2-[(3R,4S)-3-fluoro-4-[7-fluoro-8-(2-methoxy-4-pyrimidin-2-yloxyphenyl)-2-methylimidazo[4,5-c]quinolin-1-yl]piperidin-1-yl]acetonitrile

C29H25F2N7O2 — CID 122238742

About 2-[(3R,4S)-3-fluoro-4-[7-fluoro-8-(2-methoxy-4-pyrimidin-2-yloxyphenyl)-2-methylimidazo[4,5-c]quinolin-1-yl]piperidin-1-yl]acetonitrile

2-[(3R,4S)-3-fluoro-4-[7-fluoro-8-(2-methoxy-4-pyrimidin-2-yloxyphenyl)-2-methylimidazo[4,5-c]quinolin-1-yl]piperidin-1-yl]acetonitrile (PubChem CID 122238742) has the molecular formula C29H25F2N7O2 and a molecular weight of 541.56 g/mol. Its IUPAC name is 2-[(3R,4S)-3-fluoro-4-[7-fluoro-8-(2-methoxy-4-pyrimidin-2-yloxyphenyl)-2-methylimidazo[4,5-c]quinolin-1-yl]piperidin-1-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[(3R,4S)-3-fluoro-4-[7-fluoro-8-(2-methoxy-4-pyrimidin-2-yloxyphenyl)-2-methylimidazo[4,5-c]quinolin-1-yl]piperidin-1-yl]acetonitrile
• PubChem CID: 122238742
• Molecular Formula: C29H25F2N7O2
• Molecular Weight: 541.56 g/mol
• Exact Mass: 541.20
• IUPAC Name: 2-[(3R,4S)-3-fluoro-4-[7-fluoro-8-(2-methoxy-4-pyrimidin-2-yloxyphenyl)-2-methylimidazo[4,5-c]quinolin-1-yl]piperidin-1-yl]acetonitrile
• SMILES: COc1cc(Oc2ncccn2)ccc1-c1cc2c(cc1F)ncc1nc(C)n([C@H]3CCN(CC#N)C[C@H]3F)c12
• InChI: InChI=1S/C29H25F2N7O2/c1-17-36-25-15-35-24-14-22(30)20(19-5-4-18(12-27(19)39-2)40-29-33-8-3-9-34-29)13-21(24)28(25)38(17)26-6-10-37(11-7-32)16-23(26)31/h3-5,8-9,12-15,23,26H,6,10-11,16H2,1-2H3/t23-,26+/m1/s1
• InChIKey: GTKJOUZHAZVXFH-BVAGGSTKSA-N
• XLogP: 5.40
• TPSA: 101.98 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.56
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4S)-3-fluoro-4-[7-fluoro-8-(2-methoxy-4-pyrimidin-2-yloxyphenyl)-2-methylimidazo[4,5-c]quinolin-1-yl]piperidin-1-yl]acetonitrile?

The IUPAC name of 2-[(3R,4S)-3-fluoro-4-[7-fluoro-8-(2-methoxy-4-pyrimidin-2-yloxyphenyl)-2-methylimidazo[4,5-c]quinolin-1-yl]piperidin-1-yl]acetonitrile (CID 122238742) is 2-[(3R,4S)-3-fluoro-4-[7-fluoro-8-(2-methoxy-4-pyrimidin-2-yloxyphenyl)-2-methylimidazo[4,5-c]quinolin-1-yl]piperidin-1-yl]acetonitrile.

What is the SMILES notation for 2-[(3R,4S)-3-fluoro-4-[7-fluoro-8-(2-methoxy-4-pyrimidin-2-yloxyphenyl)-2-methylimidazo[4,5-c]quinolin-1-yl]piperidin-1-yl]acetonitrile?

The canonical SMILES for 2-[(3R,4S)-3-fluoro-4-[7-fluoro-8-(2-methoxy-4-pyrimidin-2-yloxyphenyl)-2-methylimidazo[4,5-c]quinolin-1-yl]piperidin-1-yl]acetonitrile is COc1cc(Oc2ncccn2)ccc1-c1cc2c(cc1F)ncc1nc(C)n([C@H]3CCN(CC#N)C[C@H]3F)c12.

What is the InChIKey of 2-[(3R,4S)-3-fluoro-4-[7-fluoro-8-(2-methoxy-4-pyrimidin-2-yloxyphenyl)-2-methylimidazo[4,5-c]quinolin-1-yl]piperidin-1-yl]acetonitrile?

The InChIKey is GTKJOUZHAZVXFH-BVAGGSTKSA-N. The full InChI is InChI=1S/C29H25F2N7O2/c1-17-36-25-15-35-24-14-22(30)20(19-5-4-18(12-27(19)39-2)40-29-33-8-3-9-34-29)13-21(24)28(25)38(17)26-6-10-37(11-7-32)16-23(26)31/h3-5,8-9,12-15,23,26H,6,10-11,16H2,1-2H3/t23-,26+/m1/s1.

What are the key properties of 2-[(3R,4S)-3-fluoro-4-[7-fluoro-8-(2-methoxy-4-pyrimidin-2-yloxyphenyl)-2-methylimidazo[4,5-c]quinolin-1-yl]piperidin-1-yl]acetonitrile?

2-[(3R,4S)-3-fluoro-4-[7-fluoro-8-(2-methoxy-4-pyrimidin-2-yloxyphenyl)-2-methylimidazo[4,5-c]quinolin-1-yl]piperidin-1-yl]acetonitrile has a molecular weight of 541.56 g/mol, XLogP of 5.40, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R,4S)-3-fluoro-4-[7-fluoro-8-(2-methoxy-4-pyrimidin-2-yloxyphenyl)-2-methylimidazo[4,5-c]quinolin-1-yl]piperidin-1-yl]acetonitrile is sourced from PubChem (CID 122238742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).