7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-2-[(3R,4R)-4-methoxy-1-methylpyrrolidin-3-yl]oxy-4-[(3R)-3-methylpiperazin-1-yl]quinoline-3-carbonitrile

C28H28ClF2N7O2S — CID 167065073

About 7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-2-[(3R,4R)-4-methoxy-1-methylpyrrolidin-3-yl]oxy-4-[(3R)-3-methylpiperazin-1-yl]quinoline-3-carbonitrile

7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-2-[(3R,4R)-4-methoxy-1-methylpyrrolidin-3-yl]oxy-4-[(3R)-3-methylpiperazin-1-yl]quinoline-3-carbonitrile (PubChem CID 167065073) has the molecular formula C28H28ClF2N7O2S and a molecular weight of 600.10 g/mol. Its IUPAC name is 7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-2-[(3R,4R)-4-methoxy-1-methylpyrrolidin-3-yl]oxy-4-[(3R)-3-methylpiperazin-1-yl]quinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-2-[(3R,4R)-4-methoxy-1-methylpyrrolidin-3-yl]oxy-4-[(3R)-3-methylpiperazin-1-yl]quinoline-3-carbonitrile
• PubChem CID: 167065073
• Molecular Formula: C28H28ClF2N7O2S
• Molecular Weight: 600.10 g/mol
• Exact Mass: 599.17
• IUPAC Name: 7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-2-[(3R,4R)-4-methoxy-1-methylpyrrolidin-3-yl]oxy-4-[(3R)-3-methylpiperazin-1-yl]quinoline-3-carbonitrile
• SMILES: CO[C@@H]1CN(C)C[C@H]1Oc1nc2c(F)c(-c3ccc(F)c4sc(N)nc34)c(Cl)cc2c(N2CCN[C@H](C)C2)c1C#N
• InChI: InChI=1S/C28H28ClF2N7O2S/c1-13-10-38(7-6-34-13)25-15-8-17(29)21(14-4-5-18(30)26-24(14)36-28(33)41-26)22(31)23(15)35-27(16(25)9-32)40-20-12-37(2)11-19(20)39-3/h4-5,8,13,19-20,34H,6-7,10-12H2,1-3H3,(H2,33,36)/t13-,19-,20-/m1/s1
• InChIKey: LEWJXICXFQIIRA-SMHULIPUSA-N
• XLogP: 4.40
• TPSA: 112.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	600.10
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-2-[(3R,4R)-4-methoxy-1-methylpyrrolidin-3-yl]oxy-4-[(3R)-3-methylpiperazin-1-yl]quinoline-3-carbonitrile?

The IUPAC name of 7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-2-[(3R,4R)-4-methoxy-1-methylpyrrolidin-3-yl]oxy-4-[(3R)-3-methylpiperazin-1-yl]quinoline-3-carbonitrile (CID 167065073) is 7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-2-[(3R,4R)-4-methoxy-1-methylpyrrolidin-3-yl]oxy-4-[(3R)-3-methylpiperazin-1-yl]quinoline-3-carbonitrile.

What is the SMILES notation for 7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-2-[(3R,4R)-4-methoxy-1-methylpyrrolidin-3-yl]oxy-4-[(3R)-3-methylpiperazin-1-yl]quinoline-3-carbonitrile?

The canonical SMILES for 7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-2-[(3R,4R)-4-methoxy-1-methylpyrrolidin-3-yl]oxy-4-[(3R)-3-methylpiperazin-1-yl]quinoline-3-carbonitrile is CO[C@@H]1CN(C)C[C@H]1Oc1nc2c(F)c(-c3ccc(F)c4sc(N)nc34)c(Cl)cc2c(N2CCN[C@H](C)C2)c1C#N.

What is the InChIKey of 7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-2-[(3R,4R)-4-methoxy-1-methylpyrrolidin-3-yl]oxy-4-[(3R)-3-methylpiperazin-1-yl]quinoline-3-carbonitrile?

The InChIKey is LEWJXICXFQIIRA-SMHULIPUSA-N. The full InChI is InChI=1S/C28H28ClF2N7O2S/c1-13-10-38(7-6-34-13)25-15-8-17(29)21(14-4-5-18(30)26-24(14)36-28(33)41-26)22(31)23(15)35-27(16(25)9-32)40-20-12-37(2)11-19(20)39-3/h4-5,8,13,19-20,34H,6-7,10-12H2,1-3H3,(H2,33,36)/t13-,19-,20-/m1/s1.

What are the key properties of 7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-2-[(3R,4R)-4-methoxy-1-methylpyrrolidin-3-yl]oxy-4-[(3R)-3-methylpiperazin-1-yl]quinoline-3-carbonitrile?

7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-2-[(3R,4R)-4-methoxy-1-methylpyrrolidin-3-yl]oxy-4-[(3R)-3-methylpiperazin-1-yl]quinoline-3-carbonitrile has a molecular weight of 600.10 g/mol, XLogP of 4.40, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-2-[(3R,4R)-4-methoxy-1-methylpyrrolidin-3-yl]oxy-4-[(3R)-3-methylpiperazin-1-yl]quinoline-3-carbonitrile is sourced from PubChem (CID 167065073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).