2-chloro-N-[[4,4-difluoro-1-(5-methylthiophen-2-yl)cyclohexyl]methyl]-5-(3,5-dioxo-1,2,4-triazin-2-yl)pyridine-3-carboxamide

C21H20ClF2N5O3S — CID 87240293

About 2-chloro-N-[[4,4-difluoro-1-(5-methylthiophen-2-yl)cyclohexyl]methyl]-5-(3,5-dioxo-1,2,4-triazin-2-yl)pyridine-3-carboxamide

2-chloro-N-[[4,4-difluoro-1-(5-methylthiophen-2-yl)cyclohexyl]methyl]-5-(3,5-dioxo-1,2,4-triazin-2-yl)pyridine-3-carboxamide (PubChem CID 87240293) has the molecular formula C21H20ClF2N5O3S and a molecular weight of 495.94 g/mol. Its IUPAC name is 2-chloro-N-[[4,4-difluoro-1-(5-methylthiophen-2-yl)cyclohexyl]methyl]-5-(3,5-dioxo-1,2,4-triazin-2-yl)pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 2-chloro-N-[[4,4-difluoro-1-(5-methylthiophen-2-yl)cyclohexyl]methyl]-5-(3,5-dioxo-1,2,4-triazin-2-yl)pyridine-3-carboxamide
• PubChem CID: 87240293
• Molecular Formula: C21H20ClF2N5O3S
• Molecular Weight: 495.94 g/mol
• Exact Mass: 495.09
• IUPAC Name: 2-chloro-N-[[4,4-difluoro-1-(5-methylthiophen-2-yl)cyclohexyl]methyl]-5-(3,5-dioxo-1,2,4-triazin-2-yl)pyridine-3-carboxamide
• SMILES: Cc1ccc(C2(CNC(=O)c3cc(-n4ncc(=O)[nH]c4=O)cnc3Cl)CCC(F)(F)CC2)s1
• InChI: InChI=1S/C21H20ClF2N5O3S/c1-12-2-3-15(33-12)20(4-6-21(23,24)7-5-20)11-26-18(31)14-8-13(9-25-17(14)22)29-19(32)28-16(30)10-27-29/h2-3,8-10H,4-7,11H2,1H3,(H,26,31)(H,28,30,32)
• InChIKey: HFXPXEBWRIPTKY-UHFFFAOYSA-N
• XLogP: 3.22
• TPSA: 109.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.94
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[[4,4-difluoro-1-(5-methylthiophen-2-yl)cyclohexyl]methyl]-5-(3,5-dioxo-1,2,4-triazin-2-yl)pyridine-3-carboxamide?

The IUPAC name of 2-chloro-N-[[4,4-difluoro-1-(5-methylthiophen-2-yl)cyclohexyl]methyl]-5-(3,5-dioxo-1,2,4-triazin-2-yl)pyridine-3-carboxamide (CID 87240293) is 2-chloro-N-[[4,4-difluoro-1-(5-methylthiophen-2-yl)cyclohexyl]methyl]-5-(3,5-dioxo-1,2,4-triazin-2-yl)pyridine-3-carboxamide.

What is the SMILES notation for 2-chloro-N-[[4,4-difluoro-1-(5-methylthiophen-2-yl)cyclohexyl]methyl]-5-(3,5-dioxo-1,2,4-triazin-2-yl)pyridine-3-carboxamide?

The canonical SMILES for 2-chloro-N-[[4,4-difluoro-1-(5-methylthiophen-2-yl)cyclohexyl]methyl]-5-(3,5-dioxo-1,2,4-triazin-2-yl)pyridine-3-carboxamide is Cc1ccc(C2(CNC(=O)c3cc(-n4ncc(=O)[nH]c4=O)cnc3Cl)CCC(F)(F)CC2)s1.

What is the InChIKey of 2-chloro-N-[[4,4-difluoro-1-(5-methylthiophen-2-yl)cyclohexyl]methyl]-5-(3,5-dioxo-1,2,4-triazin-2-yl)pyridine-3-carboxamide?

The InChIKey is HFXPXEBWRIPTKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClF2N5O3S/c1-12-2-3-15(33-12)20(4-6-21(23,24)7-5-20)11-26-18(31)14-8-13(9-25-17(14)22)29-19(32)28-16(30)10-27-29/h2-3,8-10H,4-7,11H2,1H3,(H,26,31)(H,28,30,32).

What are the key properties of 2-chloro-N-[[4,4-difluoro-1-(5-methylthiophen-2-yl)cyclohexyl]methyl]-5-(3,5-dioxo-1,2,4-triazin-2-yl)pyridine-3-carboxamide?

2-chloro-N-[[4,4-difluoro-1-(5-methylthiophen-2-yl)cyclohexyl]methyl]-5-(3,5-dioxo-1,2,4-triazin-2-yl)pyridine-3-carboxamide has a molecular weight of 495.94 g/mol, XLogP of 3.22, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[[4,4-difluoro-1-(5-methylthiophen-2-yl)cyclohexyl]methyl]-5-(3,5-dioxo-1,2,4-triazin-2-yl)pyridine-3-carboxamide is sourced from PubChem (CID 87240293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).