4-[6-(1,3-difluoropropan-2-yloxy)-7-fluoro-3-[(1-methyl-3-thiophen-2-ylpyrazol-5-yl)methyl]-2,4-dioxoquinazolin-1-yl]piperidine-1-carbaldehyde

C26H26F3N5O4S — CID 59587036

About 4-[6-(1,3-difluoropropan-2-yloxy)-7-fluoro-3-[(1-methyl-3-thiophen-2-ylpyrazol-5-yl)methyl]-2,4-dioxoquinazolin-1-yl]piperidine-1-carbaldehyde

4-[6-(1,3-difluoropropan-2-yloxy)-7-fluoro-3-[(1-methyl-3-thiophen-2-ylpyrazol-5-yl)methyl]-2,4-dioxoquinazolin-1-yl]piperidine-1-carbaldehyde (PubChem CID 59587036) has the molecular formula C26H26F3N5O4S and a molecular weight of 561.59 g/mol. Its IUPAC name is 4-[6-(1,3-difluoropropan-2-yloxy)-7-fluoro-3-[(1-methyl-3-thiophen-2-ylpyrazol-5-yl)methyl]-2,4-dioxoquinazolin-1-yl]piperidine-1-carbaldehyde.

Molecular Properties

• Compound Name: 4-[6-(1,3-difluoropropan-2-yloxy)-7-fluoro-3-[(1-methyl-3-thiophen-2-ylpyrazol-5-yl)methyl]-2,4-dioxoquinazolin-1-yl]piperidine-1-carbaldehyde
• PubChem CID: 59587036
• Molecular Formula: C26H26F3N5O4S
• Molecular Weight: 561.59 g/mol
• Exact Mass: 561.17
• IUPAC Name: 4-[6-(1,3-difluoropropan-2-yloxy)-7-fluoro-3-[(1-methyl-3-thiophen-2-ylpyrazol-5-yl)methyl]-2,4-dioxoquinazolin-1-yl]piperidine-1-carbaldehyde
• SMILES: Cn1nc(-c2cccs2)cc1Cn1c(=O)c2cc(OC(CF)CF)c(F)cc2n(C2CCN(C=O)CC2)c1=O
• InChI: InChI=1S/C26H26F3N5O4S/c1-31-17(9-21(30-31)24-3-2-8-39-24)14-33-25(36)19-10-23(38-18(12-27)13-28)20(29)11-22(19)34(26(33)37)16-4-6-32(15-35)7-5-16/h2-3,8-11,15-16,18H,4-7,12-14H2,1H3
• InChIKey: KCDHNHOMFDPZAO-UHFFFAOYSA-N
• XLogP: 3.29
• TPSA: 91.36 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.59
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[6-(1,3-difluoropropan-2-yloxy)-7-fluoro-3-[(1-methyl-3-thiophen-2-ylpyrazol-5-yl)methyl]-2,4-dioxoquinazolin-1-yl]piperidine-1-carbaldehyde?

The IUPAC name of 4-[6-(1,3-difluoropropan-2-yloxy)-7-fluoro-3-[(1-methyl-3-thiophen-2-ylpyrazol-5-yl)methyl]-2,4-dioxoquinazolin-1-yl]piperidine-1-carbaldehyde (CID 59587036) is 4-[6-(1,3-difluoropropan-2-yloxy)-7-fluoro-3-[(1-methyl-3-thiophen-2-ylpyrazol-5-yl)methyl]-2,4-dioxoquinazolin-1-yl]piperidine-1-carbaldehyde.

What is the SMILES notation for 4-[6-(1,3-difluoropropan-2-yloxy)-7-fluoro-3-[(1-methyl-3-thiophen-2-ylpyrazol-5-yl)methyl]-2,4-dioxoquinazolin-1-yl]piperidine-1-carbaldehyde?

The canonical SMILES for 4-[6-(1,3-difluoropropan-2-yloxy)-7-fluoro-3-[(1-methyl-3-thiophen-2-ylpyrazol-5-yl)methyl]-2,4-dioxoquinazolin-1-yl]piperidine-1-carbaldehyde is Cn1nc(-c2cccs2)cc1Cn1c(=O)c2cc(OC(CF)CF)c(F)cc2n(C2CCN(C=O)CC2)c1=O.

What is the InChIKey of 4-[6-(1,3-difluoropropan-2-yloxy)-7-fluoro-3-[(1-methyl-3-thiophen-2-ylpyrazol-5-yl)methyl]-2,4-dioxoquinazolin-1-yl]piperidine-1-carbaldehyde?

The InChIKey is KCDHNHOMFDPZAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F3N5O4S/c1-31-17(9-21(30-31)24-3-2-8-39-24)14-33-25(36)19-10-23(38-18(12-27)13-28)20(29)11-22(19)34(26(33)37)16-4-6-32(15-35)7-5-16/h2-3,8-11,15-16,18H,4-7,12-14H2,1H3.

What are the key properties of 4-[6-(1,3-difluoropropan-2-yloxy)-7-fluoro-3-[(1-methyl-3-thiophen-2-ylpyrazol-5-yl)methyl]-2,4-dioxoquinazolin-1-yl]piperidine-1-carbaldehyde?

4-[6-(1,3-difluoropropan-2-yloxy)-7-fluoro-3-[(1-methyl-3-thiophen-2-ylpyrazol-5-yl)methyl]-2,4-dioxoquinazolin-1-yl]piperidine-1-carbaldehyde has a molecular weight of 561.59 g/mol, XLogP of 3.29, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-(1,3-difluoropropan-2-yloxy)-7-fluoro-3-[(1-methyl-3-thiophen-2-ylpyrazol-5-yl)methyl]-2,4-dioxoquinazolin-1-yl]piperidine-1-carbaldehyde is sourced from PubChem (CID 59587036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).