N-[(1S)-2,2-difluoro-1-[4-[[7-[(1R)-2-fluoro-1-methoxyethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]amino]phenyl]ethyl]-N-methyl-1,1-dioxothiane-4-carboxamide;hafnium

C25H28F3HfN4O4S2- — CID 169218640

About N-[(1S)-2,2-difluoro-1-[4-[[7-[(1R)-2-fluoro-1-methoxyethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]amino]phenyl]ethyl]-N-methyl-1,1-dioxothiane-4-carboxamide;hafnium

N-[(1S)-2,2-difluoro-1-[4-[[7-[(1R)-2-fluoro-1-methoxyethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]amino]phenyl]ethyl]-N-methyl-1,1-dioxothiane-4-carboxamide;hafnium (PubChem CID 169218640) has the molecular formula C25H28F3HfN4O4S2- and a molecular weight of 748.14 g/mol. Its IUPAC name is N-[(1S)-2,2-difluoro-1-[4-[[7-[(1R)-2-fluoro-1-methoxyethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]amino]phenyl]ethyl]-N-methyl-1,1-dioxothiane-4-carboxamide;hafnium.

Molecular Properties

• Compound Name: N-[(1S)-2,2-difluoro-1-[4-[[7-[(1R)-2-fluoro-1-methoxyethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]amino]phenyl]ethyl]-N-methyl-1,1-dioxothiane-4-carboxamide;hafnium
• PubChem CID: 169218640
• Molecular Formula: C25H28F3HfN4O4S2-
• Molecular Weight: 748.14 g/mol
• Exact Mass: 749.10
• IUPAC Name: N-[(1S)-2,2-difluoro-1-[4-[[7-[(1R)-2-fluoro-1-methoxyethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]amino]phenyl]ethyl]-N-methyl-1,1-dioxothiane-4-carboxamide;hafnium
• SMILES: CO[C@@H]([CH-]F)c1c(Nc2ccc([C@@H](C(F)F)N(C)C(=O)C3CCS(=O)(=O)CC3)cc2)cnc2sc(C)nc12.[Hf]
• InChI: InChI=1S/C25H28F3N4O4S2.Hf/c1-14-30-21-20(19(12-26)36-3)18(13-29-24(21)37-14)31-17-6-4-15(5-7-17)22(23(27)28)32(2)25(33)16-8-10-38(34,35)11-9-16;/h4-7,12-13,16,19,22-23,31H,8-11H2,1-3H3;/q-1;/t19-,22-;/m0./s1
• InChIKey: IQEYIGRNQHXDLS-CQERKEQDSA-N
• XLogP: 5.15
• TPSA: 101.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	748.14
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2,2-difluoro-1-[4-[[7-[(1R)-2-fluoro-1-methoxyethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]amino]phenyl]ethyl]-N-methyl-1,1-dioxothiane-4-carboxamide;hafnium?

The IUPAC name of N-[(1S)-2,2-difluoro-1-[4-[[7-[(1R)-2-fluoro-1-methoxyethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]amino]phenyl]ethyl]-N-methyl-1,1-dioxothiane-4-carboxamide;hafnium (CID 169218640) is N-[(1S)-2,2-difluoro-1-[4-[[7-[(1R)-2-fluoro-1-methoxyethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]amino]phenyl]ethyl]-N-methyl-1,1-dioxothiane-4-carboxamide;hafnium.

What is the SMILES notation for N-[(1S)-2,2-difluoro-1-[4-[[7-[(1R)-2-fluoro-1-methoxyethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]amino]phenyl]ethyl]-N-methyl-1,1-dioxothiane-4-carboxamide;hafnium?

The canonical SMILES for N-[(1S)-2,2-difluoro-1-[4-[[7-[(1R)-2-fluoro-1-methoxyethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]amino]phenyl]ethyl]-N-methyl-1,1-dioxothiane-4-carboxamide;hafnium is CO[C@@H]([CH-]F)c1c(Nc2ccc([C@@H](C(F)F)N(C)C(=O)C3CCS(=O)(=O)CC3)cc2)cnc2sc(C)nc12.[Hf].

What is the InChIKey of N-[(1S)-2,2-difluoro-1-[4-[[7-[(1R)-2-fluoro-1-methoxyethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]amino]phenyl]ethyl]-N-methyl-1,1-dioxothiane-4-carboxamide;hafnium?

The InChIKey is IQEYIGRNQHXDLS-CQERKEQDSA-N. The full InChI is InChI=1S/C25H28F3N4O4S2.Hf/c1-14-30-21-20(19(12-26)36-3)18(13-29-24(21)37-14)31-17-6-4-15(5-7-17)22(23(27)28)32(2)25(33)16-8-10-38(34,35)11-9-16;/h4-7,12-13,16,19,22-23,31H,8-11H2,1-3H3;/q-1;/t19-,22-;/m0./s1.

What are the key properties of N-[(1S)-2,2-difluoro-1-[4-[[7-[(1R)-2-fluoro-1-methoxyethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]amino]phenyl]ethyl]-N-methyl-1,1-dioxothiane-4-carboxamide;hafnium?

N-[(1S)-2,2-difluoro-1-[4-[[7-[(1R)-2-fluoro-1-methoxyethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]amino]phenyl]ethyl]-N-methyl-1,1-dioxothiane-4-carboxamide;hafnium has a molecular weight of 748.14 g/mol, XLogP of 5.15, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-2,2-difluoro-1-[4-[[7-[(1R)-2-fluoro-1-methoxyethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]amino]phenyl]ethyl]-N-methyl-1,1-dioxothiane-4-carboxamide;hafnium is sourced from PubChem (CID 169218640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).