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

C27H23ClFN7 — CID 161211450

IUPAC2-[(2S,4S)-4-[8-chloro-6-fluoro-4-(2-methylimidazol-1-yl)-7-phenylimidazo[4,5-c]quinolin-1-yl]piperidin-2-yl]acetonitrile
SMILESCc1nccn1-c1nc2c(F)c(-c3ccccc3)c(Cl)cc2c2c1ncn2[C@H]1CCN[C@H](CC#N)C1
InChIInChI=1S/C27H23ClFN7/c1-16-31-11-12-35(16)27-25-26(36(15-33-25)19-8-10-32-18(13-19)7-9-30)20-14-21(28)22(23(29)24(20)34-27)17-5-3-2-4-6-17/h2-6,11-12,14-15,18-19,32H,7-8,10,13H2,1H3/t18-,19+/m1/s1
InChIKeyUWHCSTIJLCKCQM-MOPGFXCFSA-N
MW499.98 g/mol
LogP5.74
Rot. Bonds4

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

2-[(2S,4S)-4-[8-chloro-6-fluoro-4-(2-methylimidazol-1-yl)-7-phenylimidazo[4,5-c]quinolin-1-yl]piperidin-2-yl]acetonitrile (PubChem CID 161211450) has the molecular formula C27H23ClFN7 and a molecular weight of 499.98 g/mol. Its IUPAC name is 2-[(2S,4S)-4-[8-chloro-6-fluoro-4-(2-methylimidazol-1-yl)-7-phenylimidazo[4,5-c]quinolin-1-yl]piperidin-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[(2S,4S)-4-[8-chloro-6-fluoro-4-(2-methylimidazol-1-yl)-7-phenylimidazo[4,5-c]quinolin-1-yl]piperidin-2-yl]acetonitrile
PubChem CID161211450
Molecular FormulaC27H23ClFN7
Molecular Weight499.98 g/mol
Exact Mass499.17
IUPAC Name2-[(2S,4S)-4-[8-chloro-6-fluoro-4-(2-methylimidazol-1-yl)-7-phenylimidazo[4,5-c]quinolin-1-yl]piperidin-2-yl]acetonitrile
SMILESCc1nccn1-c1nc2c(F)c(-c3ccccc3)c(Cl)cc2c2c1ncn2[C@H]1CCN[C@H](CC#N)C1
InChIInChI=1S/C27H23ClFN7/c1-16-31-11-12-35(16)27-25-26(36(15-33-25)19-8-10-32-18(13-19)7-9-30)20-14-21(28)22(23(29)24(20)34-27)17-5-3-2-4-6-17/h2-6,11-12,14-15,18-19,32H,7-8,10,13H2,1H3/t18-,19+/m1/s1
InChIKeyUWHCSTIJLCKCQM-MOPGFXCFSA-N
XLogP5.74
TPSA84.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.98
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[(2S,4S)-4-[8-chloro-6-fluoro-4-(2-methylimidazol-1-yl)-7-phenylimidazo[4,5-c]quinolin-1-yl]piperidin-2-yl]acetonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,4S)-4-[8-chloro-6-fluoro-4-(2-methylimidazol-1-yl)-7-phenylimidazo[4,5-c]quinolin-1-yl]piperidin-2-yl]acetonitrile?
The IUPAC name of 2-[(2S,4S)-4-[8-chloro-6-fluoro-4-(2-methylimidazol-1-yl)-7-phenylimidazo[4,5-c]quinolin-1-yl]piperidin-2-yl]acetonitrile (CID 161211450) is 2-[(2S,4S)-4-[8-chloro-6-fluoro-4-(2-methylimidazol-1-yl)-7-phenylimidazo[4,5-c]quinolin-1-yl]piperidin-2-yl]acetonitrile.
What is the SMILES notation for 2-[(2S,4S)-4-[8-chloro-6-fluoro-4-(2-methylimidazol-1-yl)-7-phenylimidazo[4,5-c]quinolin-1-yl]piperidin-2-yl]acetonitrile?
The canonical SMILES for 2-[(2S,4S)-4-[8-chloro-6-fluoro-4-(2-methylimidazol-1-yl)-7-phenylimidazo[4,5-c]quinolin-1-yl]piperidin-2-yl]acetonitrile is Cc1nccn1-c1nc2c(F)c(-c3ccccc3)c(Cl)cc2c2c1ncn2[C@H]1CCN[C@H](CC#N)C1.
What is the InChIKey of 2-[(2S,4S)-4-[8-chloro-6-fluoro-4-(2-methylimidazol-1-yl)-7-phenylimidazo[4,5-c]quinolin-1-yl]piperidin-2-yl]acetonitrile?
The InChIKey is UWHCSTIJLCKCQM-MOPGFXCFSA-N. The full InChI is InChI=1S/C27H23ClFN7/c1-16-31-11-12-35(16)27-25-26(36(15-33-25)19-8-10-32-18(13-19)7-9-30)20-14-21(28)22(23(29)24(20)34-27)17-5-3-2-4-6-17/h2-6,11-12,14-15,18-19,32H,7-8,10,13H2,1H3/t18-,19+/m1/s1.
What are the key properties of 2-[(2S,4S)-4-[8-chloro-6-fluoro-4-(2-methylimidazol-1-yl)-7-phenylimidazo[4,5-c]quinolin-1-yl]piperidin-2-yl]acetonitrile?
2-[(2S,4S)-4-[8-chloro-6-fluoro-4-(2-methylimidazol-1-yl)-7-phenylimidazo[4,5-c]quinolin-1-yl]piperidin-2-yl]acetonitrile has a molecular weight of 499.98 g/mol, XLogP of 5.74, 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-4-(2-methylimidazol-1-yl)-7-phenylimidazo[4,5-c]quinolin-1-yl]piperidin-2-yl]acetonitrile is sourced from PubChem (CID 161211450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).