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

C25H19F3N4O3S — CID 171501289

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

N-[(2-amino-3-fluoroquinolin-7-yl)methyl]-N-(4,4-difluoro-1,1-dioxo-2,3-dihydrothiochromen-8-yl)pyridine-3-carboxamide (PubChem CID 171501289) has the molecular formula C25H19F3N4O3S and a molecular weight of 512.51 g/mol. Its IUPAC name is N-[(2-amino-3-fluoroquinolin-7-yl)methyl]-N-(4,4-difluoro-1,1-dioxo-2,3-dihydrothiochromen-8-yl)pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[(2-amino-3-fluoroquinolin-7-yl)methyl]-N-(4,4-difluoro-1,1-dioxo-2,3-dihydrothiochromen-8-yl)pyridine-3-carboxamide
• PubChem CID: 171501289
• Molecular Formula: C25H19F3N4O3S
• Molecular Weight: 512.51 g/mol
• Exact Mass: 512.11
• IUPAC Name: N-[(2-amino-3-fluoroquinolin-7-yl)methyl]-N-(4,4-difluoro-1,1-dioxo-2,3-dihydrothiochromen-8-yl)pyridine-3-carboxamide
• SMILES: Nc1nc2cc(CN(C(=O)c3cccnc3)c3cccc4c3S(=O)(=O)CCC4(F)F)ccc2cc1F
• InChI: InChI=1S/C25H19F3N4O3S/c26-19-12-16-7-6-15(11-20(16)31-23(19)29)14-32(24(33)17-3-2-9-30-13-17)21-5-1-4-18-22(21)36(34,35)10-8-25(18,27)28/h1-7,9,11-13H,8,10,14H2,(H2,29,31)
• InChIKey: KTDZOKLLNFUZOC-UHFFFAOYSA-N
• XLogP: 4.47
• TPSA: 106.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.51
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[(2-amino-3-fluoroquinolin-7-yl)methyl]-N-(4,4-difluoro-1,1-dioxo-2,3-dihydrothiochromen-8-yl)pyridine-3-carboxamide (CID 171501289) is N-[(2-amino-3-fluoroquinolin-7-yl)methyl]-N-(4,4-difluoro-1,1-dioxo-2,3-dihydrothiochromen-8-yl)pyridine-3-carboxamide.

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

The canonical SMILES for N-[(2-amino-3-fluoroquinolin-7-yl)methyl]-N-(4,4-difluoro-1,1-dioxo-2,3-dihydrothiochromen-8-yl)pyridine-3-carboxamide is Nc1nc2cc(CN(C(=O)c3cccnc3)c3cccc4c3S(=O)(=O)CCC4(F)F)ccc2cc1F.

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

The InChIKey is KTDZOKLLNFUZOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F3N4O3S/c26-19-12-16-7-6-15(11-20(16)31-23(19)29)14-32(24(33)17-3-2-9-30-13-17)21-5-1-4-18-22(21)36(34,35)10-8-25(18,27)28/h1-7,9,11-13H,8,10,14H2,(H2,29,31).

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

N-[(2-amino-3-fluoroquinolin-7-yl)methyl]-N-(4,4-difluoro-1,1-dioxo-2,3-dihydrothiochromen-8-yl)pyridine-3-carboxamide has a molecular weight of 512.51 g/mol, XLogP of 4.47, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2-amino-3-fluoroquinolin-7-yl)methyl]-N-(4,4-difluoro-1,1-dioxo-2,3-dihydrothiochromen-8-yl)pyridine-3-carboxamide is sourced from PubChem (CID 171501289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).