5-[1-(3,5-difluorophenyl)-3-(3,3-dimethyl-1-oxo-1,4-thiazinane-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]pyridine-3-carbonitrile

C30H25F2N5O4S — CID 118615275

About 5-[1-(3,5-difluorophenyl)-3-(3,3-dimethyl-1-oxo-1,4-thiazinane-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]pyridine-3-carbonitrile

5-[1-(3,5-difluorophenyl)-3-(3,3-dimethyl-1-oxo-1,4-thiazinane-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]pyridine-3-carbonitrile (PubChem CID 118615275) has the molecular formula C30H25F2N5O4S and a molecular weight of 589.62 g/mol. Its IUPAC name is 5-[1-(3,5-difluorophenyl)-3-(3,3-dimethyl-1-oxo-1,4-thiazinane-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 5-[1-(3,5-difluorophenyl)-3-(3,3-dimethyl-1-oxo-1,4-thiazinane-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]pyridine-3-carbonitrile
• PubChem CID: 118615275
• Molecular Formula: C30H25F2N5O4S
• Molecular Weight: 589.62 g/mol
• Exact Mass: 589.16
• IUPAC Name: 5-[1-(3,5-difluorophenyl)-3-(3,3-dimethyl-1-oxo-1,4-thiazinane-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]pyridine-3-carbonitrile
• SMILES: COc1cc2c(cc1-c1cncc(C#N)c1)-c1c(c(C(=O)N3CCS(=O)CC3(C)C)nn1-c1cc(F)cc(F)c1)CO2
• InChI: InChI=1S/C30H25F2N5O4S/c1-30(2)16-42(39)5-4-36(30)29(38)27-24-15-41-26-11-25(40-3)22(18-6-17(12-33)13-34-14-18)10-23(26)28(24)37(35-27)21-8-19(31)7-20(32)9-21/h6-11,13-14H,4-5,15-16H2,1-3H3
• InChIKey: YRXMPQXICRNUBH-UHFFFAOYSA-N
• XLogP: 4.64
• TPSA: 110.34 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.62
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-[1-(3,5-difluorophenyl)-3-(3,3-dimethyl-1-oxo-1,4-thiazinane-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]pyridine-3-carbonitrile?

The IUPAC name of 5-[1-(3,5-difluorophenyl)-3-(3,3-dimethyl-1-oxo-1,4-thiazinane-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]pyridine-3-carbonitrile (CID 118615275) is 5-[1-(3,5-difluorophenyl)-3-(3,3-dimethyl-1-oxo-1,4-thiazinane-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]pyridine-3-carbonitrile.

What is the SMILES notation for 5-[1-(3,5-difluorophenyl)-3-(3,3-dimethyl-1-oxo-1,4-thiazinane-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]pyridine-3-carbonitrile?

The canonical SMILES for 5-[1-(3,5-difluorophenyl)-3-(3,3-dimethyl-1-oxo-1,4-thiazinane-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]pyridine-3-carbonitrile is COc1cc2c(cc1-c1cncc(C#N)c1)-c1c(c(C(=O)N3CCS(=O)CC3(C)C)nn1-c1cc(F)cc(F)c1)CO2.

What is the InChIKey of 5-[1-(3,5-difluorophenyl)-3-(3,3-dimethyl-1-oxo-1,4-thiazinane-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]pyridine-3-carbonitrile?

The InChIKey is YRXMPQXICRNUBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25F2N5O4S/c1-30(2)16-42(39)5-4-36(30)29(38)27-24-15-41-26-11-25(40-3)22(18-6-17(12-33)13-34-14-18)10-23(26)28(24)37(35-27)21-8-19(31)7-20(32)9-21/h6-11,13-14H,4-5,15-16H2,1-3H3.

What are the key properties of 5-[1-(3,5-difluorophenyl)-3-(3,3-dimethyl-1-oxo-1,4-thiazinane-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]pyridine-3-carbonitrile?

5-[1-(3,5-difluorophenyl)-3-(3,3-dimethyl-1-oxo-1,4-thiazinane-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]pyridine-3-carbonitrile has a molecular weight of 589.62 g/mol, XLogP of 4.64, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-(3,5-difluorophenyl)-3-(3,3-dimethyl-1-oxo-1,4-thiazinane-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 118615275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).