6-fluoro-7-(2-fluoro-6-methoxyphenyl)-8-methyl-4-[(1S)-1-(1-methylpyrrolidin-2-yl)ethoxy]-1-piperidin-4-yltriazolo[4,5-c]quinoline

C29H34F2N6O2 — CID 167306692

About 6-fluoro-7-(2-fluoro-6-methoxyphenyl)-8-methyl-4-[(1S)-1-(1-methylpyrrolidin-2-yl)ethoxy]-1-piperidin-4-yltriazolo[4,5-c]quinoline

6-fluoro-7-(2-fluoro-6-methoxyphenyl)-8-methyl-4-[(1S)-1-(1-methylpyrrolidin-2-yl)ethoxy]-1-piperidin-4-yltriazolo[4,5-c]quinoline (PubChem CID 167306692) has the molecular formula C29H34F2N6O2 and a molecular weight of 536.63 g/mol. Its IUPAC name is 6-fluoro-7-(2-fluoro-6-methoxyphenyl)-8-methyl-4-[(1S)-1-(1-methylpyrrolidin-2-yl)ethoxy]-1-piperidin-4-yltriazolo[4,5-c]quinoline.

Molecular Properties

• Compound Name: 6-fluoro-7-(2-fluoro-6-methoxyphenyl)-8-methyl-4-[(1S)-1-(1-methylpyrrolidin-2-yl)ethoxy]-1-piperidin-4-yltriazolo[4,5-c]quinoline
• PubChem CID: 167306692
• Molecular Formula: C29H34F2N6O2
• Molecular Weight: 536.63 g/mol
• Exact Mass: 536.27
• IUPAC Name: 6-fluoro-7-(2-fluoro-6-methoxyphenyl)-8-methyl-4-[(1S)-1-(1-methylpyrrolidin-2-yl)ethoxy]-1-piperidin-4-yltriazolo[4,5-c]quinoline
• SMILES: COc1cccc(F)c1-c1c(C)cc2c(nc(O[C@@H](C)C3CCCN3C)c3nnn(C4CCNCC4)c32)c1F
• InChI: InChI=1S/C29H34F2N6O2/c1-16-15-19-26(25(31)23(16)24-20(30)7-5-9-22(24)38-4)33-29(39-17(2)21-8-6-14-36(21)3)27-28(19)37(35-34-27)18-10-12-32-13-11-18/h5,7,9,15,17-18,21,32H,6,8,10-14H2,1-4H3/t17-,21?/m0/s1
• InChIKey: MFADBNRDHZHSAU-PBVYKCSPSA-N
• XLogP: 5.03
• TPSA: 77.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.63
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-7-(2-fluoro-6-methoxyphenyl)-8-methyl-4-[(1S)-1-(1-methylpyrrolidin-2-yl)ethoxy]-1-piperidin-4-yltriazolo[4,5-c]quinoline?

The IUPAC name of 6-fluoro-7-(2-fluoro-6-methoxyphenyl)-8-methyl-4-[(1S)-1-(1-methylpyrrolidin-2-yl)ethoxy]-1-piperidin-4-yltriazolo[4,5-c]quinoline (CID 167306692) is 6-fluoro-7-(2-fluoro-6-methoxyphenyl)-8-methyl-4-[(1S)-1-(1-methylpyrrolidin-2-yl)ethoxy]-1-piperidin-4-yltriazolo[4,5-c]quinoline.

What is the SMILES notation for 6-fluoro-7-(2-fluoro-6-methoxyphenyl)-8-methyl-4-[(1S)-1-(1-methylpyrrolidin-2-yl)ethoxy]-1-piperidin-4-yltriazolo[4,5-c]quinoline?

The canonical SMILES for 6-fluoro-7-(2-fluoro-6-methoxyphenyl)-8-methyl-4-[(1S)-1-(1-methylpyrrolidin-2-yl)ethoxy]-1-piperidin-4-yltriazolo[4,5-c]quinoline is COc1cccc(F)c1-c1c(C)cc2c(nc(O[C@@H](C)C3CCCN3C)c3nnn(C4CCNCC4)c32)c1F.

What is the InChIKey of 6-fluoro-7-(2-fluoro-6-methoxyphenyl)-8-methyl-4-[(1S)-1-(1-methylpyrrolidin-2-yl)ethoxy]-1-piperidin-4-yltriazolo[4,5-c]quinoline?

The InChIKey is MFADBNRDHZHSAU-PBVYKCSPSA-N. The full InChI is InChI=1S/C29H34F2N6O2/c1-16-15-19-26(25(31)23(16)24-20(30)7-5-9-22(24)38-4)33-29(39-17(2)21-8-6-14-36(21)3)27-28(19)37(35-34-27)18-10-12-32-13-11-18/h5,7,9,15,17-18,21,32H,6,8,10-14H2,1-4H3/t17-,21?/m0/s1.

What are the key properties of 6-fluoro-7-(2-fluoro-6-methoxyphenyl)-8-methyl-4-[(1S)-1-(1-methylpyrrolidin-2-yl)ethoxy]-1-piperidin-4-yltriazolo[4,5-c]quinoline?

6-fluoro-7-(2-fluoro-6-methoxyphenyl)-8-methyl-4-[(1S)-1-(1-methylpyrrolidin-2-yl)ethoxy]-1-piperidin-4-yltriazolo[4,5-c]quinoline has a molecular weight of 536.63 g/mol, XLogP of 5.03, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-fluoro-7-(2-fluoro-6-methoxyphenyl)-8-methyl-4-[(1S)-1-(1-methylpyrrolidin-2-yl)ethoxy]-1-piperidin-4-yltriazolo[4,5-c]quinoline is sourced from PubChem (CID 167306692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).