N-[[2-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)-2-pyridinyl]amino]-4-pyridinyl]methylidene-methyl-oxo-λ6-sulfanyl]-2,3-dimethylhexanamide

C27H32F2N4O3S — CID 123687326

About N-[[2-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)-2-pyridinyl]amino]-4-pyridinyl]methylidene-methyl-oxo-λ6-sulfanyl]-2,3-dimethylhexanamide

N-[[2-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)-2-pyridinyl]amino]-4-pyridinyl]methylidene-methyl-oxo-λ6-sulfanyl]-2,3-dimethylhexanamide (PubChem CID 123687326) has the molecular formula C27H32F2N4O3S and a molecular weight of 530.64 g/mol. Its IUPAC name is N-[[2-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)-2-pyridinyl]amino]-4-pyridinyl]methylidene-methyl-oxo-λ6-sulfanyl]-2,3-dimethylhexanamide.

Molecular Properties

• Compound Name: N-[[2-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)-2-pyridinyl]amino]-4-pyridinyl]methylidene-methyl-oxo-λ6-sulfanyl]-2,3-dimethylhexanamide
• PubChem CID: 123687326
• Molecular Formula: C27H32F2N4O3S
• Molecular Weight: 530.64 g/mol
• Exact Mass: 530.22
• IUPAC Name: N-[[2-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)-2-pyridinyl]amino]-4-pyridinyl]methylidene-methyl-oxo-λ6-sulfanyl]-2,3-dimethylhexanamide
• SMILES: CCCC(C)C(C)C(=O)NS(C)(=O)=Cc1ccnc(Nc2cc(-c3ccc(F)cc3OC)c(F)cn2)c1
• InChI: InChI=1S/C27H32F2N4O3S/c1-6-7-17(2)18(3)27(34)33-37(5,35)16-19-10-11-30-25(12-19)32-26-14-22(23(29)15-31-26)21-9-8-20(28)13-24(21)36-4/h8-18H,6-7H2,1-5H3,(H,30,31,32)(H,33,34,35)
• InChIKey: UZNZQTCQPLSJCN-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 93.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.64
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[2-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)-2-pyridinyl]amino]-4-pyridinyl]methylidene-methyl-oxo-λ6-sulfanyl]-2,3-dimethylhexanamide?

The IUPAC name of N-[[2-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)-2-pyridinyl]amino]-4-pyridinyl]methylidene-methyl-oxo-λ6-sulfanyl]-2,3-dimethylhexanamide (CID 123687326) is N-[[2-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)-2-pyridinyl]amino]-4-pyridinyl]methylidene-methyl-oxo-λ6-sulfanyl]-2,3-dimethylhexanamide.

What is the SMILES notation for N-[[2-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)-2-pyridinyl]amino]-4-pyridinyl]methylidene-methyl-oxo-λ6-sulfanyl]-2,3-dimethylhexanamide?

The canonical SMILES for N-[[2-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)-2-pyridinyl]amino]-4-pyridinyl]methylidene-methyl-oxo-λ6-sulfanyl]-2,3-dimethylhexanamide is CCCC(C)C(C)C(=O)NS(C)(=O)=Cc1ccnc(Nc2cc(-c3ccc(F)cc3OC)c(F)cn2)c1.

What is the InChIKey of N-[[2-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)-2-pyridinyl]amino]-4-pyridinyl]methylidene-methyl-oxo-λ6-sulfanyl]-2,3-dimethylhexanamide?

The InChIKey is UZNZQTCQPLSJCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32F2N4O3S/c1-6-7-17(2)18(3)27(34)33-37(5,35)16-19-10-11-30-25(12-19)32-26-14-22(23(29)15-31-26)21-9-8-20(28)13-24(21)36-4/h8-18H,6-7H2,1-5H3,(H,30,31,32)(H,33,34,35).

What are the key properties of N-[[2-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)-2-pyridinyl]amino]-4-pyridinyl]methylidene-methyl-oxo-λ6-sulfanyl]-2,3-dimethylhexanamide?

N-[[2-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)-2-pyridinyl]amino]-4-pyridinyl]methylidene-methyl-oxo-λ6-sulfanyl]-2,3-dimethylhexanamide has a molecular weight of 530.64 g/mol, XLogP of 5.34, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)-2-pyridinyl]amino]-4-pyridinyl]methylidene-methyl-oxo-λ6-sulfanyl]-2,3-dimethylhexanamide is sourced from PubChem (CID 123687326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).