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

C27H29Cl2FN8 — CID 134212312

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

8-chloro-6-[[(S)-(4-chloro-3-cyclopropyl-1,2-dihydrotriazol-5-yl)-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile (PubChem CID 134212312) has the molecular formula C27H29Cl2FN8 and a molecular weight of 555.49 g/mol. Its IUPAC name is 8-chloro-6-[[(S)-(4-chloro-3-cyclopropyl-1,2-dihydrotriazol-5-yl)-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 8-chloro-6-[[(S)-(4-chloro-3-cyclopropyl-1,2-dihydrotriazol-5-yl)-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile
• PubChem CID: 134212312
• Molecular Formula: C27H29Cl2FN8
• Molecular Weight: 555.49 g/mol
• Exact Mass: 554.19
• IUPAC Name: 8-chloro-6-[[(S)-(4-chloro-3-cyclopropyl-1,2-dihydrotriazol-5-yl)-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile
• SMILES: Cc1nc(F)ccc1[C@H](Nc1cc(Cl)c2ncc(C#N)c(NCC(C)(C)C)c2c1)C1=C(Cl)N(C2CC2)NN1
• InChI: InChI=1S/C27H29Cl2FN8/c1-14-18(7-8-21(30)34-14)24(25-26(29)38(37-36-25)17-5-6-17)35-16-9-19-22(33-13-27(2,3)4)15(11-31)12-32-23(19)20(28)10-16/h7-10,12,17,24,35-37H,5-6,13H2,1-4H3,(H,32,33)/t24-/m0/s1
• InChIKey: WGLYPMBFXPXAMM-DEOSSOPVSA-N
• XLogP: 6.11
• TPSA: 100.93 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.49
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 8-chloro-6-[[(S)-(4-chloro-3-cyclopropyl-1,2-dihydrotriazol-5-yl)-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile (CID 134212312) is 8-chloro-6-[[(S)-(4-chloro-3-cyclopropyl-1,2-dihydrotriazol-5-yl)-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile.

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

The canonical SMILES for 8-chloro-6-[[(S)-(4-chloro-3-cyclopropyl-1,2-dihydrotriazol-5-yl)-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile is Cc1nc(F)ccc1[C@H](Nc1cc(Cl)c2ncc(C#N)c(NCC(C)(C)C)c2c1)C1=C(Cl)N(C2CC2)NN1.

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

The InChIKey is WGLYPMBFXPXAMM-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H29Cl2FN8/c1-14-18(7-8-21(30)34-14)24(25-26(29)38(37-36-25)17-5-6-17)35-16-9-19-22(33-13-27(2,3)4)15(11-31)12-32-23(19)20(28)10-16/h7-10,12,17,24,35-37H,5-6,13H2,1-4H3,(H,32,33)/t24-/m0/s1.

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

8-chloro-6-[[(S)-(4-chloro-3-cyclopropyl-1,2-dihydrotriazol-5-yl)-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile has a molecular weight of 555.49 g/mol, XLogP of 6.11, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 8-chloro-6-[[(S)-(4-chloro-3-cyclopropyl-1,2-dihydrotriazol-5-yl)-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile is sourced from PubChem (CID 134212312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).