N-[1-[[3-(2,5-dimethylthiophen-3-yl)-1-(2-fluorophenyl)pyrazol-4-yl]methyl]pyrrolidin-3-yl]acetamide

C22H25FN4OS — CID 70745683

IUPACN-[1-[[3-(2,5-dimethylthiophen-3-yl)-1-(2-fluorophenyl)pyrazol-4-yl]methyl]pyrrolidin-3-yl]acetamide
SMILESCC(=O)NC1CCN(Cc2cn(-c3ccccc3F)nc2-c2cc(C)sc2C)C1
InChIInChI=1S/C22H25FN4OS/c1-14-10-19(15(2)29-14)22-17(11-26-9-8-18(13-26)24-16(3)28)12-27(25-22)21-7-5-4-6-20(21)23/h4-7,10,12,18H,8-9,11,13H2,1-3H3,(H,24,28)
InChIKeyAROHIQCDHNCJLG-UHFFFAOYSA-N
MW412.53 g/mol
LogP4.07
Rot. Bonds5

About N-[1-[[3-(2,5-dimethylthiophen-3-yl)-1-(2-fluorophenyl)pyrazol-4-yl]methyl]pyrrolidin-3-yl]acetamide

N-[1-[[3-(2,5-dimethylthiophen-3-yl)-1-(2-fluorophenyl)pyrazol-4-yl]methyl]pyrrolidin-3-yl]acetamide (PubChem CID 70745683) has the molecular formula C22H25FN4OS and a molecular weight of 412.53 g/mol. Its IUPAC name is N-[1-[[3-(2,5-dimethylthiophen-3-yl)-1-(2-fluorophenyl)pyrazol-4-yl]methyl]pyrrolidin-3-yl]acetamide.

Molecular Properties

Compound NameN-[1-[[3-(2,5-dimethylthiophen-3-yl)-1-(2-fluorophenyl)pyrazol-4-yl]methyl]pyrrolidin-3-yl]acetamide
PubChem CID70745683
Molecular FormulaC22H25FN4OS
Molecular Weight412.53 g/mol
Exact Mass412.17
IUPAC NameN-[1-[[3-(2,5-dimethylthiophen-3-yl)-1-(2-fluorophenyl)pyrazol-4-yl]methyl]pyrrolidin-3-yl]acetamide
SMILESCC(=O)NC1CCN(Cc2cn(-c3ccccc3F)nc2-c2cc(C)sc2C)C1
InChIInChI=1S/C22H25FN4OS/c1-14-10-19(15(2)29-14)22-17(11-26-9-8-18(13-26)24-16(3)28)12-27(25-22)21-7-5-4-6-20(21)23/h4-7,10,12,18H,8-9,11,13H2,1-3H3,(H,24,28)
InChIKeyAROHIQCDHNCJLG-UHFFFAOYSA-N
XLogP4.07
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.53
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-[[3-(2,5-dimethylthiophen-3-yl)-1-(2-fluorophenyl)pyrazol-4-yl]methyl]pyrrolidin-3-yl]acetamide?
The IUPAC name of N-[1-[[3-(2,5-dimethylthiophen-3-yl)-1-(2-fluorophenyl)pyrazol-4-yl]methyl]pyrrolidin-3-yl]acetamide (CID 70745683) is N-[1-[[3-(2,5-dimethylthiophen-3-yl)-1-(2-fluorophenyl)pyrazol-4-yl]methyl]pyrrolidin-3-yl]acetamide.
What is the SMILES notation for N-[1-[[3-(2,5-dimethylthiophen-3-yl)-1-(2-fluorophenyl)pyrazol-4-yl]methyl]pyrrolidin-3-yl]acetamide?
The canonical SMILES for N-[1-[[3-(2,5-dimethylthiophen-3-yl)-1-(2-fluorophenyl)pyrazol-4-yl]methyl]pyrrolidin-3-yl]acetamide is CC(=O)NC1CCN(Cc2cn(-c3ccccc3F)nc2-c2cc(C)sc2C)C1.
What is the InChIKey of N-[1-[[3-(2,5-dimethylthiophen-3-yl)-1-(2-fluorophenyl)pyrazol-4-yl]methyl]pyrrolidin-3-yl]acetamide?
The InChIKey is AROHIQCDHNCJLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN4OS/c1-14-10-19(15(2)29-14)22-17(11-26-9-8-18(13-26)24-16(3)28)12-27(25-22)21-7-5-4-6-20(21)23/h4-7,10,12,18H,8-9,11,13H2,1-3H3,(H,24,28).
What are the key properties of N-[1-[[3-(2,5-dimethylthiophen-3-yl)-1-(2-fluorophenyl)pyrazol-4-yl]methyl]pyrrolidin-3-yl]acetamide?
N-[1-[[3-(2,5-dimethylthiophen-3-yl)-1-(2-fluorophenyl)pyrazol-4-yl]methyl]pyrrolidin-3-yl]acetamide has a molecular weight of 412.53 g/mol, XLogP of 4.07, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[3-(2,5-dimethylthiophen-3-yl)-1-(2-fluorophenyl)pyrazol-4-yl]methyl]pyrrolidin-3-yl]acetamide is sourced from PubChem (CID 70745683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).