4-[[6-[3-[[1-[(3,4-difluorophenyl)methyl]-2,3-dimethyl-5-oxopyrazole-4-carbonyl]amino]prop-1-enyl]quinazolin-2-yl]amino]benzoic acid

C31H26F2N6O4 — CID 75083541

About 4-[[6-[3-[[1-[(3,4-difluorophenyl)methyl]-2,3-dimethyl-5-oxopyrazole-4-carbonyl]amino]prop-1-enyl]quinazolin-2-yl]amino]benzoic acid

4-[[6-[3-[[1-[(3,4-difluorophenyl)methyl]-2,3-dimethyl-5-oxopyrazole-4-carbonyl]amino]prop-1-enyl]quinazolin-2-yl]amino]benzoic acid (PubChem CID 75083541) has the molecular formula C31H26F2N6O4 and a molecular weight of 584.58 g/mol. Its IUPAC name is 4-[[6-[3-[[1-[(3,4-difluorophenyl)methyl]-2,3-dimethyl-5-oxopyrazole-4-carbonyl]amino]prop-1-enyl]quinazolin-2-yl]amino]benzoic acid.

Molecular Properties

• Compound Name: 4-[[6-[3-[[1-[(3,4-difluorophenyl)methyl]-2,3-dimethyl-5-oxopyrazole-4-carbonyl]amino]prop-1-enyl]quinazolin-2-yl]amino]benzoic acid
• PubChem CID: 75083541
• Molecular Formula: C31H26F2N6O4
• Molecular Weight: 584.58 g/mol
• Exact Mass: 584.20
• IUPAC Name: 4-[[6-[3-[[1-[(3,4-difluorophenyl)methyl]-2,3-dimethyl-5-oxopyrazole-4-carbonyl]amino]prop-1-enyl]quinazolin-2-yl]amino]benzoic acid
• SMILES: Cc1c(C(=O)NCC=Cc2ccc3nc(Nc4ccc(C(=O)O)cc4)ncc3c2)c(=O)n(Cc2ccc(F)c(F)c2)n1C
• InChI: InChI=1S/C31H26F2N6O4/c1-18-27(29(41)39(38(18)2)17-20-5-11-24(32)25(33)15-20)28(40)34-13-3-4-19-6-12-26-22(14-19)16-35-31(37-26)36-23-9-7-21(8-10-23)30(42)43/h3-12,14-16H,13,17H2,1-2H3,(H,34,40)(H,42,43)(H,35,36,37)
• InChIKey: DJAMRLDXYSHETA-UHFFFAOYSA-N
• XLogP: 4.65
• TPSA: 131.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.58
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[[6-[3-[[1-[(3,4-difluorophenyl)methyl]-2,3-dimethyl-5-oxopyrazole-4-carbonyl]amino]prop-1-enyl]quinazolin-2-yl]amino]benzoic acid?

The IUPAC name of 4-[[6-[3-[[1-[(3,4-difluorophenyl)methyl]-2,3-dimethyl-5-oxopyrazole-4-carbonyl]amino]prop-1-enyl]quinazolin-2-yl]amino]benzoic acid (CID 75083541) is 4-[[6-[3-[[1-[(3,4-difluorophenyl)methyl]-2,3-dimethyl-5-oxopyrazole-4-carbonyl]amino]prop-1-enyl]quinazolin-2-yl]amino]benzoic acid.

What is the SMILES notation for 4-[[6-[3-[[1-[(3,4-difluorophenyl)methyl]-2,3-dimethyl-5-oxopyrazole-4-carbonyl]amino]prop-1-enyl]quinazolin-2-yl]amino]benzoic acid?

The canonical SMILES for 4-[[6-[3-[[1-[(3,4-difluorophenyl)methyl]-2,3-dimethyl-5-oxopyrazole-4-carbonyl]amino]prop-1-enyl]quinazolin-2-yl]amino]benzoic acid is Cc1c(C(=O)NCC=Cc2ccc3nc(Nc4ccc(C(=O)O)cc4)ncc3c2)c(=O)n(Cc2ccc(F)c(F)c2)n1C.

What is the InChIKey of 4-[[6-[3-[[1-[(3,4-difluorophenyl)methyl]-2,3-dimethyl-5-oxopyrazole-4-carbonyl]amino]prop-1-enyl]quinazolin-2-yl]amino]benzoic acid?

The InChIKey is DJAMRLDXYSHETA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26F2N6O4/c1-18-27(29(41)39(38(18)2)17-20-5-11-24(32)25(33)15-20)28(40)34-13-3-4-19-6-12-26-22(14-19)16-35-31(37-26)36-23-9-7-21(8-10-23)30(42)43/h3-12,14-16H,13,17H2,1-2H3,(H,34,40)(H,42,43)(H,35,36,37).

What are the key properties of 4-[[6-[3-[[1-[(3,4-difluorophenyl)methyl]-2,3-dimethyl-5-oxopyrazole-4-carbonyl]amino]prop-1-enyl]quinazolin-2-yl]amino]benzoic acid?

4-[[6-[3-[[1-[(3,4-difluorophenyl)methyl]-2,3-dimethyl-5-oxopyrazole-4-carbonyl]amino]prop-1-enyl]quinazolin-2-yl]amino]benzoic acid has a molecular weight of 584.58 g/mol, XLogP of 4.65, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[6-[3-[[1-[(3,4-difluorophenyl)methyl]-2,3-dimethyl-5-oxopyrazole-4-carbonyl]amino]prop-1-enyl]quinazolin-2-yl]amino]benzoic acid is sourced from PubChem (CID 75083541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).