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

C32H28F2N6O4 — CID 75083611

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

methyl 4-[[6-[3-[[1-[(3,4-difluorophenyl)methyl]-2,3-dimethyl-5-oxopyrazole-4-carbonyl]amino]prop-1-enyl]quinazolin-2-yl]amino]benzoate (PubChem CID 75083611) has the molecular formula C32H28F2N6O4 and a molecular weight of 598.61 g/mol. Its IUPAC name is methyl 4-[[6-[3-[[1-[(3,4-difluorophenyl)methyl]-2,3-dimethyl-5-oxopyrazole-4-carbonyl]amino]prop-1-enyl]quinazolin-2-yl]amino]benzoate.

Molecular Properties

• Compound Name: methyl 4-[[6-[3-[[1-[(3,4-difluorophenyl)methyl]-2,3-dimethyl-5-oxopyrazole-4-carbonyl]amino]prop-1-enyl]quinazolin-2-yl]amino]benzoate
• PubChem CID: 75083611
• Molecular Formula: C32H28F2N6O4
• Molecular Weight: 598.61 g/mol
• Exact Mass: 598.21
• IUPAC Name: methyl 4-[[6-[3-[[1-[(3,4-difluorophenyl)methyl]-2,3-dimethyl-5-oxopyrazole-4-carbonyl]amino]prop-1-enyl]quinazolin-2-yl]amino]benzoate
• SMILES: COC(=O)c1ccc(Nc2ncc3cc(C=CCNC(=O)c4c(C)n(C)n(Cc5ccc(F)c(F)c5)c4=O)ccc3n2)cc1
• InChI: InChI=1S/C32H28F2N6O4/c1-19-28(30(42)40(39(19)2)18-21-6-12-25(33)26(34)16-21)29(41)35-14-4-5-20-7-13-27-23(15-20)17-36-32(38-27)37-24-10-8-22(9-11-24)31(43)44-3/h4-13,15-17H,14,18H2,1-3H3,(H,35,41)(H,36,37,38)
• InChIKey: JBCRNAAUGJJYAC-UHFFFAOYSA-N
• XLogP: 4.74
• TPSA: 120.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	598.61
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of methyl 4-[[6-[3-[[1-[(3,4-difluorophenyl)methyl]-2,3-dimethyl-5-oxopyrazole-4-carbonyl]amino]prop-1-enyl]quinazolin-2-yl]amino]benzoate (CID 75083611) is methyl 4-[[6-[3-[[1-[(3,4-difluorophenyl)methyl]-2,3-dimethyl-5-oxopyrazole-4-carbonyl]amino]prop-1-enyl]quinazolin-2-yl]amino]benzoate.

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

The canonical SMILES for methyl 4-[[6-[3-[[1-[(3,4-difluorophenyl)methyl]-2,3-dimethyl-5-oxopyrazole-4-carbonyl]amino]prop-1-enyl]quinazolin-2-yl]amino]benzoate is COC(=O)c1ccc(Nc2ncc3cc(C=CCNC(=O)c4c(C)n(C)n(Cc5ccc(F)c(F)c5)c4=O)ccc3n2)cc1.

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

The InChIKey is JBCRNAAUGJJYAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28F2N6O4/c1-19-28(30(42)40(39(19)2)18-21-6-12-25(33)26(34)16-21)29(41)35-14-4-5-20-7-13-27-23(15-20)17-36-32(38-27)37-24-10-8-22(9-11-24)31(43)44-3/h4-13,15-17H,14,18H2,1-3H3,(H,35,41)(H,36,37,38).

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

methyl 4-[[6-[3-[[1-[(3,4-difluorophenyl)methyl]-2,3-dimethyl-5-oxopyrazole-4-carbonyl]amino]prop-1-enyl]quinazolin-2-yl]amino]benzoate has a molecular weight of 598.61 g/mol, XLogP of 4.74, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[6-[3-[[1-[(3,4-difluorophenyl)methyl]-2,3-dimethyl-5-oxopyrazole-4-carbonyl]amino]prop-1-enyl]quinazolin-2-yl]amino]benzoate is sourced from PubChem (CID 75083611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).