N-[(2-chloro-3-fluoroquinolin-7-yl)methyl]-N-(4,4-difluoro-1,1-dioxo-2,3-dihydrothiochromen-8-yl)-5-methylpyrazine-2-carboxamide

C25H18ClF3N4O3S — CID 171502191

About N-[(2-chloro-3-fluoroquinolin-7-yl)methyl]-N-(4,4-difluoro-1,1-dioxo-2,3-dihydrothiochromen-8-yl)-5-methylpyrazine-2-carboxamide

N-[(2-chloro-3-fluoroquinolin-7-yl)methyl]-N-(4,4-difluoro-1,1-dioxo-2,3-dihydrothiochromen-8-yl)-5-methylpyrazine-2-carboxamide (PubChem CID 171502191) has the molecular formula C25H18ClF3N4O3S and a molecular weight of 546.96 g/mol. Its IUPAC name is N-[(2-chloro-3-fluoroquinolin-7-yl)methyl]-N-(4,4-difluoro-1,1-dioxo-2,3-dihydrothiochromen-8-yl)-5-methylpyrazine-2-carboxamide.

Molecular Properties

• Compound Name: N-[(2-chloro-3-fluoroquinolin-7-yl)methyl]-N-(4,4-difluoro-1,1-dioxo-2,3-dihydrothiochromen-8-yl)-5-methylpyrazine-2-carboxamide
• PubChem CID: 171502191
• Molecular Formula: C25H18ClF3N4O3S
• Molecular Weight: 546.96 g/mol
• Exact Mass: 546.07
• IUPAC Name: N-[(2-chloro-3-fluoroquinolin-7-yl)methyl]-N-(4,4-difluoro-1,1-dioxo-2,3-dihydrothiochromen-8-yl)-5-methylpyrazine-2-carboxamide
• SMILES: Cc1cnc(C(=O)N(Cc2ccc3cc(F)c(Cl)nc3c2)c2cccc3c2S(=O)(=O)CCC3(F)F)cn1
• InChI: InChI=1S/C25H18ClF3N4O3S/c1-14-11-31-20(12-30-14)24(34)33(13-15-5-6-16-10-18(27)23(26)32-19(16)9-15)21-4-2-3-17-22(21)37(35,36)8-7-25(17,28)29/h2-6,9-12H,7-8,13H2,1H3
• InChIKey: OTOTUFXCVWFSMS-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 93.12 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.96
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-3-fluoroquinolin-7-yl)methyl]-N-(4,4-difluoro-1,1-dioxo-2,3-dihydrothiochromen-8-yl)-5-methylpyrazine-2-carboxamide?

The IUPAC name of N-[(2-chloro-3-fluoroquinolin-7-yl)methyl]-N-(4,4-difluoro-1,1-dioxo-2,3-dihydrothiochromen-8-yl)-5-methylpyrazine-2-carboxamide (CID 171502191) is N-[(2-chloro-3-fluoroquinolin-7-yl)methyl]-N-(4,4-difluoro-1,1-dioxo-2,3-dihydrothiochromen-8-yl)-5-methylpyrazine-2-carboxamide.

What is the SMILES notation for N-[(2-chloro-3-fluoroquinolin-7-yl)methyl]-N-(4,4-difluoro-1,1-dioxo-2,3-dihydrothiochromen-8-yl)-5-methylpyrazine-2-carboxamide?

The canonical SMILES for N-[(2-chloro-3-fluoroquinolin-7-yl)methyl]-N-(4,4-difluoro-1,1-dioxo-2,3-dihydrothiochromen-8-yl)-5-methylpyrazine-2-carboxamide is Cc1cnc(C(=O)N(Cc2ccc3cc(F)c(Cl)nc3c2)c2cccc3c2S(=O)(=O)CCC3(F)F)cn1.

What is the InChIKey of N-[(2-chloro-3-fluoroquinolin-7-yl)methyl]-N-(4,4-difluoro-1,1-dioxo-2,3-dihydrothiochromen-8-yl)-5-methylpyrazine-2-carboxamide?

The InChIKey is OTOTUFXCVWFSMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18ClF3N4O3S/c1-14-11-31-20(12-30-14)24(34)33(13-15-5-6-16-10-18(27)23(26)32-19(16)9-15)21-4-2-3-17-22(21)37(35,36)8-7-25(17,28)29/h2-6,9-12H,7-8,13H2,1H3.

What are the key properties of N-[(2-chloro-3-fluoroquinolin-7-yl)methyl]-N-(4,4-difluoro-1,1-dioxo-2,3-dihydrothiochromen-8-yl)-5-methylpyrazine-2-carboxamide?

N-[(2-chloro-3-fluoroquinolin-7-yl)methyl]-N-(4,4-difluoro-1,1-dioxo-2,3-dihydrothiochromen-8-yl)-5-methylpyrazine-2-carboxamide has a molecular weight of 546.96 g/mol, XLogP of 5.24, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2-chloro-3-fluoroquinolin-7-yl)methyl]-N-(4,4-difluoro-1,1-dioxo-2,3-dihydrothiochromen-8-yl)-5-methylpyrazine-2-carboxamide is sourced from PubChem (CID 171502191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).