2-[(2,6-difluoro-4-morpholin-4-ylbenzoyl)amino]-3-[3-[(6-fluoroquinazolin-4-yl)methyl]phenyl]propanoic acid;fluoroform

C30H26F6N4O4 — CID 177029800

About 2-[(2,6-difluoro-4-morpholin-4-ylbenzoyl)amino]-3-[3-[(6-fluoroquinazolin-4-yl)methyl]phenyl]propanoic acid;fluoroform

2-[(2,6-difluoro-4-morpholin-4-ylbenzoyl)amino]-3-[3-[(6-fluoroquinazolin-4-yl)methyl]phenyl]propanoic acid;fluoroform (PubChem CID 177029800) has the molecular formula C30H26F6N4O4 and a molecular weight of 620.55 g/mol. Its IUPAC name is 2-[(2,6-difluoro-4-morpholin-4-ylbenzoyl)amino]-3-[3-[(6-fluoroquinazolin-4-yl)methyl]phenyl]propanoic acid;fluoroform.

Molecular Properties

• Compound Name: 2-[(2,6-difluoro-4-morpholin-4-ylbenzoyl)amino]-3-[3-[(6-fluoroquinazolin-4-yl)methyl]phenyl]propanoic acid;fluoroform
• PubChem CID: 177029800
• Molecular Formula: C30H26F6N4O4
• Molecular Weight: 620.55 g/mol
• Exact Mass: 620.19
• IUPAC Name: 2-[(2,6-difluoro-4-morpholin-4-ylbenzoyl)amino]-3-[3-[(6-fluoroquinazolin-4-yl)methyl]phenyl]propanoic acid;fluoroform
• SMILES: FC(F)F.O=C(NC(Cc1cccc(Cc2ncnc3ccc(F)cc23)c1)C(=O)O)c1c(F)cc(N2CCOCC2)cc1F
• InChI: InChI=1S/C29H25F3N4O4.CHF3/c30-19-4-5-24-21(13-19)25(34-16-33-24)11-17-2-1-3-18(10-17)12-26(29(38)39)35-28(37)27-22(31)14-20(15-23(27)32)36-6-8-40-9-7-36;2-1(3)4/h1-5,10,13-16,26H,6-9,11-12H2,(H,35,37)(H,38,39);1H
• InChIKey: YBCJFVKPROYFBS-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 104.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.55
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[(2,6-difluoro-4-morpholin-4-ylbenzoyl)amino]-3-[3-[(6-fluoroquinazolin-4-yl)methyl]phenyl]propanoic acid;fluoroform?

The IUPAC name of 2-[(2,6-difluoro-4-morpholin-4-ylbenzoyl)amino]-3-[3-[(6-fluoroquinazolin-4-yl)methyl]phenyl]propanoic acid;fluoroform (CID 177029800) is 2-[(2,6-difluoro-4-morpholin-4-ylbenzoyl)amino]-3-[3-[(6-fluoroquinazolin-4-yl)methyl]phenyl]propanoic acid;fluoroform.

What is the SMILES notation for 2-[(2,6-difluoro-4-morpholin-4-ylbenzoyl)amino]-3-[3-[(6-fluoroquinazolin-4-yl)methyl]phenyl]propanoic acid;fluoroform?

The canonical SMILES for 2-[(2,6-difluoro-4-morpholin-4-ylbenzoyl)amino]-3-[3-[(6-fluoroquinazolin-4-yl)methyl]phenyl]propanoic acid;fluoroform is FC(F)F.O=C(NC(Cc1cccc(Cc2ncnc3ccc(F)cc23)c1)C(=O)O)c1c(F)cc(N2CCOCC2)cc1F.

What is the InChIKey of 2-[(2,6-difluoro-4-morpholin-4-ylbenzoyl)amino]-3-[3-[(6-fluoroquinazolin-4-yl)methyl]phenyl]propanoic acid;fluoroform?

The InChIKey is YBCJFVKPROYFBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25F3N4O4.CHF3/c30-19-4-5-24-21(13-19)25(34-16-33-24)11-17-2-1-3-18(10-17)12-26(29(38)39)35-28(37)27-22(31)14-20(15-23(27)32)36-6-8-40-9-7-36;2-1(3)4/h1-5,10,13-16,26H,6-9,11-12H2,(H,35,37)(H,38,39);1H.

What are the key properties of 2-[(2,6-difluoro-4-morpholin-4-ylbenzoyl)amino]-3-[3-[(6-fluoroquinazolin-4-yl)methyl]phenyl]propanoic acid;fluoroform?

2-[(2,6-difluoro-4-morpholin-4-ylbenzoyl)amino]-3-[3-[(6-fluoroquinazolin-4-yl)methyl]phenyl]propanoic acid;fluoroform has a molecular weight of 620.55 g/mol, XLogP of 5.08, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2,6-difluoro-4-morpholin-4-ylbenzoyl)amino]-3-[3-[(6-fluoroquinazolin-4-yl)methyl]phenyl]propanoic acid;fluoroform is sourced from PubChem (CID 177029800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).