N-[[3-(2-ethoxy-5-fluorophenyl)-1H-pyrazol-5-yl]methyl]-5-fluoro-2-pyrrolidin-1-ylbenzamide

C23H24F2N4O2 — CID 156574676

IUPACN-[[3-(2-ethoxy-5-fluorophenyl)-1H-pyrazol-5-yl]methyl]-5-fluoro-2-pyrrolidin-1-ylbenzamide
SMILESCCOc1ccc(F)cc1-c1cc(CNC(=O)c2cc(F)ccc2N2CCCC2)[nH]n1
InChIInChI=1S/C23H24F2N4O2/c1-2-31-22-8-6-16(25)11-18(22)20-13-17(27-28-20)14-26-23(30)19-12-15(24)5-7-21(19)29-9-3-4-10-29/h5-8,11-13H,2-4,9-10,14H2,1H3,(H,26,30)(H,27,28)
InChIKeyCQWJWSQIJCFWAB-UHFFFAOYSA-N
MW426.47 g/mol
LogP4.28
Rot. Bonds7

About N-[[3-(2-ethoxy-5-fluorophenyl)-1H-pyrazol-5-yl]methyl]-5-fluoro-2-pyrrolidin-1-ylbenzamide

N-[[3-(2-ethoxy-5-fluorophenyl)-1H-pyrazol-5-yl]methyl]-5-fluoro-2-pyrrolidin-1-ylbenzamide (PubChem CID 156574676) has the molecular formula C23H24F2N4O2 and a molecular weight of 426.47 g/mol. Its IUPAC name is N-[[3-(2-ethoxy-5-fluorophenyl)-1H-pyrazol-5-yl]methyl]-5-fluoro-2-pyrrolidin-1-ylbenzamide.

Molecular Properties

Compound NameN-[[3-(2-ethoxy-5-fluorophenyl)-1H-pyrazol-5-yl]methyl]-5-fluoro-2-pyrrolidin-1-ylbenzamide
PubChem CID156574676
Molecular FormulaC23H24F2N4O2
Molecular Weight426.47 g/mol
Exact Mass426.19
IUPAC NameN-[[3-(2-ethoxy-5-fluorophenyl)-1H-pyrazol-5-yl]methyl]-5-fluoro-2-pyrrolidin-1-ylbenzamide
SMILESCCOc1ccc(F)cc1-c1cc(CNC(=O)c2cc(F)ccc2N2CCCC2)[nH]n1
InChIInChI=1S/C23H24F2N4O2/c1-2-31-22-8-6-16(25)11-18(22)20-13-17(27-28-20)14-26-23(30)19-12-15(24)5-7-21(19)29-9-3-4-10-29/h5-8,11-13H,2-4,9-10,14H2,1H3,(H,26,30)(H,27,28)
InChIKeyCQWJWSQIJCFWAB-UHFFFAOYSA-N
XLogP4.28
TPSA70.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.47
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[3-(2-ethoxy-5-fluorophenyl)-1H-pyrazol-5-yl]methyl]-5-fluoro-2-pyrrolidin-1-ylbenzamide?
The IUPAC name of N-[[3-(2-ethoxy-5-fluorophenyl)-1H-pyrazol-5-yl]methyl]-5-fluoro-2-pyrrolidin-1-ylbenzamide (CID 156574676) is N-[[3-(2-ethoxy-5-fluorophenyl)-1H-pyrazol-5-yl]methyl]-5-fluoro-2-pyrrolidin-1-ylbenzamide.
What is the SMILES notation for N-[[3-(2-ethoxy-5-fluorophenyl)-1H-pyrazol-5-yl]methyl]-5-fluoro-2-pyrrolidin-1-ylbenzamide?
The canonical SMILES for N-[[3-(2-ethoxy-5-fluorophenyl)-1H-pyrazol-5-yl]methyl]-5-fluoro-2-pyrrolidin-1-ylbenzamide is CCOc1ccc(F)cc1-c1cc(CNC(=O)c2cc(F)ccc2N2CCCC2)[nH]n1.
What is the InChIKey of N-[[3-(2-ethoxy-5-fluorophenyl)-1H-pyrazol-5-yl]methyl]-5-fluoro-2-pyrrolidin-1-ylbenzamide?
The InChIKey is CQWJWSQIJCFWAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F2N4O2/c1-2-31-22-8-6-16(25)11-18(22)20-13-17(27-28-20)14-26-23(30)19-12-15(24)5-7-21(19)29-9-3-4-10-29/h5-8,11-13H,2-4,9-10,14H2,1H3,(H,26,30)(H,27,28).
What are the key properties of N-[[3-(2-ethoxy-5-fluorophenyl)-1H-pyrazol-5-yl]methyl]-5-fluoro-2-pyrrolidin-1-ylbenzamide?
N-[[3-(2-ethoxy-5-fluorophenyl)-1H-pyrazol-5-yl]methyl]-5-fluoro-2-pyrrolidin-1-ylbenzamide has a molecular weight of 426.47 g/mol, XLogP of 4.28, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(2-ethoxy-5-fluorophenyl)-1H-pyrazol-5-yl]methyl]-5-fluoro-2-pyrrolidin-1-ylbenzamide is sourced from PubChem (CID 156574676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).