3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-(2-pyrazol-1-ylethyl)bicyclo[1.1.1]pentane-1-carboxamide

C19H20ClFN4O3 — CID 138736201

IUPAC3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-(2-pyrazol-1-ylethyl)bicyclo[1.1.1]pentane-1-carboxamide
SMILESO=C(COc1ccc(Cl)c(F)c1)NC12CC(C(=O)NCCn3cccn3)(C1)C2
InChIInChI=1S/C19H20ClFN4O3/c20-14-3-2-13(8-15(14)21)28-9-16(26)24-19-10-18(11-19,12-19)17(27)22-5-7-25-6-1-4-23-25/h1-4,6,8H,5,7,9-12H2,(H,22,27)(H,24,26)
InChIKeyHDQGIERLPKVFHO-UHFFFAOYSA-N
MW406.85 g/mol
LogP1.91
Rot. Bonds8

About 3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-(2-pyrazol-1-ylethyl)bicyclo[1.1.1]pentane-1-carboxamide

3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-(2-pyrazol-1-ylethyl)bicyclo[1.1.1]pentane-1-carboxamide (PubChem CID 138736201) has the molecular formula C19H20ClFN4O3 and a molecular weight of 406.85 g/mol. Its IUPAC name is 3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-(2-pyrazol-1-ylethyl)bicyclo[1.1.1]pentane-1-carboxamide.

Molecular Properties

Compound Name3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-(2-pyrazol-1-ylethyl)bicyclo[1.1.1]pentane-1-carboxamide
PubChem CID138736201
Molecular FormulaC19H20ClFN4O3
Molecular Weight406.85 g/mol
Exact Mass406.12
IUPAC Name3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-(2-pyrazol-1-ylethyl)bicyclo[1.1.1]pentane-1-carboxamide
SMILESO=C(COc1ccc(Cl)c(F)c1)NC12CC(C(=O)NCCn3cccn3)(C1)C2
InChIInChI=1S/C19H20ClFN4O3/c20-14-3-2-13(8-15(14)21)28-9-16(26)24-19-10-18(11-19,12-19)17(27)22-5-7-25-6-1-4-23-25/h1-4,6,8H,5,7,9-12H2,(H,22,27)(H,24,26)
InChIKeyHDQGIERLPKVFHO-UHFFFAOYSA-N
XLogP1.91
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.85
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(2,5-dimethylphenyl)methyl]bicyclo[1.1.1]pentane-1-carboxamide
CID 138736192
N-[2-(7aH-indol-3-yl)ethyl]-3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]bicyclo[1.1.1]pentane-1-carboxamide
CID 163466305
2-(4-chloro-3-fluorophenoxy)-N-[3-[[2-(1-methylpyrazol-3-yl)oxyacetyl]amino]-1-bicyclo[1.1.1]pentanyl]acetamide
CID 138610679
2-(4-chloro-3-fluorophenoxy)-N-[3-(hydroxymethyl)-1-bicyclo[1.1.1]pentanyl]acetamide
CID 137480146
3-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-N-(2-pyridin-4-ylethyl)bicyclo[1.1.1]pentane-1-carboxamide
CID 159517030
3-[[2-(3,4-dichlorophenoxy)acetyl]amino]-N-pyridin-2-ylbicyclo[1.1.1]pentane-1-carboxamide
CID 142585993
2-(4-chloro-3-fluorophenoxy)-N-[3-[[2-(2,5-dimethylpyrazol-3-yl)oxyacetyl]amino]-1-bicyclo[1.1.1]pentanyl]acetamide
CID 138610575
3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[1-(4-methylphenyl)propan-2-yl]bicyclo[1.1.1]pentane-1-carboxamide
CID 157445836
N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-1,5-dimethylpyrazole-3-carboxamide
CID 142586187
2-(4-chloro-3-fluorophenoxy)-N-[3-[[[2-(difluoromethyl)cyclopropanecarbonyl]amino]carbamoyl]-1-bicyclo[1.1.1]pentanyl]acetamide
CID 151360716
N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-4-(1,2,4-triazol-1-yl)benzamide
CID 155264573
3-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-N-[2-[6-(trifluoromethyl)-2-pyridinyl]ethyl]bicyclo[1.1.1]pentane-1-carboxamide
CID 157175024

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-(2-pyrazol-1-ylethyl)bicyclo[1.1.1]pentane-1-carboxamide?
The IUPAC name of 3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-(2-pyrazol-1-ylethyl)bicyclo[1.1.1]pentane-1-carboxamide (CID 138736201) is 3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-(2-pyrazol-1-ylethyl)bicyclo[1.1.1]pentane-1-carboxamide.
What is the SMILES notation for 3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-(2-pyrazol-1-ylethyl)bicyclo[1.1.1]pentane-1-carboxamide?
The canonical SMILES for 3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-(2-pyrazol-1-ylethyl)bicyclo[1.1.1]pentane-1-carboxamide is O=C(COc1ccc(Cl)c(F)c1)NC12CC(C(=O)NCCn3cccn3)(C1)C2.
What is the InChIKey of 3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-(2-pyrazol-1-ylethyl)bicyclo[1.1.1]pentane-1-carboxamide?
The InChIKey is HDQGIERLPKVFHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClFN4O3/c20-14-3-2-13(8-15(14)21)28-9-16(26)24-19-10-18(11-19,12-19)17(27)22-5-7-25-6-1-4-23-25/h1-4,6,8H,5,7,9-12H2,(H,22,27)(H,24,26).
What are the key properties of 3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-(2-pyrazol-1-ylethyl)bicyclo[1.1.1]pentane-1-carboxamide?
3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-(2-pyrazol-1-ylethyl)bicyclo[1.1.1]pentane-1-carboxamide has a molecular weight of 406.85 g/mol, XLogP of 1.91, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-(2-pyrazol-1-ylethyl)bicyclo[1.1.1]pentane-1-carboxamide is sourced from PubChem (CID 138736201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).