(2S,4S)-4-[8-chloro-7-(8-chloronaphthalen-1-yl)-6-fluoro-4-[(1S)-1-(1-methylpyrrolidin-2-yl)ethoxy]pyrazolo[4,5-c]quinolin-1-yl]-2-(cyanomethyl)piperidine-1-carboxylic acid

C35H33Cl2FN6O3 — CID 166791209

About (2S,4S)-4-[8-chloro-7-(8-chloronaphthalen-1-yl)-6-fluoro-4-[(1S)-1-(1-methylpyrrolidin-2-yl)ethoxy]pyrazolo[4,5-c]quinolin-1-yl]-2-(cyanomethyl)piperidine-1-carboxylic acid

(2S,4S)-4-[8-chloro-7-(8-chloronaphthalen-1-yl)-6-fluoro-4-[(1S)-1-(1-methylpyrrolidin-2-yl)ethoxy]pyrazolo[4,5-c]quinolin-1-yl]-2-(cyanomethyl)piperidine-1-carboxylic acid (PubChem CID 166791209) has the molecular formula C35H33Cl2FN6O3 and a molecular weight of 675.59 g/mol. Its IUPAC name is (2S,4S)-4-[8-chloro-7-(8-chloronaphthalen-1-yl)-6-fluoro-4-[(1S)-1-(1-methylpyrrolidin-2-yl)ethoxy]pyrazolo[4,5-c]quinolin-1-yl]-2-(cyanomethyl)piperidine-1-carboxylic acid.

Molecular Properties

• Compound Name: (2S,4S)-4-[8-chloro-7-(8-chloronaphthalen-1-yl)-6-fluoro-4-[(1S)-1-(1-methylpyrrolidin-2-yl)ethoxy]pyrazolo[4,5-c]quinolin-1-yl]-2-(cyanomethyl)piperidine-1-carboxylic acid
• PubChem CID: 166791209
• Molecular Formula: C35H33Cl2FN6O3
• Molecular Weight: 675.59 g/mol
• Exact Mass: 674.20
• IUPAC Name: (2S,4S)-4-[8-chloro-7-(8-chloronaphthalen-1-yl)-6-fluoro-4-[(1S)-1-(1-methylpyrrolidin-2-yl)ethoxy]pyrazolo[4,5-c]quinolin-1-yl]-2-(cyanomethyl)piperidine-1-carboxylic acid
• SMILES: C[C@H](Oc1nc2c(F)c(-c3cccc4cccc(Cl)c34)c(Cl)cc2c2c1cnn2[C@H]1CCN(C(=O)O)[C@H](CC#N)C1)C1CCCN1C
• InChI: InChI=1S/C35H33Cl2FN6O3/c1-19(28-10-5-14-42(28)2)47-34-25-18-40-44(22-12-15-43(35(45)46)21(16-22)11-13-39)33(25)24-17-27(37)30(31(38)32(24)41-34)23-8-3-6-20-7-4-9-26(36)29(20)23/h3-4,6-9,17-19,21-22,28H,5,10-12,14-16H2,1-2H3,(H,45,46)/t19-,21+,22-,28?/m0/s1
• InChIKey: ROWBSZBTJYNUSI-ZIFUIYDDSA-N
• XLogP: 8.31
• TPSA: 107.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.59
LogP ≤ 5	8.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-[8-chloro-7-(8-chloronaphthalen-1-yl)-6-fluoro-4-[(1S)-1-(1-methylpyrrolidin-2-yl)ethoxy]pyrazolo[4,5-c]quinolin-1-yl]-2-(cyanomethyl)piperidine-1-carboxylic acid?

The IUPAC name of (2S,4S)-4-[8-chloro-7-(8-chloronaphthalen-1-yl)-6-fluoro-4-[(1S)-1-(1-methylpyrrolidin-2-yl)ethoxy]pyrazolo[4,5-c]quinolin-1-yl]-2-(cyanomethyl)piperidine-1-carboxylic acid (CID 166791209) is (2S,4S)-4-[8-chloro-7-(8-chloronaphthalen-1-yl)-6-fluoro-4-[(1S)-1-(1-methylpyrrolidin-2-yl)ethoxy]pyrazolo[4,5-c]quinolin-1-yl]-2-(cyanomethyl)piperidine-1-carboxylic acid.

What is the SMILES notation for (2S,4S)-4-[8-chloro-7-(8-chloronaphthalen-1-yl)-6-fluoro-4-[(1S)-1-(1-methylpyrrolidin-2-yl)ethoxy]pyrazolo[4,5-c]quinolin-1-yl]-2-(cyanomethyl)piperidine-1-carboxylic acid?

The canonical SMILES for (2S,4S)-4-[8-chloro-7-(8-chloronaphthalen-1-yl)-6-fluoro-4-[(1S)-1-(1-methylpyrrolidin-2-yl)ethoxy]pyrazolo[4,5-c]quinolin-1-yl]-2-(cyanomethyl)piperidine-1-carboxylic acid is C[C@H](Oc1nc2c(F)c(-c3cccc4cccc(Cl)c34)c(Cl)cc2c2c1cnn2[C@H]1CCN(C(=O)O)[C@H](CC#N)C1)C1CCCN1C.

What is the InChIKey of (2S,4S)-4-[8-chloro-7-(8-chloronaphthalen-1-yl)-6-fluoro-4-[(1S)-1-(1-methylpyrrolidin-2-yl)ethoxy]pyrazolo[4,5-c]quinolin-1-yl]-2-(cyanomethyl)piperidine-1-carboxylic acid?

The InChIKey is ROWBSZBTJYNUSI-ZIFUIYDDSA-N. The full InChI is InChI=1S/C35H33Cl2FN6O3/c1-19(28-10-5-14-42(28)2)47-34-25-18-40-44(22-12-15-43(35(45)46)21(16-22)11-13-39)33(25)24-17-27(37)30(31(38)32(24)41-34)23-8-3-6-20-7-4-9-26(36)29(20)23/h3-4,6-9,17-19,21-22,28H,5,10-12,14-16H2,1-2H3,(H,45,46)/t19-,21+,22-,28?/m0/s1.

What are the key properties of (2S,4S)-4-[8-chloro-7-(8-chloronaphthalen-1-yl)-6-fluoro-4-[(1S)-1-(1-methylpyrrolidin-2-yl)ethoxy]pyrazolo[4,5-c]quinolin-1-yl]-2-(cyanomethyl)piperidine-1-carboxylic acid?

(2S,4S)-4-[8-chloro-7-(8-chloronaphthalen-1-yl)-6-fluoro-4-[(1S)-1-(1-methylpyrrolidin-2-yl)ethoxy]pyrazolo[4,5-c]quinolin-1-yl]-2-(cyanomethyl)piperidine-1-carboxylic acid has a molecular weight of 675.59 g/mol, XLogP of 8.31, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S)-4-[8-chloro-7-(8-chloronaphthalen-1-yl)-6-fluoro-4-[(1S)-1-(1-methylpyrrolidin-2-yl)ethoxy]pyrazolo[4,5-c]quinolin-1-yl]-2-(cyanomethyl)piperidine-1-carboxylic acid is sourced from PubChem (CID 166791209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).