2,6-difluorobenzoyl chloride;2,6-difluoro-N-[5-(1-methyl-3-thiophen-2-ylpyrazol-5-yl)-2-pyridinyl]benzamide;5-(1-methyl-3-thiophen-2-ylpyrazol-5-yl)pyridin-2-amine

C40H29ClF4N8O2S2 — CID 159159544

About 2,6-difluorobenzoyl chloride;2,6-difluoro-N-[5-(1-methyl-3-thiophen-2-ylpyrazol-5-yl)-2-pyridinyl]benzamide;5-(1-methyl-3-thiophen-2-ylpyrazol-5-yl)pyridin-2-amine

2,6-difluorobenzoyl chloride;2,6-difluoro-N-[5-(1-methyl-3-thiophen-2-ylpyrazol-5-yl)-2-pyridinyl]benzamide;5-(1-methyl-3-thiophen-2-ylpyrazol-5-yl)pyridin-2-amine (PubChem CID 159159544) has the molecular formula C40H29ClF4N8O2S2 and a molecular weight of 829.31 g/mol. Its IUPAC name is 2,6-difluorobenzoyl chloride;2,6-difluoro-N-[5-(1-methyl-3-thiophen-2-ylpyrazol-5-yl)-2-pyridinyl]benzamide;5-(1-methyl-3-thiophen-2-ylpyrazol-5-yl)pyridin-2-amine.

Molecular Properties

• Compound Name: 2,6-difluorobenzoyl chloride;2,6-difluoro-N-[5-(1-methyl-3-thiophen-2-ylpyrazol-5-yl)-2-pyridinyl]benzamide;5-(1-methyl-3-thiophen-2-ylpyrazol-5-yl)pyridin-2-amine
• PubChem CID: 159159544
• Molecular Formula: C40H29ClF4N8O2S2
• Molecular Weight: 829.31 g/mol
• Exact Mass: 828.15
• IUPAC Name: 2,6-difluorobenzoyl chloride;2,6-difluoro-N-[5-(1-methyl-3-thiophen-2-ylpyrazol-5-yl)-2-pyridinyl]benzamide;5-(1-methyl-3-thiophen-2-ylpyrazol-5-yl)pyridin-2-amine
• SMILES: Cn1nc(-c2cccs2)cc1-c1ccc(N)nc1.Cn1nc(-c2cccs2)cc1-c1ccc(NC(=O)c2c(F)cccc2F)nc1.O=C(Cl)c1c(F)cccc1F
• InChI: InChI=1S/C20H14F2N4OS.C13H12N4S.C7H3ClF2O/c1-26-16(10-15(25-26)17-6-3-9-28-17)12-7-8-18(23-11-12)24-20(27)19-13(21)4-2-5-14(19)22;1-17-11(9-4-5-13(14)15-8-9)7-10(16-17)12-3-2-6-18-12;8-7(11)6-4(9)2-1-3-5(6)10/h2-11H,1H3,(H,23,24,27);2-8H,1H3,(H2,14,15);1-3H
• InChIKey: KKHYFQJIAVLSME-UHFFFAOYSA-N
• XLogP: 9.88
• TPSA: 133.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	829.31
LogP ≤ 5	9.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,6-difluorobenzoyl chloride;2,6-difluoro-N-[5-(1-methyl-3-thiophen-2-ylpyrazol-5-yl)-2-pyridinyl]benzamide;5-(1-methyl-3-thiophen-2-ylpyrazol-5-yl)pyridin-2-amine?

The IUPAC name of 2,6-difluorobenzoyl chloride;2,6-difluoro-N-[5-(1-methyl-3-thiophen-2-ylpyrazol-5-yl)-2-pyridinyl]benzamide;5-(1-methyl-3-thiophen-2-ylpyrazol-5-yl)pyridin-2-amine (CID 159159544) is 2,6-difluorobenzoyl chloride;2,6-difluoro-N-[5-(1-methyl-3-thiophen-2-ylpyrazol-5-yl)-2-pyridinyl]benzamide;5-(1-methyl-3-thiophen-2-ylpyrazol-5-yl)pyridin-2-amine.

What is the SMILES notation for 2,6-difluorobenzoyl chloride;2,6-difluoro-N-[5-(1-methyl-3-thiophen-2-ylpyrazol-5-yl)-2-pyridinyl]benzamide;5-(1-methyl-3-thiophen-2-ylpyrazol-5-yl)pyridin-2-amine?

The canonical SMILES for 2,6-difluorobenzoyl chloride;2,6-difluoro-N-[5-(1-methyl-3-thiophen-2-ylpyrazol-5-yl)-2-pyridinyl]benzamide;5-(1-methyl-3-thiophen-2-ylpyrazol-5-yl)pyridin-2-amine is Cn1nc(-c2cccs2)cc1-c1ccc(N)nc1.Cn1nc(-c2cccs2)cc1-c1ccc(NC(=O)c2c(F)cccc2F)nc1.O=C(Cl)c1c(F)cccc1F.

What is the InChIKey of 2,6-difluorobenzoyl chloride;2,6-difluoro-N-[5-(1-methyl-3-thiophen-2-ylpyrazol-5-yl)-2-pyridinyl]benzamide;5-(1-methyl-3-thiophen-2-ylpyrazol-5-yl)pyridin-2-amine?

The InChIKey is KKHYFQJIAVLSME-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F2N4OS.C13H12N4S.C7H3ClF2O/c1-26-16(10-15(25-26)17-6-3-9-28-17)12-7-8-18(23-11-12)24-20(27)19-13(21)4-2-5-14(19)22;1-17-11(9-4-5-13(14)15-8-9)7-10(16-17)12-3-2-6-18-12;8-7(11)6-4(9)2-1-3-5(6)10/h2-11H,1H3,(H,23,24,27);2-8H,1H3,(H2,14,15);1-3H.

What are the key properties of 2,6-difluorobenzoyl chloride;2,6-difluoro-N-[5-(1-methyl-3-thiophen-2-ylpyrazol-5-yl)-2-pyridinyl]benzamide;5-(1-methyl-3-thiophen-2-ylpyrazol-5-yl)pyridin-2-amine?

2,6-difluorobenzoyl chloride;2,6-difluoro-N-[5-(1-methyl-3-thiophen-2-ylpyrazol-5-yl)-2-pyridinyl]benzamide;5-(1-methyl-3-thiophen-2-ylpyrazol-5-yl)pyridin-2-amine has a molecular weight of 829.31 g/mol, XLogP of 9.88, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2,6-difluorobenzoyl chloride;2,6-difluoro-N-[5-(1-methyl-3-thiophen-2-ylpyrazol-5-yl)-2-pyridinyl]benzamide;5-(1-methyl-3-thiophen-2-ylpyrazol-5-yl)pyridin-2-amine is sourced from PubChem (CID 159159544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).