2-[(2S,4S)-4-[8-chloro-6-fluoro-7-(8-isocyanonaphthalen-1-yl)-4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrazolo[4,5-c]quinolin-1-yl]piperidin-2-yl]acetonitrile

C35H33ClFN7O — CID 168729941

About 2-[(2S,4S)-4-[8-chloro-6-fluoro-7-(8-isocyanonaphthalen-1-yl)-4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrazolo[4,5-c]quinolin-1-yl]piperidin-2-yl]acetonitrile

2-[(2S,4S)-4-[8-chloro-6-fluoro-7-(8-isocyanonaphthalen-1-yl)-4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrazolo[4,5-c]quinolin-1-yl]piperidin-2-yl]acetonitrile (PubChem CID 168729941) has the molecular formula C35H33ClFN7O and a molecular weight of 622.15 g/mol. Its IUPAC name is 2-[(2S,4S)-4-[8-chloro-6-fluoro-7-(8-isocyanonaphthalen-1-yl)-4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrazolo[4,5-c]quinolin-1-yl]piperidin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[(2S,4S)-4-[8-chloro-6-fluoro-7-(8-isocyanonaphthalen-1-yl)-4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrazolo[4,5-c]quinolin-1-yl]piperidin-2-yl]acetonitrile
• PubChem CID: 168729941
• Molecular Formula: C35H33ClFN7O
• Molecular Weight: 622.15 g/mol
• Exact Mass: 621.24
• IUPAC Name: 2-[(2S,4S)-4-[8-chloro-6-fluoro-7-(8-isocyanonaphthalen-1-yl)-4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrazolo[4,5-c]quinolin-1-yl]piperidin-2-yl]acetonitrile
• SMILES: [C-]#[N+]c1cccc2cccc(-c3c(Cl)cc4c(nc(O[C@@H](C)[C@@H]5CCCN5C)c5cnn([C@H]6CCN[C@H](CC#N)C6)c54)c3F)c12
• InChI: InChI=1S/C35H33ClFN7O/c1-20(29-11-6-16-43(29)3)45-35-26-19-41-44(23-13-15-40-22(17-23)12-14-38)34(26)25-18-27(36)31(32(37)33(25)42-35)24-9-4-7-21-8-5-10-28(39-2)30(21)24/h4-5,7-10,18-20,22-23,29,40H,6,11-13,15-17H2,1,3H3/t20-,22+,23-,29-/m0/s1
• InChIKey: UEFAPBUHSHEGTA-XKKSJELASA-N
• XLogP: 7.82
• TPSA: 83.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.15
LogP ≤ 5	7.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,4S)-4-[8-chloro-6-fluoro-7-(8-isocyanonaphthalen-1-yl)-4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrazolo[4,5-c]quinolin-1-yl]piperidin-2-yl]acetonitrile?

The IUPAC name of 2-[(2S,4S)-4-[8-chloro-6-fluoro-7-(8-isocyanonaphthalen-1-yl)-4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrazolo[4,5-c]quinolin-1-yl]piperidin-2-yl]acetonitrile (CID 168729941) is 2-[(2S,4S)-4-[8-chloro-6-fluoro-7-(8-isocyanonaphthalen-1-yl)-4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrazolo[4,5-c]quinolin-1-yl]piperidin-2-yl]acetonitrile.

What is the SMILES notation for 2-[(2S,4S)-4-[8-chloro-6-fluoro-7-(8-isocyanonaphthalen-1-yl)-4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrazolo[4,5-c]quinolin-1-yl]piperidin-2-yl]acetonitrile?

The canonical SMILES for 2-[(2S,4S)-4-[8-chloro-6-fluoro-7-(8-isocyanonaphthalen-1-yl)-4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrazolo[4,5-c]quinolin-1-yl]piperidin-2-yl]acetonitrile is [C-]#[N+]c1cccc2cccc(-c3c(Cl)cc4c(nc(O[C@@H](C)[C@@H]5CCCN5C)c5cnn([C@H]6CCN[C@H](CC#N)C6)c54)c3F)c12.

What is the InChIKey of 2-[(2S,4S)-4-[8-chloro-6-fluoro-7-(8-isocyanonaphthalen-1-yl)-4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrazolo[4,5-c]quinolin-1-yl]piperidin-2-yl]acetonitrile?

The InChIKey is UEFAPBUHSHEGTA-XKKSJELASA-N. The full InChI is InChI=1S/C35H33ClFN7O/c1-20(29-11-6-16-43(29)3)45-35-26-19-41-44(23-13-15-40-22(17-23)12-14-38)34(26)25-18-27(36)31(32(37)33(25)42-35)24-9-4-7-21-8-5-10-28(39-2)30(21)24/h4-5,7-10,18-20,22-23,29,40H,6,11-13,15-17H2,1,3H3/t20-,22+,23-,29-/m0/s1.

What are the key properties of 2-[(2S,4S)-4-[8-chloro-6-fluoro-7-(8-isocyanonaphthalen-1-yl)-4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrazolo[4,5-c]quinolin-1-yl]piperidin-2-yl]acetonitrile?

2-[(2S,4S)-4-[8-chloro-6-fluoro-7-(8-isocyanonaphthalen-1-yl)-4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrazolo[4,5-c]quinolin-1-yl]piperidin-2-yl]acetonitrile has a molecular weight of 622.15 g/mol, XLogP of 7.82, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S,4S)-4-[8-chloro-6-fluoro-7-(8-isocyanonaphthalen-1-yl)-4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrazolo[4,5-c]quinolin-1-yl]piperidin-2-yl]acetonitrile is sourced from PubChem (CID 168729941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).