2-[(2S,4S)-1-but-2-ynoyl-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]piperidin-2-yl]acetonitrile

C38H35Cl2FN6O2 — CID 166791234

About 2-[(2S,4S)-1-but-2-ynoyl-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]piperidin-2-yl]acetonitrile

2-[(2S,4S)-1-but-2-ynoyl-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]piperidin-2-yl]acetonitrile (PubChem CID 166791234) has the molecular formula C38H35Cl2FN6O2 and a molecular weight of 697.64 g/mol. Its IUPAC name is 2-[(2S,4S)-1-but-2-ynoyl-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]piperidin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[(2S,4S)-1-but-2-ynoyl-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]piperidin-2-yl]acetonitrile
• PubChem CID: 166791234
• Molecular Formula: C38H35Cl2FN6O2
• Molecular Weight: 697.64 g/mol
• Exact Mass: 696.22
• IUPAC Name: 2-[(2S,4S)-1-but-2-ynoyl-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]piperidin-2-yl]acetonitrile
• SMILES: CC#CC(=O)N1CC[C@H](n2ncc3c(O[C@@H](C)C4CCCN4C)nc4c(F)c(-c5cccc6cccc(Cl)c56)c(Cl)cc4c32)C[C@H]1CC#N
• InChI: InChI=1S/C38H35Cl2FN6O2/c1-4-8-32(48)46-18-15-25(19-24(46)14-16-42)47-37-27-20-30(40)34(26-11-5-9-23-10-6-12-29(39)33(23)26)35(41)36(27)44-38(28(37)21-43-47)49-22(2)31-13-7-17-45(31)3/h5-6,9-12,20-22,24-25,31H,7,13-15,17-19H2,1-3H3/t22-,24+,25-,31?/m0/s1
• InChIKey: SOGMAYFKNJGXDQ-HMZMSRTESA-N
• XLogP: 8.18
• TPSA: 87.28 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	697.64
LogP ≤ 5	8.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,4S)-1-but-2-ynoyl-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]piperidin-2-yl]acetonitrile?

The IUPAC name of 2-[(2S,4S)-1-but-2-ynoyl-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]piperidin-2-yl]acetonitrile (CID 166791234) is 2-[(2S,4S)-1-but-2-ynoyl-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]piperidin-2-yl]acetonitrile.

What is the SMILES notation for 2-[(2S,4S)-1-but-2-ynoyl-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]piperidin-2-yl]acetonitrile?

The canonical SMILES for 2-[(2S,4S)-1-but-2-ynoyl-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]piperidin-2-yl]acetonitrile is CC#CC(=O)N1CC[C@H](n2ncc3c(O[C@@H](C)C4CCCN4C)nc4c(F)c(-c5cccc6cccc(Cl)c56)c(Cl)cc4c32)C[C@H]1CC#N.

What is the InChIKey of 2-[(2S,4S)-1-but-2-ynoyl-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]piperidin-2-yl]acetonitrile?

The InChIKey is SOGMAYFKNJGXDQ-HMZMSRTESA-N. The full InChI is InChI=1S/C38H35Cl2FN6O2/c1-4-8-32(48)46-18-15-25(19-24(46)14-16-42)47-37-27-20-30(40)34(26-11-5-9-23-10-6-12-29(39)33(23)26)35(41)36(27)44-38(28(37)21-43-47)49-22(2)31-13-7-17-45(31)3/h5-6,9-12,20-22,24-25,31H,7,13-15,17-19H2,1-3H3/t22-,24+,25-,31?/m0/s1.

What are the key properties of 2-[(2S,4S)-1-but-2-ynoyl-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]piperidin-2-yl]acetonitrile?

2-[(2S,4S)-1-but-2-ynoyl-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]piperidin-2-yl]acetonitrile has a molecular weight of 697.64 g/mol, XLogP of 8.18, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S,4S)-1-but-2-ynoyl-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]piperidin-2-yl]acetonitrile is sourced from PubChem (CID 166791234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).