triazol-1-yl]cyclopropane-1-carboxamide (CID 134196286) is 1-[4-[[[8-chloro-3-cyano-4-(2,2-dimethylpropylamino)quinolin-6-yl]amino]-(6-fluoro-2-methyl-3-pyridinyl)methyl]triazol-1-yl]cyclopropane-1-carboxamide.

What is the SMILES notation for 1-[4-[[[8-chloro-3-cyano-4-(2,2-dimethylpropylamino)quinolin-6-yl]amino]-(6-fluoro-2-methyl-3-pyridinyl)methyl]triazol-1-yl]cyclopropane-1-carboxamide?

The canonical SMILES for 1-[4-[[[8-chloro-3-cyano-4-(2,2-dimethylpropylamino)quinolin-6-yl]amino]-(6-fluoro-2-methyl-3-pyridinyl)methyl]triazol-1-yl]cyclopropane-1-carboxamide is Cc1nc(F)ccc1C(Nc1cc(Cl)c2ncc(C#N)c(NCC(C)(C)C)c2c1)c1cn(C2(C(N)=O)CC2)nn1.

What is the InChIKey of 1-[4-[[[8-chloro-3-cyano-4-(2,2-dimethylpropylamino)quinolin-6-yl]amino]-(6-fluoro-2-methyl-3-pyridinyl)methyl]triazol-1-yl]cyclopropane-1-carboxamide?

The InChIKey is RRCBOEOAKVLKDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClFN9O/c1-15-18(5-6-22(30)35-15)25(21-13-39(38-37-21)28(7-8-28)26(32)40)36-17-9-19-23(34-14-27(2,3)4)16(11-31)12-33-24(19)20(29)10-17/h5-6,9-10,12-13,25,36H,7-8,14H2,1-4H3,(H2,32,40)(H,33,34).

What are the key properties of 1-[4-[[[8-chloro-3-cyano-4-(2,2-dimethylpropylamino)quinolin-6-yl]amino]-(6-fluoro-2-methyl-3-pyridinyl)methyl]triazol-1-yl]cyclopropane-1-carboxamide?

1-[4-[[[8-chloro-3-cyano-4-(2,2-dimethylpropylamino)quinolin-6-yl]amino]-(6-fluoro-2-methyl-3-pyridinyl)methyl]triazol-1-yl]cyclopropane-1-carboxamide has a molecular weight of 562.05 g/mol, XLogP of 4.83, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[[8-chloro-3-cyano-4-(2,2-dimethylpropylamino)quinolin-6-yl]amino]-(6-fluoro-2-methyl-3-pyridinyl)methyl]triazol-1-yl]cyclopropane-1-carboxamide is sourced from PubChem (CID 134196286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).