8-[[(S)-[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-[3-(1,3-oxazol-2-yl)phenyl]methyl]amino]-6-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile

C₃₇H₃₄Cl₂FN₉O — CID 155314676

About 8-[[(S)-[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-[3-(1,3-oxazol-2-yl)phenyl]methyl]amino]-6-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile

8-[[(S)-[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-[3-(1,3-oxazol-2-yl)phenyl]methyl]amino]-6-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile (PubChem CID 155314676) has the molecular formula C₃₇H₃₄Cl₂FN₉O and a molecular weight of 710.65 g/mol. Its IUPAC name is 8-[[(S)-[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-[3-(1,3-oxazol-2-yl)phenyl]methyl]amino]-6-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 8-[[(S)-[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-[3-(1,3-oxazol-2-yl)phenyl]methyl]amino]-6-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile
• PubChem CID: 155314676
• Molecular Formula: C₃₇H₃₄Cl₂FN₉O
• Molecular Weight: 710.65 g/mol
• Exact Mass: 709.22
• IUPAC Name: 8-[[(S)-[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-[3-(1,3-oxazol-2-yl)phenyl]methyl]amino]-6-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile
• SMILES: CC(C)(C)N1CCC(n2cc([C@@H](Nc3cc(Cl)cc4c(Nc5ccc(F)c(Cl)c5)c(C#N)cnc34)c3cccc(-c4ncco4)c3)nn2)CC1
• InChI: InChI=1S/C37H34Cl2FN9O/c1-37(2,3)48-12-9-27(10-13-48)49-21-32(46-47-49)34(22-5-4-6-23(15-22)36-42-11-14-50-36)45-31-17-25(38)16-28-33(24(19-41)20-43-35(28)31)44-26-7-8-30(40)29(39)18-26/h4-8,11,14-18,20-21,27,34,45H,9-10,12-13H2,1-3H3,(H,43,44)/t34-/m0/s1
• InChIKey: YCLRIVQUORROCY-UMSFTDKQSA-N
• XLogP: 9.18
• TPSA: 120.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	710.65
LogP ≤ 5	9.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 8-[[(S)-[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-[3-(1,3-oxazol-2-yl)phenyl]methyl]amino]-6-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile (CID 155314676) is 8-[[(S)-[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-[3-(1,3-oxazol-2-yl)phenyl]methyl]amino]-6-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile.

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

The canonical SMILES for 8-[[(S)-[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-[3-(1,3-oxazol-2-yl)phenyl]methyl]amino]-6-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile is CC(C)(C)N1CCC(n2cc([C@@H](Nc3cc(Cl)cc4c(Nc5ccc(F)c(Cl)c5)c(C#N)cnc34)c3cccc(-c4ncco4)c3)nn2)CC1.

What is the InChIKey of 8-[[(S)-[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-[3-(1,3-oxazol-2-yl)phenyl]methyl]amino]-6-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile?

The InChIKey is YCLRIVQUORROCY-UMSFTDKQSA-N. The full InChI is InChI=1S/C37H34Cl2FN9O/c1-37(2,3)48-12-9-27(10-13-48)49-21-32(46-47-49)34(22-5-4-6-23(15-22)36-42-11-14-50-36)45-31-17-25(38)16-28-33(24(19-41)20-43-35(28)31)44-26-7-8-30(40)29(39)18-26/h4-8,11,14-18,20-21,27,34,45H,9-10,12-13H2,1-3H3,(H,43,44)/t34-/m0/s1.

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

8-[[(S)-[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-[3-(1,3-oxazol-2-yl)phenyl]methyl]amino]-6-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile has a molecular weight of 710.65 g/mol, XLogP of 9.18, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[[(S)-[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-[3-(1,3-oxazol-2-yl)phenyl]methyl]amino]-6-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile is sourced from PubChem (CID 155314676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155314676 — identifiers, structure, computed properties (public domain)

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