6-[[(S)-(3-but-1-en-2-yl-1,2-dihydrotriazol-5-yl)-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-8-chloro-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile

C28H32ClFN8 — CID 166653869

About 6-[[(S)-(3-but-1-en-2-yl-1,2-dihydrotriazol-5-yl)-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-8-chloro-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile

6-[[(S)-(3-but-1-en-2-yl-1,2-dihydrotriazol-5-yl)-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-8-chloro-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile (PubChem CID 166653869) has the molecular formula C28H32ClFN8 and a molecular weight of 535.07 g/mol. Its IUPAC name is 6-[[(S)-(3-but-1-en-2-yl-1,2-dihydrotriazol-5-yl)-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-8-chloro-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 6-[[(S)-(3-but-1-en-2-yl-1,2-dihydrotriazol-5-yl)-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-8-chloro-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile
• PubChem CID: 166653869
• Molecular Formula: C28H32ClFN8
• Molecular Weight: 535.07 g/mol
• Exact Mass: 534.24
• IUPAC Name: 6-[[(S)-(3-but-1-en-2-yl-1,2-dihydrotriazol-5-yl)-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-8-chloro-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile
• SMILES: C=C(CC)N1C=C([C@@H](Nc2cc(Cl)c3ncc(C#N)c(NCC(C)(C)C)c3c2)c2ccc(F)nc2C)NN1
• InChI: InChI=1S/C28H32ClFN8/c1-7-16(2)38-14-23(36-37-38)27(20-8-9-24(30)34-17(20)3)35-19-10-21-25(33-15-28(4,5)6)18(12-31)13-32-26(21)22(29)11-19/h8-11,13-14,27,35-37H,2,7,15H2,1,3-6H3,(H,32,33)/t27-/m0/s1
• InChIKey: CPCYFHRCIXWBDL-MHZLTWQESA-N
• XLogP: 6.30
• TPSA: 100.93 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.07
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	4
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 6-[[(S)-(3-but-1-en-2-yl-1,2-dihydrotriazol-5-yl)-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-8-chloro-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile?

The IUPAC name of 6-[[(S)-(3-but-1-en-2-yl-1,2-dihydrotriazol-5-yl)-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-8-chloro-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile (CID 166653869) is 6-[[(S)-(3-but-1-en-2-yl-1,2-dihydrotriazol-5-yl)-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-8-chloro-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile.

What is the SMILES notation for 6-[[(S)-(3-but-1-en-2-yl-1,2-dihydrotriazol-5-yl)-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-8-chloro-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile?

The canonical SMILES for 6-[[(S)-(3-but-1-en-2-yl-1,2-dihydrotriazol-5-yl)-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-8-chloro-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile is C=C(CC)N1C=C([C@@H](Nc2cc(Cl)c3ncc(C#N)c(NCC(C)(C)C)c3c2)c2ccc(F)nc2C)NN1.

What is the InChIKey of 6-[[(S)-(3-but-1-en-2-yl-1,2-dihydrotriazol-5-yl)-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-8-chloro-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile?

The InChIKey is CPCYFHRCIXWBDL-MHZLTWQESA-N. The full InChI is InChI=1S/C28H32ClFN8/c1-7-16(2)38-14-23(36-37-38)27(20-8-9-24(30)34-17(20)3)35-19-10-21-25(33-15-28(4,5)6)18(12-31)13-32-26(21)22(29)11-19/h8-11,13-14,27,35-37H,2,7,15H2,1,3-6H3,(H,32,33)/t27-/m0/s1.

What are the key properties of 6-[[(S)-(3-but-1-en-2-yl-1,2-dihydrotriazol-5-yl)-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-8-chloro-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile?

6-[[(S)-(3-but-1-en-2-yl-1,2-dihydrotriazol-5-yl)-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-8-chloro-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile has a molecular weight of 535.07 g/mol, XLogP of 6.30, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[(S)-(3-but-1-en-2-yl-1,2-dihydrotriazol-5-yl)-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-8-chloro-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile is sourced from PubChem (CID 166653869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).