(2R)-2-[5-fluoro-2-[[5-fluoro-7-[(1-methylidenethietan-1-ylidene)amino]quinazolin-4-yl]methyl]phenoxy]-N-(2,2,2-trifluoroethyl)propanamide

C24H23F5N4O2S — CID 161157318

About (2R)-2-[5-fluoro-2-[[5-fluoro-7-[(1-methylidenethietan-1-ylidene)amino]quinazolin-4-yl]methyl]phenoxy]-N-(2,2,2-trifluoroethyl)propanamide

(2R)-2-[5-fluoro-2-[[5-fluoro-7-[(1-methylidenethietan-1-ylidene)amino]quinazolin-4-yl]methyl]phenoxy]-N-(2,2,2-trifluoroethyl)propanamide (PubChem CID 161157318) has the molecular formula C24H23F5N4O2S and a molecular weight of 526.53 g/mol. Its IUPAC name is (2R)-2-[5-fluoro-2-[[5-fluoro-7-[(1-methylidenethietan-1-ylidene)amino]quinazolin-4-yl]methyl]phenoxy]-N-(2,2,2-trifluoroethyl)propanamide.

Molecular Properties

• Compound Name: (2R)-2-[5-fluoro-2-[[5-fluoro-7-[(1-methylidenethietan-1-ylidene)amino]quinazolin-4-yl]methyl]phenoxy]-N-(2,2,2-trifluoroethyl)propanamide
• PubChem CID: 161157318
• Molecular Formula: C24H23F5N4O2S
• Molecular Weight: 526.53 g/mol
• Exact Mass: 526.15
• IUPAC Name: (2R)-2-[5-fluoro-2-[[5-fluoro-7-[(1-methylidenethietan-1-ylidene)amino]quinazolin-4-yl]methyl]phenoxy]-N-(2,2,2-trifluoroethyl)propanamide
• SMILES: C=S1(=Nc2cc(F)c3c(Cc4ccc(F)cc4O[C@H](C)C(=O)NCC(F)(F)F)ncnc3c2)CCC1
• InChI: InChI=1S/C24H23F5N4O2S/c1-14(23(34)30-12-24(27,28)29)35-21-9-16(25)5-4-15(21)8-19-22-18(26)10-17(11-20(22)32-13-31-19)33-36(2)6-3-7-36/h4-5,9-11,13-14H,2-3,6-8,12H2,1H3,(H,30,34)/t14-/m1/s1
• InChIKey: MHNFHHZWRKLQFC-CQSZACIVSA-N
• XLogP: 4.75
• TPSA: 76.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.53
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[5-fluoro-2-[[5-fluoro-7-[(1-methylidenethietan-1-ylidene)amino]quinazolin-4-yl]methyl]phenoxy]-N-(2,2,2-trifluoroethyl)propanamide?

The IUPAC name of (2R)-2-[5-fluoro-2-[[5-fluoro-7-[(1-methylidenethietan-1-ylidene)amino]quinazolin-4-yl]methyl]phenoxy]-N-(2,2,2-trifluoroethyl)propanamide (CID 161157318) is (2R)-2-[5-fluoro-2-[[5-fluoro-7-[(1-methylidenethietan-1-ylidene)amino]quinazolin-4-yl]methyl]phenoxy]-N-(2,2,2-trifluoroethyl)propanamide.

What is the SMILES notation for (2R)-2-[5-fluoro-2-[[5-fluoro-7-[(1-methylidenethietan-1-ylidene)amino]quinazolin-4-yl]methyl]phenoxy]-N-(2,2,2-trifluoroethyl)propanamide?

The canonical SMILES for (2R)-2-[5-fluoro-2-[[5-fluoro-7-[(1-methylidenethietan-1-ylidene)amino]quinazolin-4-yl]methyl]phenoxy]-N-(2,2,2-trifluoroethyl)propanamide is C=S1(=Nc2cc(F)c3c(Cc4ccc(F)cc4O[C@H](C)C(=O)NCC(F)(F)F)ncnc3c2)CCC1.

What is the InChIKey of (2R)-2-[5-fluoro-2-[[5-fluoro-7-[(1-methylidenethietan-1-ylidene)amino]quinazolin-4-yl]methyl]phenoxy]-N-(2,2,2-trifluoroethyl)propanamide?

The InChIKey is MHNFHHZWRKLQFC-CQSZACIVSA-N. The full InChI is InChI=1S/C24H23F5N4O2S/c1-14(23(34)30-12-24(27,28)29)35-21-9-16(25)5-4-15(21)8-19-22-18(26)10-17(11-20(22)32-13-31-19)33-36(2)6-3-7-36/h4-5,9-11,13-14H,2-3,6-8,12H2,1H3,(H,30,34)/t14-/m1/s1.

What are the key properties of (2R)-2-[5-fluoro-2-[[5-fluoro-7-[(1-methylidenethietan-1-ylidene)amino]quinazolin-4-yl]methyl]phenoxy]-N-(2,2,2-trifluoroethyl)propanamide?

(2R)-2-[5-fluoro-2-[[5-fluoro-7-[(1-methylidenethietan-1-ylidene)amino]quinazolin-4-yl]methyl]phenoxy]-N-(2,2,2-trifluoroethyl)propanamide has a molecular weight of 526.53 g/mol, XLogP of 4.75, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[5-fluoro-2-[[5-fluoro-7-[(1-methylidenethietan-1-ylidene)amino]quinazolin-4-yl]methyl]phenoxy]-N-(2,2,2-trifluoroethyl)propanamide is sourced from PubChem (CID 161157318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).