6-[[[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-pyridin-3-ylmethyl]amino]-8-chloro-4-(3,4-dichloro-2-fluoroanilino)quinoline-3-carbonitrile

C33H31Cl3FN9 — CID 134197331

About 6-[[[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-pyridin-3-ylmethyl]amino]-8-chloro-4-(3,4-dichloro-2-fluoroanilino)quinoline-3-carbonitrile

6-[[[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-pyridin-3-ylmethyl]amino]-8-chloro-4-(3,4-dichloro-2-fluoroanilino)quinoline-3-carbonitrile (PubChem CID 134197331) has the molecular formula C33H31Cl3FN9 and a molecular weight of 679.03 g/mol. Its IUPAC name is 6-[[[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-pyridin-3-ylmethyl]amino]-8-chloro-4-(3,4-dichloro-2-fluoroanilino)quinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 6-[[[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-pyridin-3-ylmethyl]amino]-8-chloro-4-(3,4-dichloro-2-fluoroanilino)quinoline-3-carbonitrile
• PubChem CID: 134197331
• Molecular Formula: C33H31Cl3FN9
• Molecular Weight: 679.03 g/mol
• Exact Mass: 677.18
• IUPAC Name: 6-[[[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-pyridin-3-ylmethyl]amino]-8-chloro-4-(3,4-dichloro-2-fluoroanilino)quinoline-3-carbonitrile
• SMILES: CC(C)(C)N1CCC(n2cc(C(Nc3cc(Cl)c4ncc(C#N)c(Nc5ccc(Cl)c(Cl)c5F)c4c3)c3cccnc3)nn2)CC1
• InChI: InChI=1S/C33H31Cl3FN9/c1-33(2,3)45-11-8-22(9-12-45)46-18-27(43-44-46)31(19-5-4-10-39-16-19)41-21-13-23-30(20(15-38)17-40-32(23)25(35)14-21)42-26-7-6-24(34)28(36)29(26)37/h4-7,10,13-14,16-18,22,31,41H,8-9,11-12H2,1-3H3,(H,40,42)
• InChIKey: IDEXUQYDNKVNKT-UHFFFAOYSA-N
• XLogP: 8.57
• TPSA: 107.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	679.03
LogP ≤ 5	8.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[[[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-pyridin-3-ylmethyl]amino]-8-chloro-4-(3,4-dichloro-2-fluoroanilino)quinoline-3-carbonitrile?

The IUPAC name of 6-[[[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-pyridin-3-ylmethyl]amino]-8-chloro-4-(3,4-dichloro-2-fluoroanilino)quinoline-3-carbonitrile (CID 134197331) is 6-[[[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-pyridin-3-ylmethyl]amino]-8-chloro-4-(3,4-dichloro-2-fluoroanilino)quinoline-3-carbonitrile.

What is the SMILES notation for 6-[[[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-pyridin-3-ylmethyl]amino]-8-chloro-4-(3,4-dichloro-2-fluoroanilino)quinoline-3-carbonitrile?

The canonical SMILES for 6-[[[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-pyridin-3-ylmethyl]amino]-8-chloro-4-(3,4-dichloro-2-fluoroanilino)quinoline-3-carbonitrile is CC(C)(C)N1CCC(n2cc(C(Nc3cc(Cl)c4ncc(C#N)c(Nc5ccc(Cl)c(Cl)c5F)c4c3)c3cccnc3)nn2)CC1.

What is the InChIKey of 6-[[[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-pyridin-3-ylmethyl]amino]-8-chloro-4-(3,4-dichloro-2-fluoroanilino)quinoline-3-carbonitrile?

The InChIKey is IDEXUQYDNKVNKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31Cl3FN9/c1-33(2,3)45-11-8-22(9-12-45)46-18-27(43-44-46)31(19-5-4-10-39-16-19)41-21-13-23-30(20(15-38)17-40-32(23)25(35)14-21)42-26-7-6-24(34)28(36)29(26)37/h4-7,10,13-14,16-18,22,31,41H,8-9,11-12H2,1-3H3,(H,40,42).

What are the key properties of 6-[[[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-pyridin-3-ylmethyl]amino]-8-chloro-4-(3,4-dichloro-2-fluoroanilino)quinoline-3-carbonitrile?

6-[[[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-pyridin-3-ylmethyl]amino]-8-chloro-4-(3,4-dichloro-2-fluoroanilino)quinoline-3-carbonitrile has a molecular weight of 679.03 g/mol, XLogP of 8.57, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-pyridin-3-ylmethyl]amino]-8-chloro-4-(3,4-dichloro-2-fluoroanilino)quinoline-3-carbonitrile is sourced from PubChem (CID 134197331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).