N'-[5-[1-(3,5-difluorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]-3-pyridinyl]-N-[4-[4-(2-hydroxysulfanylethyl)piperazin-1-yl]-3-methylsulfanyl-4-oxobutyl]butanediamide

C44H52F2N8O8S2 — CID 171507720

About N'-[5-[1-(3,5-difluorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]-3-pyridinyl]-N-[4-[4-(2-hydroxysulfanylethyl)piperazin-1-yl]-3-methylsulfanyl-4-oxobutyl]butanediamide

N'-[5-[1-(3,5-difluorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]-3-pyridinyl]-N-[4-[4-(2-hydroxysulfanylethyl)piperazin-1-yl]-3-methylsulfanyl-4-oxobutyl]butanediamide (PubChem CID 171507720) has the molecular formula C44H52F2N8O8S2 and a molecular weight of 923.08 g/mol. Its IUPAC name is N'-[5-[1-(3,5-difluorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]-3-pyridinyl]-N-[4-[4-(2-hydroxysulfanylethyl)piperazin-1-yl]-3-methylsulfanyl-4-oxobutyl]butanediamide.

Molecular Properties

• Compound Name: N'-[5-[1-(3,5-difluorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]-3-pyridinyl]-N-[4-[4-(2-hydroxysulfanylethyl)piperazin-1-yl]-3-methylsulfanyl-4-oxobutyl]butanediamide
• PubChem CID: 171507720
• Molecular Formula: C44H52F2N8O8S2
• Molecular Weight: 923.08 g/mol
• Exact Mass: 922.33
• IUPAC Name: N'-[5-[1-(3,5-difluorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]-3-pyridinyl]-N-[4-[4-(2-hydroxysulfanylethyl)piperazin-1-yl]-3-methylsulfanyl-4-oxobutyl]butanediamide
• SMILES: COc1cc2c(cc1-c1cncc(NC(=O)CCC(=O)NCCC(SC)C(=O)N3CCN(CCSO)CC3)c1)-c1c(c(C(=O)N3CCOCC3(C)C)nn1-c1cc(F)cc(F)c1)CO2
• InChI: InChI=1S/C44H52F2N8O8S2/c1-44(2)26-61-15-13-53(44)43(58)40-34-25-62-36-22-35(60-3)32(21-33(36)41(34)54(50-40)31-19-28(45)18-29(46)20-31)27-17-30(24-47-23-27)49-39(56)6-5-38(55)48-8-7-37(63-4)42(57)52-11-9-51(10-12-52)14-16-64-59/h17-24,37,59H,5-16,25-26H2,1-4H3,(H,48,55)(H,49,56)
• InChIKey: ZIOIOYFDLWESEK-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 180.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 16
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	923.08
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N'-[5-[1-(3,5-difluorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]-3-pyridinyl]-N-[4-[4-(2-hydroxysulfanylethyl)piperazin-1-yl]-3-methylsulfanyl-4-oxobutyl]butanediamide?

The IUPAC name of N'-[5-[1-(3,5-difluorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]-3-pyridinyl]-N-[4-[4-(2-hydroxysulfanylethyl)piperazin-1-yl]-3-methylsulfanyl-4-oxobutyl]butanediamide (CID 171507720) is N'-[5-[1-(3,5-difluorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]-3-pyridinyl]-N-[4-[4-(2-hydroxysulfanylethyl)piperazin-1-yl]-3-methylsulfanyl-4-oxobutyl]butanediamide.

What is the SMILES notation for N'-[5-[1-(3,5-difluorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]-3-pyridinyl]-N-[4-[4-(2-hydroxysulfanylethyl)piperazin-1-yl]-3-methylsulfanyl-4-oxobutyl]butanediamide?

The canonical SMILES for N'-[5-[1-(3,5-difluorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]-3-pyridinyl]-N-[4-[4-(2-hydroxysulfanylethyl)piperazin-1-yl]-3-methylsulfanyl-4-oxobutyl]butanediamide is COc1cc2c(cc1-c1cncc(NC(=O)CCC(=O)NCCC(SC)C(=O)N3CCN(CCSO)CC3)c1)-c1c(c(C(=O)N3CCOCC3(C)C)nn1-c1cc(F)cc(F)c1)CO2.

What is the InChIKey of N'-[5-[1-(3,5-difluorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]-3-pyridinyl]-N-[4-[4-(2-hydroxysulfanylethyl)piperazin-1-yl]-3-methylsulfanyl-4-oxobutyl]butanediamide?

The InChIKey is ZIOIOYFDLWESEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H52F2N8O8S2/c1-44(2)26-61-15-13-53(44)43(58)40-34-25-62-36-22-35(60-3)32(21-33(36)41(34)54(50-40)31-19-28(45)18-29(46)20-31)27-17-30(24-47-23-27)49-39(56)6-5-38(55)48-8-7-37(63-4)42(57)52-11-9-51(10-12-52)14-16-64-59/h17-24,37,59H,5-16,25-26H2,1-4H3,(H,48,55)(H,49,56).

What are the key properties of N'-[5-[1-(3,5-difluorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]-3-pyridinyl]-N-[4-[4-(2-hydroxysulfanylethyl)piperazin-1-yl]-3-methylsulfanyl-4-oxobutyl]butanediamide?

N'-[5-[1-(3,5-difluorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]-3-pyridinyl]-N-[4-[4-(2-hydroxysulfanylethyl)piperazin-1-yl]-3-methylsulfanyl-4-oxobutyl]butanediamide has a molecular weight of 923.08 g/mol, XLogP of 5.34, 16 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[5-[1-(3,5-difluorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]-3-pyridinyl]-N-[4-[4-(2-hydroxysulfanylethyl)piperazin-1-yl]-3-methylsulfanyl-4-oxobutyl]butanediamide is sourced from PubChem (CID 171507720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).