N-[(3S,4R)-4-[3-(5-cyanothiophen-2-yl)phenyl]-1-(2-methoxyethyl)pyrrolidin-3-yl]-2-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]acetamide

C₃₄H₃₅N₇O₂S — CID 158044578

About N-[(3S,4R)-4-[3-(5-cyanothiophen-2-yl)phenyl]-1-(2-methoxyethyl)pyrrolidin-3-yl]-2-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]acetamide

N-[(3S,4R)-4-[3-(5-cyanothiophen-2-yl)phenyl]-1-(2-methoxyethyl)pyrrolidin-3-yl]-2-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]acetamide (PubChem CID 158044578) has the molecular formula C₃₄H₃₅N₇O₂S and a molecular weight of 605.77 g/mol. Its IUPAC name is N-[(3S,4R)-4-[3-(5-cyanothiophen-2-yl)phenyl]-1-(2-methoxyethyl)pyrrolidin-3-yl]-2-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]acetamide.

Molecular Properties

• Compound Name: N-[(3S,4R)-4-[3-(5-cyanothiophen-2-yl)phenyl]-1-(2-methoxyethyl)pyrrolidin-3-yl]-2-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]acetamide
• PubChem CID: 158044578
• Molecular Formula: C₃₄H₃₅N₇O₂S
• Molecular Weight: 605.77 g/mol
• Exact Mass: 605.26
• IUPAC Name: N-[(3S,4R)-4-[3-(5-cyanothiophen-2-yl)phenyl]-1-(2-methoxyethyl)pyrrolidin-3-yl]-2-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]acetamide
• SMILES: COCCN1C[C@@H](NC(=O)Cc2c(C)c(-c3cnn(C)c3)nn2-c2ccccc2)[C@H](c2cccc(-c3ccc(C#N)s3)c2)C1
• InChI: InChI=1S/C34H35N7O2S/c1-23-31(41(27-10-5-4-6-11-27)38-34(23)26-19-36-39(2)20-26)17-33(42)37-30-22-40(14-15-43-3)21-29(30)24-8-7-9-25(16-24)32-13-12-28(18-35)44-32/h4-13,16,19-20,29-30H,14-15,17,21-22H2,1-3H3,(H,37,42)/t29-,30+/m0/s1
• InChIKey: FITDWEVRZRFOPW-XZWHSSHBSA-N
• XLogP: 4.95
• TPSA: 101.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	605.77
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-4-[3-(5-cyanothiophen-2-yl)phenyl]-1-(2-methoxyethyl)pyrrolidin-3-yl]-2-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]acetamide?

The IUPAC name of N-[(3S,4R)-4-[3-(5-cyanothiophen-2-yl)phenyl]-1-(2-methoxyethyl)pyrrolidin-3-yl]-2-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]acetamide (CID 158044578) is N-[(3S,4R)-4-[3-(5-cyanothiophen-2-yl)phenyl]-1-(2-methoxyethyl)pyrrolidin-3-yl]-2-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]acetamide.

What is the SMILES notation for N-[(3S,4R)-4-[3-(5-cyanothiophen-2-yl)phenyl]-1-(2-methoxyethyl)pyrrolidin-3-yl]-2-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]acetamide?

The canonical SMILES for N-[(3S,4R)-4-[3-(5-cyanothiophen-2-yl)phenyl]-1-(2-methoxyethyl)pyrrolidin-3-yl]-2-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]acetamide is COCCN1C[C@@H](NC(=O)Cc2c(C)c(-c3cnn(C)c3)nn2-c2ccccc2)[C@H](c2cccc(-c3ccc(C#N)s3)c2)C1.

What is the InChIKey of N-[(3S,4R)-4-[3-(5-cyanothiophen-2-yl)phenyl]-1-(2-methoxyethyl)pyrrolidin-3-yl]-2-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]acetamide?

The InChIKey is FITDWEVRZRFOPW-XZWHSSHBSA-N. The full InChI is InChI=1S/C34H35N7O2S/c1-23-31(41(27-10-5-4-6-11-27)38-34(23)26-19-36-39(2)20-26)17-33(42)37-30-22-40(14-15-43-3)21-29(30)24-8-7-9-25(16-24)32-13-12-28(18-35)44-32/h4-13,16,19-20,29-30H,14-15,17,21-22H2,1-3H3,(H,37,42)/t29-,30+/m0/s1.

What are the key properties of N-[(3S,4R)-4-[3-(5-cyanothiophen-2-yl)phenyl]-1-(2-methoxyethyl)pyrrolidin-3-yl]-2-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]acetamide?

N-[(3S,4R)-4-[3-(5-cyanothiophen-2-yl)phenyl]-1-(2-methoxyethyl)pyrrolidin-3-yl]-2-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]acetamide has a molecular weight of 605.77 g/mol, XLogP of 4.95, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S,4R)-4-[3-(5-cyanothiophen-2-yl)phenyl]-1-(2-methoxyethyl)pyrrolidin-3-yl]-2-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]acetamide is sourced from PubChem (CID 158044578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158044578 — identifiers, structure, computed properties (public domain)

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