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

C19H18ClFN4O3 — CID 138736724

IUPAC3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-(pyrazin-2-ylmethyl)bicyclo[1.1.1]pentane-1-carboxamide
SMILESO=C(COc1ccc(Cl)c(F)c1)NC12CC(C(=O)NCc3cnccn3)(C1)C2
InChIInChI=1S/C19H18ClFN4O3/c20-14-2-1-13(5-15(14)21)28-8-16(26)25-19-9-18(10-19,11-19)17(27)24-7-12-6-22-3-4-23-12/h1-6H,7-11H2,(H,24,27)(H,25,26)
InChIKeyYJLZTYIIRYDSPU-UHFFFAOYSA-N
MW404.83 g/mol
LogP2.00
Rot. Bonds7

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

3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-(pyrazin-2-ylmethyl)bicyclo[1.1.1]pentane-1-carboxamide (PubChem CID 138736724) has the molecular formula C19H18ClFN4O3 and a molecular weight of 404.83 g/mol. Its IUPAC name is 3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-(pyrazin-2-ylmethyl)bicyclo[1.1.1]pentane-1-carboxamide.

Molecular Properties

Compound Name3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-(pyrazin-2-ylmethyl)bicyclo[1.1.1]pentane-1-carboxamide
PubChem CID138736724
Molecular FormulaC19H18ClFN4O3
Molecular Weight404.83 g/mol
Exact Mass404.11
IUPAC Name3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-(pyrazin-2-ylmethyl)bicyclo[1.1.1]pentane-1-carboxamide
SMILESO=C(COc1ccc(Cl)c(F)c1)NC12CC(C(=O)NCc3cnccn3)(C1)C2
InChIInChI=1S/C19H18ClFN4O3/c20-14-2-1-13(5-15(14)21)28-8-16(26)25-19-9-18(10-19,11-19)17(27)24-7-12-6-22-3-4-23-12/h1-6H,7-11H2,(H,24,27)(H,25,26)
InChIKeyYJLZTYIIRYDSPU-UHFFFAOYSA-N
XLogP2.00
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.83
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-(pyrazin-2-ylmethyl)bicyclo[1.1.1]pentane-1-carboxamide?
The IUPAC name of 3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-(pyrazin-2-ylmethyl)bicyclo[1.1.1]pentane-1-carboxamide (CID 138736724) is 3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-(pyrazin-2-ylmethyl)bicyclo[1.1.1]pentane-1-carboxamide.
What is the SMILES notation for 3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-(pyrazin-2-ylmethyl)bicyclo[1.1.1]pentane-1-carboxamide?
The canonical SMILES for 3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-(pyrazin-2-ylmethyl)bicyclo[1.1.1]pentane-1-carboxamide is O=C(COc1ccc(Cl)c(F)c1)NC12CC(C(=O)NCc3cnccn3)(C1)C2.
What is the InChIKey of 3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-(pyrazin-2-ylmethyl)bicyclo[1.1.1]pentane-1-carboxamide?
The InChIKey is YJLZTYIIRYDSPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClFN4O3/c20-14-2-1-13(5-15(14)21)28-8-16(26)25-19-9-18(10-19,11-19)17(27)24-7-12-6-22-3-4-23-12/h1-6H,7-11H2,(H,24,27)(H,25,26).
What are the key properties of 3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-(pyrazin-2-ylmethyl)bicyclo[1.1.1]pentane-1-carboxamide?
3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-(pyrazin-2-ylmethyl)bicyclo[1.1.1]pentane-1-carboxamide has a molecular weight of 404.83 g/mol, XLogP of 2.00, 7 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-(pyrazin-2-ylmethyl)bicyclo[1.1.1]pentane-1-carboxamide is sourced from PubChem (CID 138736724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).