N-[(2-fluorophenyl)methyl]-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetamide

C23H21FN4OS — CID 4063711

IUPACN-[(2-fluorophenyl)methyl]-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetamide
SMILESO=C(CSCc1cnn(-c2ccccc2)c1-n1cccc1)NCc1ccccc1F
InChIInChI=1S/C23H21FN4OS/c24-21-11-5-4-8-18(21)14-25-22(29)17-30-16-19-15-26-28(20-9-2-1-3-10-20)23(19)27-12-6-7-13-27/h1-13,15H,14,16-17H2,(H,25,29)
InChIKeyMHDXJSGQNLZVCT-UHFFFAOYSA-N
MW420.51 g/mol
LogP4.35
Rot. Bonds8

About N-[(2-fluorophenyl)methyl]-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetamide

N-[(2-fluorophenyl)methyl]-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetamide (PubChem CID 4063711) has the molecular formula C23H21FN4OS and a molecular weight of 420.51 g/mol. Its IUPAC name is N-[(2-fluorophenyl)methyl]-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetamide.

Molecular Properties

Compound NameN-[(2-fluorophenyl)methyl]-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetamide
PubChem CID4063711
Molecular FormulaC23H21FN4OS
Molecular Weight420.51 g/mol
Exact Mass420.14
IUPAC NameN-[(2-fluorophenyl)methyl]-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetamide
SMILESO=C(CSCc1cnn(-c2ccccc2)c1-n1cccc1)NCc1ccccc1F
InChIInChI=1S/C23H21FN4OS/c24-21-11-5-4-8-18(21)14-25-22(29)17-30-16-19-15-26-28(20-9-2-1-3-10-20)23(19)27-12-6-7-13-27/h1-13,15H,14,16-17H2,(H,25,29)
InChIKeyMHDXJSGQNLZVCT-UHFFFAOYSA-N
XLogP4.35
TPSA51.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2-fluorophenyl)methyl]-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetamide?
The IUPAC name of N-[(2-fluorophenyl)methyl]-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetamide (CID 4063711) is N-[(2-fluorophenyl)methyl]-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetamide.
What is the SMILES notation for N-[(2-fluorophenyl)methyl]-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetamide?
The canonical SMILES for N-[(2-fluorophenyl)methyl]-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetamide is O=C(CSCc1cnn(-c2ccccc2)c1-n1cccc1)NCc1ccccc1F.
What is the InChIKey of N-[(2-fluorophenyl)methyl]-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetamide?
The InChIKey is MHDXJSGQNLZVCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN4OS/c24-21-11-5-4-8-18(21)14-25-22(29)17-30-16-19-15-26-28(20-9-2-1-3-10-20)23(19)27-12-6-7-13-27/h1-13,15H,14,16-17H2,(H,25,29).
What are the key properties of N-[(2-fluorophenyl)methyl]-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetamide?
N-[(2-fluorophenyl)methyl]-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetamide has a molecular weight of 420.51 g/mol, XLogP of 4.35, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-fluorophenyl)methyl]-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetamide is sourced from PubChem (CID 4063711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).