4-[[6-[5-[1-[(3,4-difluorophenyl)methyl]-2,3-dimethyl-5-oxopyrazol-4-yl]-5-oxopent-1-ynyl]quinazolin-2-yl]methyl]benzonitrile

C33H25F2N5O2 — CID 58567487

About 4-[[6-[5-[1-[(3,4-difluorophenyl)methyl]-2,3-dimethyl-5-oxopyrazol-4-yl]-5-oxopent-1-ynyl]quinazolin-2-yl]methyl]benzonitrile

4-[[6-[5-[1-[(3,4-difluorophenyl)methyl]-2,3-dimethyl-5-oxopyrazol-4-yl]-5-oxopent-1-ynyl]quinazolin-2-yl]methyl]benzonitrile (PubChem CID 58567487) has the molecular formula C33H25F2N5O2 and a molecular weight of 561.59 g/mol. Its IUPAC name is 4-[[6-[5-[1-[(3,4-difluorophenyl)methyl]-2,3-dimethyl-5-oxopyrazol-4-yl]-5-oxopent-1-ynyl]quinazolin-2-yl]methyl]benzonitrile.

Molecular Properties

• Compound Name: 4-[[6-[5-[1-[(3,4-difluorophenyl)methyl]-2,3-dimethyl-5-oxopyrazol-4-yl]-5-oxopent-1-ynyl]quinazolin-2-yl]methyl]benzonitrile
• PubChem CID: 58567487
• Molecular Formula: C33H25F2N5O2
• Molecular Weight: 561.59 g/mol
• Exact Mass: 561.20
• IUPAC Name: 4-[[6-[5-[1-[(3,4-difluorophenyl)methyl]-2,3-dimethyl-5-oxopyrazol-4-yl]-5-oxopent-1-ynyl]quinazolin-2-yl]methyl]benzonitrile
• SMILES: Cc1c(C(=O)CCC#Cc2ccc3nc(Cc4ccc(C#N)cc4)ncc3c2)c(=O)n(Cc2ccc(F)c(F)c2)n1C
• InChI: InChI=1S/C33H25F2N5O2/c1-21-32(33(42)40(39(21)2)20-25-11-13-27(34)28(35)16-25)30(41)6-4-3-5-22-12-14-29-26(15-22)19-37-31(38-29)17-23-7-9-24(18-36)10-8-23/h7-16,19H,4,6,17,20H2,1-2H3
• InChIKey: HDGWDKGFQDWBPW-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 93.57 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.59
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[6-[5-[1-[(3,4-difluorophenyl)methyl]-2,3-dimethyl-5-oxopyrazol-4-yl]-5-oxopent-1-ynyl]quinazolin-2-yl]methyl]benzonitrile?

The IUPAC name of 4-[[6-[5-[1-[(3,4-difluorophenyl)methyl]-2,3-dimethyl-5-oxopyrazol-4-yl]-5-oxopent-1-ynyl]quinazolin-2-yl]methyl]benzonitrile (CID 58567487) is 4-[[6-[5-[1-[(3,4-difluorophenyl)methyl]-2,3-dimethyl-5-oxopyrazol-4-yl]-5-oxopent-1-ynyl]quinazolin-2-yl]methyl]benzonitrile.

What is the SMILES notation for 4-[[6-[5-[1-[(3,4-difluorophenyl)methyl]-2,3-dimethyl-5-oxopyrazol-4-yl]-5-oxopent-1-ynyl]quinazolin-2-yl]methyl]benzonitrile?

The canonical SMILES for 4-[[6-[5-[1-[(3,4-difluorophenyl)methyl]-2,3-dimethyl-5-oxopyrazol-4-yl]-5-oxopent-1-ynyl]quinazolin-2-yl]methyl]benzonitrile is Cc1c(C(=O)CCC#Cc2ccc3nc(Cc4ccc(C#N)cc4)ncc3c2)c(=O)n(Cc2ccc(F)c(F)c2)n1C.

What is the InChIKey of 4-[[6-[5-[1-[(3,4-difluorophenyl)methyl]-2,3-dimethyl-5-oxopyrazol-4-yl]-5-oxopent-1-ynyl]quinazolin-2-yl]methyl]benzonitrile?

The InChIKey is HDGWDKGFQDWBPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H25F2N5O2/c1-21-32(33(42)40(39(21)2)20-25-11-13-27(34)28(35)16-25)30(41)6-4-3-5-22-12-14-29-26(15-22)19-37-31(38-29)17-23-7-9-24(18-36)10-8-23/h7-16,19H,4,6,17,20H2,1-2H3.

What are the key properties of 4-[[6-[5-[1-[(3,4-difluorophenyl)methyl]-2,3-dimethyl-5-oxopyrazol-4-yl]-5-oxopent-1-ynyl]quinazolin-2-yl]methyl]benzonitrile?

4-[[6-[5-[1-[(3,4-difluorophenyl)methyl]-2,3-dimethyl-5-oxopyrazol-4-yl]-5-oxopent-1-ynyl]quinazolin-2-yl]methyl]benzonitrile has a molecular weight of 561.59 g/mol, XLogP of 5.24, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[6-[5-[1-[(3,4-difluorophenyl)methyl]-2,3-dimethyl-5-oxopyrazol-4-yl]-5-oxopent-1-ynyl]quinazolin-2-yl]methyl]benzonitrile is sourced from PubChem (CID 58567487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).