6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(2-chloro-3-pyridinyl)methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile

C34H36Cl3N9 — CID 161216842

About 6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(2-chloro-3-pyridinyl)methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile

6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(2-chloro-3-pyridinyl)methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile (PubChem CID 161216842) has the molecular formula C34H36Cl3N9 and a molecular weight of 677.08 g/mol. Its IUPAC name is 6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(2-chloro-3-pyridinyl)methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(2-chloro-3-pyridinyl)methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile
• PubChem CID: 161216842
• Molecular Formula: C34H36Cl3N9
• Molecular Weight: 677.08 g/mol
• Exact Mass: 675.22
• IUPAC Name: 6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(2-chloro-3-pyridinyl)methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile
• SMILES: Cc1ccc(Nc2c(C#N)cnc3c(Cl)cc(N[C@H](C4=CN(C5CCN(C(C)(C)C)CC5)NN4)c4cccnc4Cl)cc23)cc1Cl
• InChI: InChI=1S/C34H36Cl3N9/c1-20-7-8-22(15-27(20)35)41-30-21(17-38)18-40-31-26(30)14-23(16-28(31)36)42-32(25-6-5-11-39-33(25)37)29-19-46(44-43-29)24-9-12-45(13-10-24)34(2,3)4/h5-8,11,14-16,18-19,24,32,42-44H,9-10,12-13H2,1-4H3,(H,40,41)/t32-/m0/s1
• InChIKey: ZWOGKWSKWKBKIR-YTTGMZPUSA-N
• XLogP: 8.10
• TPSA: 104.17 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	677.08
LogP ≤ 5	8.10
H-Bond Donors ≤ 5	4
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 6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(2-chloro-3-pyridinyl)methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile?

The IUPAC name of 6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(2-chloro-3-pyridinyl)methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile (CID 161216842) is 6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(2-chloro-3-pyridinyl)methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile.

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

The canonical SMILES for 6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(2-chloro-3-pyridinyl)methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile is Cc1ccc(Nc2c(C#N)cnc3c(Cl)cc(N[C@H](C4=CN(C5CCN(C(C)(C)C)CC5)NN4)c4cccnc4Cl)cc23)cc1Cl.

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

The InChIKey is ZWOGKWSKWKBKIR-YTTGMZPUSA-N. The full InChI is InChI=1S/C34H36Cl3N9/c1-20-7-8-22(15-27(20)35)41-30-21(17-38)18-40-31-26(30)14-23(16-28(31)36)42-32(25-6-5-11-39-33(25)37)29-19-46(44-43-29)24-9-12-45(13-10-24)34(2,3)4/h5-8,11,14-16,18-19,24,32,42-44H,9-10,12-13H2,1-4H3,(H,40,41)/t32-/m0/s1.

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

6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(2-chloro-3-pyridinyl)methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile has a molecular weight of 677.08 g/mol, XLogP of 8.10, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(2-chloro-3-pyridinyl)methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile is sourced from PubChem (CID 161216842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).