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

C31H29F2N5O4S — CID 160804638

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

5-[1-(3,5-difluorophenyl)-3-(3,3-dimethyl-1-methylidene-1,4-thiazinane-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]pyridine-3-carboxamide (PubChem CID 160804638) has the molecular formula C31H29F2N5O4S and a molecular weight of 605.67 g/mol. Its IUPAC name is 5-[1-(3,5-difluorophenyl)-3-(3,3-dimethyl-1-methylidene-1,4-thiazinane-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 5-[1-(3,5-difluorophenyl)-3-(3,3-dimethyl-1-methylidene-1,4-thiazinane-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]pyridine-3-carboxamide
• PubChem CID: 160804638
• Molecular Formula: C31H29F2N5O4S
• Molecular Weight: 605.67 g/mol
• Exact Mass: 605.19
• IUPAC Name: 5-[1-(3,5-difluorophenyl)-3-(3,3-dimethyl-1-methylidene-1,4-thiazinane-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]pyridine-3-carboxamide
• SMILES: C=S1CCN(C(=O)c2nn(-c3cc(F)cc(F)c3)c3c2COc2cc(OC)c(-c4cncc(C(N)=O)c4)cc2-3)C(C)(C)C1
• InChI: InChI=1S/C31H29F2N5O4S/c1-31(2)16-43(4)6-5-37(31)30(40)27-24-15-42-26-12-25(41-3)22(17-7-18(29(34)39)14-35-13-17)11-23(26)28(24)38(36-27)21-9-19(32)8-20(33)10-21/h7-14H,4-6,15-16H2,1-3H3,(H2,34,39)
• InChIKey: WCIOVWWZIPGMJI-UHFFFAOYSA-N
• XLogP: 4.81
• TPSA: 112.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	605.67
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 5-[1-(3,5-difluorophenyl)-3-(3,3-dimethyl-1-methylidene-1,4-thiazinane-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]pyridine-3-carboxamide (CID 160804638) is 5-[1-(3,5-difluorophenyl)-3-(3,3-dimethyl-1-methylidene-1,4-thiazinane-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]pyridine-3-carboxamide.

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

The canonical SMILES for 5-[1-(3,5-difluorophenyl)-3-(3,3-dimethyl-1-methylidene-1,4-thiazinane-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]pyridine-3-carboxamide is C=S1CCN(C(=O)c2nn(-c3cc(F)cc(F)c3)c3c2COc2cc(OC)c(-c4cncc(C(N)=O)c4)cc2-3)C(C)(C)C1.

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

The InChIKey is WCIOVWWZIPGMJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29F2N5O4S/c1-31(2)16-43(4)6-5-37(31)30(40)27-24-15-42-26-12-25(41-3)22(17-7-18(29(34)39)14-35-13-17)11-23(26)28(24)38(36-27)21-9-19(32)8-20(33)10-21/h7-14H,4-6,15-16H2,1-3H3,(H2,34,39).

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

5-[1-(3,5-difluorophenyl)-3-(3,3-dimethyl-1-methylidene-1,4-thiazinane-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]pyridine-3-carboxamide has a molecular weight of 605.67 g/mol, XLogP of 4.81, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-(3,5-difluorophenyl)-3-(3,3-dimethyl-1-methylidene-1,4-thiazinane-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]pyridine-3-carboxamide is sourced from PubChem (CID 160804638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).