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

C₂₇H₂₂ClF₂N₇ — CID 159631057

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

2-[(2S,4S)-4-[8-chloro-6-fluoro-7-(4-fluorophenyl)-4-(2-methylimidazol-1-yl)imidazo[4,5-c]quinolin-1-yl]piperidin-2-yl]acetonitrile (PubChem CID 159631057) has the molecular formula C₂₇H₂₂ClF₂N₇ and a molecular weight of 517.97 g/mol. Its IUPAC name is 2-[(2S,4S)-4-[8-chloro-6-fluoro-7-(4-fluorophenyl)-4-(2-methylimidazol-1-yl)imidazo[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-(2-methylimidazol-1-yl)imidazo[4,5-c]quinolin-1-yl]piperidin-2-yl]acetonitrile
• PubChem CID: 159631057
• Molecular Formula: C₂₇H₂₂ClF₂N₇
• Molecular Weight: 517.97 g/mol
• Exact Mass: 517.16
• IUPAC Name: 2-[(2S,4S)-4-[8-chloro-6-fluoro-7-(4-fluorophenyl)-4-(2-methylimidazol-1-yl)imidazo[4,5-c]quinolin-1-yl]piperidin-2-yl]acetonitrile
• SMILES: Cc1nccn1-c1nc2c(F)c(-c3ccc(F)cc3)c(Cl)cc2c2c1ncn2[C@H]1CCN[C@H](CC#N)C1
• InChI: InChI=1S/C27H22ClF2N7/c1-15-32-10-11-36(15)27-25-26(37(14-34-25)19-7-9-33-18(12-19)6-8-31)20-13-21(28)22(23(30)24(20)35-27)16-2-4-17(29)5-3-16/h2-5,10-11,13-14,18-19,33H,6-7,9,12H2,1H3/t18-,19+/m1/s1
• InChIKey: MPDAQOFQVUHWFZ-MOPGFXCFSA-N
• XLogP: 5.88
• TPSA: 84.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.97
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,4S)-4-[8-chloro-6-fluoro-7-(4-fluorophenyl)-4-(2-methylimidazol-1-yl)imidazo[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-(2-methylimidazol-1-yl)imidazo[4,5-c]quinolin-1-yl]piperidin-2-yl]acetonitrile (CID 159631057) is 2-[(2S,4S)-4-[8-chloro-6-fluoro-7-(4-fluorophenyl)-4-(2-methylimidazol-1-yl)imidazo[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-(2-methylimidazol-1-yl)imidazo[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-(2-methylimidazol-1-yl)imidazo[4,5-c]quinolin-1-yl]piperidin-2-yl]acetonitrile is Cc1nccn1-c1nc2c(F)c(-c3ccc(F)cc3)c(Cl)cc2c2c1ncn2[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-(2-methylimidazol-1-yl)imidazo[4,5-c]quinolin-1-yl]piperidin-2-yl]acetonitrile?

The InChIKey is MPDAQOFQVUHWFZ-MOPGFXCFSA-N. The full InChI is InChI=1S/C27H22ClF2N7/c1-15-32-10-11-36(15)27-25-26(37(14-34-25)19-7-9-33-18(12-19)6-8-31)20-13-21(28)22(23(30)24(20)35-27)16-2-4-17(29)5-3-16/h2-5,10-11,13-14,18-19,33H,6-7,9,12H2,1H3/t18-,19+/m1/s1.

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

2-[(2S,4S)-4-[8-chloro-6-fluoro-7-(4-fluorophenyl)-4-(2-methylimidazol-1-yl)imidazo[4,5-c]quinolin-1-yl]piperidin-2-yl]acetonitrile has a molecular weight of 517.97 g/mol, XLogP of 5.88, 4 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-(4-fluorophenyl)-4-(2-methylimidazol-1-yl)imidazo[4,5-c]quinolin-1-yl]piperidin-2-yl]acetonitrile is sourced from PubChem (CID 159631057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159631057 — identifiers, structure, computed properties (public domain)

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