6-[[(S)-[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-(2-ethyl-1,3-dihydroisoindol-5-yl)methyl]amino]-8-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile

C38H40Cl2FN9 — CID 134197123

About 6-[[(S)-[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-(2-ethyl-1,3-dihydroisoindol-5-yl)methyl]amino]-8-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile

6-[[(S)-[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-(2-ethyl-1,3-dihydroisoindol-5-yl)methyl]amino]-8-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile (PubChem CID 134197123) has the molecular formula C38H40Cl2FN9 and a molecular weight of 712.71 g/mol. Its IUPAC name is 6-[[(S)-[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-(2-ethyl-1,3-dihydroisoindol-5-yl)methyl]amino]-8-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 6-[[(S)-[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-(2-ethyl-1,3-dihydroisoindol-5-yl)methyl]amino]-8-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile
• PubChem CID: 134197123
• Molecular Formula: C38H40Cl2FN9
• Molecular Weight: 712.71 g/mol
• Exact Mass: 711.28
• IUPAC Name: 6-[[(S)-[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-(2-ethyl-1,3-dihydroisoindol-5-yl)methyl]amino]-8-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile
• SMILES: CCN1Cc2ccc([C@H](Nc3cc(Cl)c4ncc(C#N)c(Nc5ccc(F)c(Cl)c5)c4c3)c3cn(C4CCN(C(C)(C)C)CC4)nn3)cc2C1
• InChI: InChI=1S/C38H40Cl2FN9/c1-5-48-20-24-7-6-23(14-25(24)21-48)36(34-22-50(47-46-34)29-10-12-49(13-11-29)38(2,3)4)45-28-15-30-35(44-27-8-9-33(41)31(39)16-27)26(18-42)19-43-37(30)32(40)17-28/h6-9,14-17,19,22,29,36,45H,5,10-13,20-21H2,1-4H3,(H,43,44)/t36-/m0/s1
• InChIKey: QDMOXEXTVLCXSB-BHVANESWSA-N
• XLogP: 8.86
• TPSA: 97.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	712.71
LogP ≤ 5	8.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 6-[[(S)-[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-(2-ethyl-1,3-dihydroisoindol-5-yl)methyl]amino]-8-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile?

The IUPAC name of 6-[[(S)-[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-(2-ethyl-1,3-dihydroisoindol-5-yl)methyl]amino]-8-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile (CID 134197123) is 6-[[(S)-[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-(2-ethyl-1,3-dihydroisoindol-5-yl)methyl]amino]-8-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile.

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

The canonical SMILES for 6-[[(S)-[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-(2-ethyl-1,3-dihydroisoindol-5-yl)methyl]amino]-8-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile is CCN1Cc2ccc([C@H](Nc3cc(Cl)c4ncc(C#N)c(Nc5ccc(F)c(Cl)c5)c4c3)c3cn(C4CCN(C(C)(C)C)CC4)nn3)cc2C1.

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

The InChIKey is QDMOXEXTVLCXSB-BHVANESWSA-N. The full InChI is InChI=1S/C38H40Cl2FN9/c1-5-48-20-24-7-6-23(14-25(24)21-48)36(34-22-50(47-46-34)29-10-12-49(13-11-29)38(2,3)4)45-28-15-30-35(44-27-8-9-33(41)31(39)16-27)26(18-42)19-43-37(30)32(40)17-28/h6-9,14-17,19,22,29,36,45H,5,10-13,20-21H2,1-4H3,(H,43,44)/t36-/m0/s1.

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

6-[[(S)-[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-(2-ethyl-1,3-dihydroisoindol-5-yl)methyl]amino]-8-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile has a molecular weight of 712.71 g/mol, XLogP of 8.86, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[(S)-[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-(2-ethyl-1,3-dihydroisoindol-5-yl)methyl]amino]-8-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile is sourced from PubChem (CID 134197123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).