2-[(2S,4S)-4-[8-chloro-6-fluoro-7-(4-fluorophenyl)-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]triazolo[4,5-c]quinolin-1-yl]piperidin-2-yl]acetonitrile

C28H28ClF2N7O — CID 157248323

About 2-[(2S,4S)-4-[8-chloro-6-fluoro-7-(4-fluorophenyl)-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]triazolo[4,5-c]quinolin-1-yl]piperidin-2-yl]acetonitrile

2-[(2S,4S)-4-[8-chloro-6-fluoro-7-(4-fluorophenyl)-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]triazolo[4,5-c]quinolin-1-yl]piperidin-2-yl]acetonitrile (PubChem CID 157248323) has the molecular formula C28H28ClF2N7O and a molecular weight of 552.03 g/mol. Its IUPAC name is 2-[(2S,4S)-4-[8-chloro-6-fluoro-7-(4-fluorophenyl)-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]triazolo[4,5-c]quinolin-1-yl]piperidin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[(2S,4S)-4-[8-chloro-6-fluoro-7-(4-fluorophenyl)-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]triazolo[4,5-c]quinolin-1-yl]piperidin-2-yl]acetonitrile
• PubChem CID: 157248323
• Molecular Formula: C28H28ClF2N7O
• Molecular Weight: 552.03 g/mol
• Exact Mass: 551.20
• IUPAC Name: 2-[(2S,4S)-4-[8-chloro-6-fluoro-7-(4-fluorophenyl)-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]triazolo[4,5-c]quinolin-1-yl]piperidin-2-yl]acetonitrile
• SMILES: CN1CCC[C@H]1COc1nc2c(F)c(-c3ccc(F)cc3)c(Cl)cc2c2c1nnn2[C@H]1CCN[C@H](CC#N)C1
• InChI: InChI=1S/C28H28ClF2N7O/c1-37-12-2-3-20(37)15-39-28-26-27(38(36-35-26)19-9-11-33-18(13-19)8-10-32)21-14-22(29)23(24(31)25(21)34-28)16-4-6-17(30)7-5-16/h4-7,14,18-20,33H,2-3,8-9,11-13,15H2,1H3/t18-,19+,20+/m1/s1
• InChIKey: AWAUWLNKFAAUNQ-AABGKKOBSA-N
• XLogP: 5.26
• TPSA: 91.89 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	552.03
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-[(2S,4S)-4-[8-chloro-6-fluoro-7-(4-fluorophenyl)-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]triazolo[4,5-c]quinolin-1-yl]piperidin-2-yl]acetonitrile (CID 157248323) is 2-[(2S,4S)-4-[8-chloro-6-fluoro-7-(4-fluorophenyl)-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]triazolo[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-(4-fluorophenyl)-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]triazolo[4,5-c]quinolin-1-yl]piperidin-2-yl]acetonitrile?

The canonical SMILES for 2-[(2S,4S)-4-[8-chloro-6-fluoro-7-(4-fluorophenyl)-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]triazolo[4,5-c]quinolin-1-yl]piperidin-2-yl]acetonitrile is CN1CCC[C@H]1COc1nc2c(F)c(-c3ccc(F)cc3)c(Cl)cc2c2c1nnn2[C@H]1CCN[C@H](CC#N)C1.

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

The InChIKey is AWAUWLNKFAAUNQ-AABGKKOBSA-N. The full InChI is InChI=1S/C28H28ClF2N7O/c1-37-12-2-3-20(37)15-39-28-26-27(38(36-35-26)19-9-11-33-18(13-19)8-10-32)21-14-22(29)23(24(31)25(21)34-28)16-4-6-17(30)7-5-16/h4-7,14,18-20,33H,2-3,8-9,11-13,15H2,1H3/t18-,19+,20+/m1/s1.

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

2-[(2S,4S)-4-[8-chloro-6-fluoro-7-(4-fluorophenyl)-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]triazolo[4,5-c]quinolin-1-yl]piperidin-2-yl]acetonitrile has a molecular weight of 552.03 g/mol, XLogP of 5.26, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S,4S)-4-[8-chloro-6-fluoro-7-(4-fluorophenyl)-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]triazolo[4,5-c]quinolin-1-yl]piperidin-2-yl]acetonitrile is sourced from PubChem (CID 157248323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).