4-[3-[[1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]methyl]-6-(1,3-difluoropropan-2-yloxy)-7-fluoro-2,4-dioxoquinazolin-1-yl]piperidine-1-carbaldehyde

C28H26Cl2F3N5O4 — CID 59587204

About 4-[3-[[1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]methyl]-6-(1,3-difluoropropan-2-yloxy)-7-fluoro-2,4-dioxoquinazolin-1-yl]piperidine-1-carbaldehyde

4-[3-[[1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]methyl]-6-(1,3-difluoropropan-2-yloxy)-7-fluoro-2,4-dioxoquinazolin-1-yl]piperidine-1-carbaldehyde (PubChem CID 59587204) has the molecular formula C28H26Cl2F3N5O4 and a molecular weight of 624.45 g/mol. Its IUPAC name is 4-[3-[[1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]methyl]-6-(1,3-difluoropropan-2-yloxy)-7-fluoro-2,4-dioxoquinazolin-1-yl]piperidine-1-carbaldehyde.

Molecular Properties

• Compound Name: 4-[3-[[1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]methyl]-6-(1,3-difluoropropan-2-yloxy)-7-fluoro-2,4-dioxoquinazolin-1-yl]piperidine-1-carbaldehyde
• PubChem CID: 59587204
• Molecular Formula: C28H26Cl2F3N5O4
• Molecular Weight: 624.45 g/mol
• Exact Mass: 623.13
• IUPAC Name: 4-[3-[[1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]methyl]-6-(1,3-difluoropropan-2-yloxy)-7-fluoro-2,4-dioxoquinazolin-1-yl]piperidine-1-carbaldehyde
• SMILES: O=CN1CCC(n2c(=O)n(Cc3ccn(Cc4ccc(Cl)c(Cl)c4)n3)c(=O)c3cc(OC(CF)CF)c(F)cc32)CC1
• InChI: InChI=1S/C28H26Cl2F3N5O4/c29-22-2-1-17(9-23(22)30)14-36-8-3-18(34-36)15-37-27(40)21-10-26(42-20(12-31)13-32)24(33)11-25(21)38(28(37)41)19-4-6-35(16-39)7-5-19/h1-3,8-11,16,19-20H,4-7,12-15H2
• InChIKey: ZXJNPXXUCIRJSF-UHFFFAOYSA-N
• XLogP: 4.38
• TPSA: 91.36 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	624.45
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]methyl]-6-(1,3-difluoropropan-2-yloxy)-7-fluoro-2,4-dioxoquinazolin-1-yl]piperidine-1-carbaldehyde?

The IUPAC name of 4-[3-[[1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]methyl]-6-(1,3-difluoropropan-2-yloxy)-7-fluoro-2,4-dioxoquinazolin-1-yl]piperidine-1-carbaldehyde (CID 59587204) is 4-[3-[[1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]methyl]-6-(1,3-difluoropropan-2-yloxy)-7-fluoro-2,4-dioxoquinazolin-1-yl]piperidine-1-carbaldehyde.

What is the SMILES notation for 4-[3-[[1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]methyl]-6-(1,3-difluoropropan-2-yloxy)-7-fluoro-2,4-dioxoquinazolin-1-yl]piperidine-1-carbaldehyde?

The canonical SMILES for 4-[3-[[1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]methyl]-6-(1,3-difluoropropan-2-yloxy)-7-fluoro-2,4-dioxoquinazolin-1-yl]piperidine-1-carbaldehyde is O=CN1CCC(n2c(=O)n(Cc3ccn(Cc4ccc(Cl)c(Cl)c4)n3)c(=O)c3cc(OC(CF)CF)c(F)cc32)CC1.

What is the InChIKey of 4-[3-[[1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]methyl]-6-(1,3-difluoropropan-2-yloxy)-7-fluoro-2,4-dioxoquinazolin-1-yl]piperidine-1-carbaldehyde?

The InChIKey is ZXJNPXXUCIRJSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26Cl2F3N5O4/c29-22-2-1-17(9-23(22)30)14-36-8-3-18(34-36)15-37-27(40)21-10-26(42-20(12-31)13-32)24(33)11-25(21)38(28(37)41)19-4-6-35(16-39)7-5-19/h1-3,8-11,16,19-20H,4-7,12-15H2.

What are the key properties of 4-[3-[[1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]methyl]-6-(1,3-difluoropropan-2-yloxy)-7-fluoro-2,4-dioxoquinazolin-1-yl]piperidine-1-carbaldehyde?

4-[3-[[1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]methyl]-6-(1,3-difluoropropan-2-yloxy)-7-fluoro-2,4-dioxoquinazolin-1-yl]piperidine-1-carbaldehyde has a molecular weight of 624.45 g/mol, XLogP of 4.38, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[[1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]methyl]-6-(1,3-difluoropropan-2-yloxy)-7-fluoro-2,4-dioxoquinazolin-1-yl]piperidine-1-carbaldehyde is sourced from PubChem (CID 59587204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).