butanal;3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)-N-methylpyrazol-4-amine;formic acid;2-[1-(methoxymethyl)pyrazol-4-yl]-1,3-thiazole-4-carbaldehyde

C31H41F2N7O6S — CID 155782838

About butanal;3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)-N-methylpyrazol-4-amine;formic acid;2-[1-(methoxymethyl)pyrazol-4-yl]-1,3-thiazole-4-carbaldehyde

butanal;3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)-N-methylpyrazol-4-amine;formic acid;2-[1-(methoxymethyl)pyrazol-4-yl]-1,3-thiazole-4-carbaldehyde (PubChem CID 155782838) has the molecular formula C31H41F2N7O6S and a molecular weight of 677.78 g/mol. Its IUPAC name is butanal;3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)-N-methylpyrazol-4-amine;formic acid;2-[1-(methoxymethyl)pyrazol-4-yl]-1,3-thiazole-4-carbaldehyde.

Molecular Properties

• Compound Name: butanal;3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)-N-methylpyrazol-4-amine;formic acid;2-[1-(methoxymethyl)pyrazol-4-yl]-1,3-thiazole-4-carbaldehyde
• PubChem CID: 155782838
• Molecular Formula: C31H41F2N7O6S
• Molecular Weight: 677.78 g/mol
• Exact Mass: 677.28
• IUPAC Name: butanal;3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)-N-methylpyrazol-4-amine;formic acid;2-[1-(methoxymethyl)pyrazol-4-yl]-1,3-thiazole-4-carbaldehyde
• SMILES: CCCC=O.CCOC1CCC(n2cc(NC)c(-c3nc(F)ccc3F)n2)CC1.COCn1cc(-c2nc(C=O)cs2)cn1.O=CO
• InChI: InChI=1S/C17H22F2N4O.C9H9N3O2S.C4H8O.CH2O2/c1-3-24-12-6-4-11(5-7-12)23-10-14(20-2)17(22-23)16-13(18)8-9-15(19)21-16;1-14-6-12-3-7(2-10-12)9-11-8(4-13)5-15-9;1-2-3-4-5;2-1-3/h8-12,20H,3-7H2,1-2H3;2-5H,6H2,1H3;4H,2-3H2,1H3;1H,(H,2,3)
• InChIKey: QUUOAIUDZUNBHG-UHFFFAOYSA-N
• XLogP: 5.89
• TPSA: 163.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	677.78
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of butanal;3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)-N-methylpyrazol-4-amine;formic acid;2-[1-(methoxymethyl)pyrazol-4-yl]-1,3-thiazole-4-carbaldehyde?

The IUPAC name of butanal;3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)-N-methylpyrazol-4-amine;formic acid;2-[1-(methoxymethyl)pyrazol-4-yl]-1,3-thiazole-4-carbaldehyde (CID 155782838) is butanal;3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)-N-methylpyrazol-4-amine;formic acid;2-[1-(methoxymethyl)pyrazol-4-yl]-1,3-thiazole-4-carbaldehyde.

What is the SMILES notation for butanal;3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)-N-methylpyrazol-4-amine;formic acid;2-[1-(methoxymethyl)pyrazol-4-yl]-1,3-thiazole-4-carbaldehyde?

The canonical SMILES for butanal;3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)-N-methylpyrazol-4-amine;formic acid;2-[1-(methoxymethyl)pyrazol-4-yl]-1,3-thiazole-4-carbaldehyde is CCCC=O.CCOC1CCC(n2cc(NC)c(-c3nc(F)ccc3F)n2)CC1.COCn1cc(-c2nc(C=O)cs2)cn1.O=CO.

What is the InChIKey of butanal;3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)-N-methylpyrazol-4-amine;formic acid;2-[1-(methoxymethyl)pyrazol-4-yl]-1,3-thiazole-4-carbaldehyde?

The InChIKey is QUUOAIUDZUNBHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F2N4O.C9H9N3O2S.C4H8O.CH2O2/c1-3-24-12-6-4-11(5-7-12)23-10-14(20-2)17(22-23)16-13(18)8-9-15(19)21-16;1-14-6-12-3-7(2-10-12)9-11-8(4-13)5-15-9;1-2-3-4-5;2-1-3/h8-12,20H,3-7H2,1-2H3;2-5H,6H2,1H3;4H,2-3H2,1H3;1H,(H,2,3).

What are the key properties of butanal;3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)-N-methylpyrazol-4-amine;formic acid;2-[1-(methoxymethyl)pyrazol-4-yl]-1,3-thiazole-4-carbaldehyde?

butanal;3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)-N-methylpyrazol-4-amine;formic acid;2-[1-(methoxymethyl)pyrazol-4-yl]-1,3-thiazole-4-carbaldehyde has a molecular weight of 677.78 g/mol, XLogP of 5.89, 11 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for butanal;3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)-N-methylpyrazol-4-amine;formic acid;2-[1-(methoxymethyl)pyrazol-4-yl]-1,3-thiazole-4-carbaldehyde is sourced from PubChem (CID 155782838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).