N-(1,1-dioxothietan-3-yl)-2-methoxy-5-[5-[3-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]-2-oxopropyl]-4-methyl-1-phenylpyrazol-3-yl]pyridine-3-carboxamide

C36H41N5O6S — CID 146882208

About N-(1,1-dioxothietan-3-yl)-2-methoxy-5-[5-[3-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]-2-oxopropyl]-4-methyl-1-phenylpyrazol-3-yl]pyridine-3-carboxamide

N-(1,1-dioxothietan-3-yl)-2-methoxy-5-[5-[3-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]-2-oxopropyl]-4-methyl-1-phenylpyrazol-3-yl]pyridine-3-carboxamide (PubChem CID 146882208) has the molecular formula C36H41N5O6S and a molecular weight of 671.82 g/mol. Its IUPAC name is N-(1,1-dioxothietan-3-yl)-2-methoxy-5-[5-[3-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]-2-oxopropyl]-4-methyl-1-phenylpyrazol-3-yl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-(1,1-dioxothietan-3-yl)-2-methoxy-5-[5-[3-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]-2-oxopropyl]-4-methyl-1-phenylpyrazol-3-yl]pyridine-3-carboxamide
• PubChem CID: 146882208
• Molecular Formula: C36H41N5O6S
• Molecular Weight: 671.82 g/mol
• Exact Mass: 671.28
• IUPAC Name: N-(1,1-dioxothietan-3-yl)-2-methoxy-5-[5-[3-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]-2-oxopropyl]-4-methyl-1-phenylpyrazol-3-yl]pyridine-3-carboxamide
• SMILES: COCCN1C[C@@H](CC(=O)Cc2c(C)c(-c3cnc(OC)c(C(=O)NC4CS(=O)(=O)C4)c3)nn2-c2ccccc2)[C@H](c2ccccc2)C1
• InChI: InChI=1S/C36H41N5O6S/c1-24-33(18-30(42)16-27-20-40(14-15-46-2)21-32(27)25-10-6-4-7-11-25)41(29-12-8-5-9-13-29)39-34(24)26-17-31(36(47-3)37-19-26)35(43)38-28-22-48(44,45)23-28/h4-13,17,19,27-28,32H,14-16,18,20-23H2,1-3H3,(H,38,43)/t27-,32+/m1/s1
• InChIKey: STSGADDDVMQWNL-ZUKKLESISA-N
• XLogP: 3.64
• TPSA: 132.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	671.82
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothietan-3-yl)-2-methoxy-5-[5-[3-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]-2-oxopropyl]-4-methyl-1-phenylpyrazol-3-yl]pyridine-3-carboxamide?

The IUPAC name of N-(1,1-dioxothietan-3-yl)-2-methoxy-5-[5-[3-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]-2-oxopropyl]-4-methyl-1-phenylpyrazol-3-yl]pyridine-3-carboxamide (CID 146882208) is N-(1,1-dioxothietan-3-yl)-2-methoxy-5-[5-[3-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]-2-oxopropyl]-4-methyl-1-phenylpyrazol-3-yl]pyridine-3-carboxamide.

What is the SMILES notation for N-(1,1-dioxothietan-3-yl)-2-methoxy-5-[5-[3-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]-2-oxopropyl]-4-methyl-1-phenylpyrazol-3-yl]pyridine-3-carboxamide?

The canonical SMILES for N-(1,1-dioxothietan-3-yl)-2-methoxy-5-[5-[3-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]-2-oxopropyl]-4-methyl-1-phenylpyrazol-3-yl]pyridine-3-carboxamide is COCCN1C[C@@H](CC(=O)Cc2c(C)c(-c3cnc(OC)c(C(=O)NC4CS(=O)(=O)C4)c3)nn2-c2ccccc2)[C@H](c2ccccc2)C1.

What is the InChIKey of N-(1,1-dioxothietan-3-yl)-2-methoxy-5-[5-[3-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]-2-oxopropyl]-4-methyl-1-phenylpyrazol-3-yl]pyridine-3-carboxamide?

The InChIKey is STSGADDDVMQWNL-ZUKKLESISA-N. The full InChI is InChI=1S/C36H41N5O6S/c1-24-33(18-30(42)16-27-20-40(14-15-46-2)21-32(27)25-10-6-4-7-11-25)41(29-12-8-5-9-13-29)39-34(24)26-17-31(36(47-3)37-19-26)35(43)38-28-22-48(44,45)23-28/h4-13,17,19,27-28,32H,14-16,18,20-23H2,1-3H3,(H,38,43)/t27-,32+/m1/s1.

What are the key properties of N-(1,1-dioxothietan-3-yl)-2-methoxy-5-[5-[3-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]-2-oxopropyl]-4-methyl-1-phenylpyrazol-3-yl]pyridine-3-carboxamide?

N-(1,1-dioxothietan-3-yl)-2-methoxy-5-[5-[3-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]-2-oxopropyl]-4-methyl-1-phenylpyrazol-3-yl]pyridine-3-carboxamide has a molecular weight of 671.82 g/mol, XLogP of 3.64, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,1-dioxothietan-3-yl)-2-methoxy-5-[5-[3-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]-2-oxopropyl]-4-methyl-1-phenylpyrazol-3-yl]pyridine-3-carboxamide is sourced from PubChem (CID 146882208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).