2-[(2S,4S)-4-[4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-7-(5-fluoroquinolin-8-yl)-8-(trifluoromethyl)imidazo[4,5-c]quinolin-1-yl]-1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-2-yl]acetonitrile

C38H38F5N9O — CID 158685695

About 2-[(2S,4S)-4-[4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-7-(5-fluoroquinolin-8-yl)-8-(trifluoromethyl)imidazo[4,5-c]quinolin-1-yl]-1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-2-yl]acetonitrile

2-[(2S,4S)-4-[4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-7-(5-fluoroquinolin-8-yl)-8-(trifluoromethyl)imidazo[4,5-c]quinolin-1-yl]-1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-2-yl]acetonitrile (PubChem CID 158685695) has the molecular formula C38H38F5N9O and a molecular weight of 731.77 g/mol. Its IUPAC name is 2-[(2S,4S)-4-[4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-7-(5-fluoroquinolin-8-yl)-8-(trifluoromethyl)imidazo[4,5-c]quinolin-1-yl]-1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[(2S,4S)-4-[4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-7-(5-fluoroquinolin-8-yl)-8-(trifluoromethyl)imidazo[4,5-c]quinolin-1-yl]-1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-2-yl]acetonitrile
• PubChem CID: 158685695
• Molecular Formula: C38H38F5N9O
• Molecular Weight: 731.77 g/mol
• Exact Mass: 731.31
• IUPAC Name: 2-[(2S,4S)-4-[4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-7-(5-fluoroquinolin-8-yl)-8-(trifluoromethyl)imidazo[4,5-c]quinolin-1-yl]-1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-2-yl]acetonitrile
• SMILES: CN(C)C/C=C/C(=O)N1CC[C@H](n2cnc3c(N4CC(N(C)C)C4)nc4c(F)c(-c5ccc(F)c6cccnc56)c(C(F)(F)F)cc4c32)C[C@H]1CC#N
• InChI: InChI=1S/C38H38F5N9O/c1-48(2)15-6-8-30(53)51-16-12-23(17-22(51)11-13-44)52-21-46-35-36(52)27-18-28(38(41,42)43)31(26-9-10-29(39)25-7-5-14-45-33(25)26)32(40)34(27)47-37(35)50-19-24(20-50)49(3)4/h5-10,14,18,21-24H,11-12,15-17,19-20H2,1-4H3/b8-6+/t22-,23+/m1/s1
• InChIKey: IFRZXQNBQXSJMP-JJQRMVQZSA-N
• XLogP: 6.41
• TPSA: 97.42 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	731.77
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,4S)-4-[4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-7-(5-fluoroquinolin-8-yl)-8-(trifluoromethyl)imidazo[4,5-c]quinolin-1-yl]-1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-2-yl]acetonitrile?

The IUPAC name of 2-[(2S,4S)-4-[4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-7-(5-fluoroquinolin-8-yl)-8-(trifluoromethyl)imidazo[4,5-c]quinolin-1-yl]-1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-2-yl]acetonitrile (CID 158685695) is 2-[(2S,4S)-4-[4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-7-(5-fluoroquinolin-8-yl)-8-(trifluoromethyl)imidazo[4,5-c]quinolin-1-yl]-1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-2-yl]acetonitrile.

What is the SMILES notation for 2-[(2S,4S)-4-[4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-7-(5-fluoroquinolin-8-yl)-8-(trifluoromethyl)imidazo[4,5-c]quinolin-1-yl]-1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-2-yl]acetonitrile?

The canonical SMILES for 2-[(2S,4S)-4-[4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-7-(5-fluoroquinolin-8-yl)-8-(trifluoromethyl)imidazo[4,5-c]quinolin-1-yl]-1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-2-yl]acetonitrile is CN(C)C/C=C/C(=O)N1CC[C@H](n2cnc3c(N4CC(N(C)C)C4)nc4c(F)c(-c5ccc(F)c6cccnc56)c(C(F)(F)F)cc4c32)C[C@H]1CC#N.

What is the InChIKey of 2-[(2S,4S)-4-[4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-7-(5-fluoroquinolin-8-yl)-8-(trifluoromethyl)imidazo[4,5-c]quinolin-1-yl]-1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-2-yl]acetonitrile?

The InChIKey is IFRZXQNBQXSJMP-JJQRMVQZSA-N. The full InChI is InChI=1S/C38H38F5N9O/c1-48(2)15-6-8-30(53)51-16-12-23(17-22(51)11-13-44)52-21-46-35-36(52)27-18-28(38(41,42)43)31(26-9-10-29(39)25-7-5-14-45-33(25)26)32(40)34(27)47-37(35)50-19-24(20-50)49(3)4/h5-10,14,18,21-24H,11-12,15-17,19-20H2,1-4H3/b8-6+/t22-,23+/m1/s1.

What are the key properties of 2-[(2S,4S)-4-[4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-7-(5-fluoroquinolin-8-yl)-8-(trifluoromethyl)imidazo[4,5-c]quinolin-1-yl]-1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-2-yl]acetonitrile?

2-[(2S,4S)-4-[4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-7-(5-fluoroquinolin-8-yl)-8-(trifluoromethyl)imidazo[4,5-c]quinolin-1-yl]-1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-2-yl]acetonitrile has a molecular weight of 731.77 g/mol, XLogP of 6.41, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S,4S)-4-[4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-7-(5-fluoroquinolin-8-yl)-8-(trifluoromethyl)imidazo[4,5-c]quinolin-1-yl]-1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-2-yl]acetonitrile is sourced from PubChem (CID 158685695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).