6-chloro-4-(3-chloro-4-fluoroanilino)-8-[[(S)-[1-[(3R,4R)-1-ethyl-3-fluoropiperidin-4-yl]triazol-4-yl]-phenylmethyl]amino]quinoline-3-carbonitrile

C₃₂H₂₈Cl₂F₂N₈ — CID 155314361

About 6-chloro-4-(3-chloro-4-fluoroanilino)-8-[[(S)-[1-[(3R,4R)-1-ethyl-3-fluoropiperidin-4-yl]triazol-4-yl]-phenylmethyl]amino]quinoline-3-carbonitrile

6-chloro-4-(3-chloro-4-fluoroanilino)-8-[[(S)-[1-[(3R,4R)-1-ethyl-3-fluoropiperidin-4-yl]triazol-4-yl]-phenylmethyl]amino]quinoline-3-carbonitrile (PubChem CID 155314361) has the molecular formula C₃₂H₂₈Cl₂F₂N₈ and a molecular weight of 633.53 g/mol. Its IUPAC name is 6-chloro-4-(3-chloro-4-fluoroanilino)-8-[[(S)-[1-[(3R,4R)-1-ethyl-3-fluoropiperidin-4-yl]triazol-4-yl]-phenylmethyl]amino]quinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 6-chloro-4-(3-chloro-4-fluoroanilino)-8-[[(S)-[1-[(3R,4R)-1-ethyl-3-fluoropiperidin-4-yl]triazol-4-yl]-phenylmethyl]amino]quinoline-3-carbonitrile
• PubChem CID: 155314361
• Molecular Formula: C₃₂H₂₈Cl₂F₂N₈
• Molecular Weight: 633.53 g/mol
• Exact Mass: 632.18
• IUPAC Name: 6-chloro-4-(3-chloro-4-fluoroanilino)-8-[[(S)-[1-[(3R,4R)-1-ethyl-3-fluoropiperidin-4-yl]triazol-4-yl]-phenylmethyl]amino]quinoline-3-carbonitrile
• SMILES: CCN1CC[C@@H](n2cc([C@@H](Nc3cc(Cl)cc4c(Nc5ccc(F)c(Cl)c5)c(C#N)cnc34)c3ccccc3)nn2)[C@H](F)C1
• InChI: InChI=1S/C32H28Cl2F2N8/c1-2-43-11-10-29(26(36)17-43)44-18-28(41-42-44)31(19-6-4-3-5-7-19)40-27-13-21(33)12-23-30(20(15-37)16-38-32(23)27)39-22-8-9-25(35)24(34)14-22/h3-9,12-14,16,18,26,29,31,40H,2,10-11,17H2,1H3,(H,38,39)/t26-,29-,31+/m1/s1
• InChIKey: HFVSTOQCSMHQHM-KHMDJKJYSA-N
• XLogP: 7.69
• TPSA: 94.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.53
LogP ≤ 5	7.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-(3-chloro-4-fluoroanilino)-8-[[(S)-[1-[(3R,4R)-1-ethyl-3-fluoropiperidin-4-yl]triazol-4-yl]-phenylmethyl]amino]quinoline-3-carbonitrile?

The IUPAC name of 6-chloro-4-(3-chloro-4-fluoroanilino)-8-[[(S)-[1-[(3R,4R)-1-ethyl-3-fluoropiperidin-4-yl]triazol-4-yl]-phenylmethyl]amino]quinoline-3-carbonitrile (CID 155314361) is 6-chloro-4-(3-chloro-4-fluoroanilino)-8-[[(S)-[1-[(3R,4R)-1-ethyl-3-fluoropiperidin-4-yl]triazol-4-yl]-phenylmethyl]amino]quinoline-3-carbonitrile.

What is the SMILES notation for 6-chloro-4-(3-chloro-4-fluoroanilino)-8-[[(S)-[1-[(3R,4R)-1-ethyl-3-fluoropiperidin-4-yl]triazol-4-yl]-phenylmethyl]amino]quinoline-3-carbonitrile?

The canonical SMILES for 6-chloro-4-(3-chloro-4-fluoroanilino)-8-[[(S)-[1-[(3R,4R)-1-ethyl-3-fluoropiperidin-4-yl]triazol-4-yl]-phenylmethyl]amino]quinoline-3-carbonitrile is CCN1CC[C@@H](n2cc([C@@H](Nc3cc(Cl)cc4c(Nc5ccc(F)c(Cl)c5)c(C#N)cnc34)c3ccccc3)nn2)[C@H](F)C1.

What is the InChIKey of 6-chloro-4-(3-chloro-4-fluoroanilino)-8-[[(S)-[1-[(3R,4R)-1-ethyl-3-fluoropiperidin-4-yl]triazol-4-yl]-phenylmethyl]amino]quinoline-3-carbonitrile?

The InChIKey is HFVSTOQCSMHQHM-KHMDJKJYSA-N. The full InChI is InChI=1S/C32H28Cl2F2N8/c1-2-43-11-10-29(26(36)17-43)44-18-28(41-42-44)31(19-6-4-3-5-7-19)40-27-13-21(33)12-23-30(20(15-37)16-38-32(23)27)39-22-8-9-25(35)24(34)14-22/h3-9,12-14,16,18,26,29,31,40H,2,10-11,17H2,1H3,(H,38,39)/t26-,29-,31+/m1/s1.

What are the key properties of 6-chloro-4-(3-chloro-4-fluoroanilino)-8-[[(S)-[1-[(3R,4R)-1-ethyl-3-fluoropiperidin-4-yl]triazol-4-yl]-phenylmethyl]amino]quinoline-3-carbonitrile?

6-chloro-4-(3-chloro-4-fluoroanilino)-8-[[(S)-[1-[(3R,4R)-1-ethyl-3-fluoropiperidin-4-yl]triazol-4-yl]-phenylmethyl]amino]quinoline-3-carbonitrile has a molecular weight of 633.53 g/mol, XLogP of 7.69, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-4-(3-chloro-4-fluoroanilino)-8-[[(S)-[1-[(3R,4R)-1-ethyl-3-fluoropiperidin-4-yl]triazol-4-yl]-phenylmethyl]amino]quinoline-3-carbonitrile is sourced from PubChem (CID 155314361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155314361 — identifiers, structure, computed properties (public domain)

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