4-[1-amino-2-[[1-(4-fluorophenyl)cyclobutanecarbonyl]-methylamino]ethyl]-N-pyridin-4-ylbenzamide

C26H27FN4O2 — CID 67537213

IUPAC4-[1-amino-2-[[1-(4-fluorophenyl)cyclobutanecarbonyl]-methylamino]ethyl]-N-pyridin-4-ylbenzamide
SMILESCN(CC(N)c1ccc(C(=O)Nc2ccncc2)cc1)C(=O)C1(c2ccc(F)cc2)CCC1
InChIInChI=1S/C26H27FN4O2/c1-31(25(33)26(13-2-14-26)20-7-9-21(27)10-8-20)17-23(28)18-3-5-19(6-4-18)24(32)30-22-11-15-29-16-12-22/h3-12,15-16,23H,2,13-14,17,28H2,1H3,(H,29,30,32)
InChIKeyDXCJRKWYNDADQE-UHFFFAOYSA-N
MW446.53 g/mol
LogP4.05
Rot. Bonds7

About 4-[1-amino-2-[[1-(4-fluorophenyl)cyclobutanecarbonyl]-methylamino]ethyl]-N-pyridin-4-ylbenzamide

4-[1-amino-2-[[1-(4-fluorophenyl)cyclobutanecarbonyl]-methylamino]ethyl]-N-pyridin-4-ylbenzamide (PubChem CID 67537213) has the molecular formula C26H27FN4O2 and a molecular weight of 446.53 g/mol. Its IUPAC name is 4-[1-amino-2-[[1-(4-fluorophenyl)cyclobutanecarbonyl]-methylamino]ethyl]-N-pyridin-4-ylbenzamide.

Molecular Properties

Compound Name4-[1-amino-2-[[1-(4-fluorophenyl)cyclobutanecarbonyl]-methylamino]ethyl]-N-pyridin-4-ylbenzamide
PubChem CID67537213
Molecular FormulaC26H27FN4O2
Molecular Weight446.53 g/mol
Exact Mass446.21
IUPAC Name4-[1-amino-2-[[1-(4-fluorophenyl)cyclobutanecarbonyl]-methylamino]ethyl]-N-pyridin-4-ylbenzamide
SMILESCN(CC(N)c1ccc(C(=O)Nc2ccncc2)cc1)C(=O)C1(c2ccc(F)cc2)CCC1
InChIInChI=1S/C26H27FN4O2/c1-31(25(33)26(13-2-14-26)20-7-9-21(27)10-8-20)17-23(28)18-3-5-19(6-4-18)24(32)30-22-11-15-29-16-12-22/h3-12,15-16,23H,2,13-14,17,28H2,1H3,(H,29,30,32)
InChIKeyDXCJRKWYNDADQE-UHFFFAOYSA-N
XLogP4.05
TPSA88.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.53
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[1-amino-2-[[1-(4-fluorophenyl)cyclobutanecarbonyl]-methylamino]ethyl]-N-pyridin-4-ylbenzamide?
The IUPAC name of 4-[1-amino-2-[[1-(4-fluorophenyl)cyclobutanecarbonyl]-methylamino]ethyl]-N-pyridin-4-ylbenzamide (CID 67537213) is 4-[1-amino-2-[[1-(4-fluorophenyl)cyclobutanecarbonyl]-methylamino]ethyl]-N-pyridin-4-ylbenzamide.
What is the SMILES notation for 4-[1-amino-2-[[1-(4-fluorophenyl)cyclobutanecarbonyl]-methylamino]ethyl]-N-pyridin-4-ylbenzamide?
The canonical SMILES for 4-[1-amino-2-[[1-(4-fluorophenyl)cyclobutanecarbonyl]-methylamino]ethyl]-N-pyridin-4-ylbenzamide is CN(CC(N)c1ccc(C(=O)Nc2ccncc2)cc1)C(=O)C1(c2ccc(F)cc2)CCC1.
What is the InChIKey of 4-[1-amino-2-[[1-(4-fluorophenyl)cyclobutanecarbonyl]-methylamino]ethyl]-N-pyridin-4-ylbenzamide?
The InChIKey is DXCJRKWYNDADQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN4O2/c1-31(25(33)26(13-2-14-26)20-7-9-21(27)10-8-20)17-23(28)18-3-5-19(6-4-18)24(32)30-22-11-15-29-16-12-22/h3-12,15-16,23H,2,13-14,17,28H2,1H3,(H,29,30,32).
What are the key properties of 4-[1-amino-2-[[1-(4-fluorophenyl)cyclobutanecarbonyl]-methylamino]ethyl]-N-pyridin-4-ylbenzamide?
4-[1-amino-2-[[1-(4-fluorophenyl)cyclobutanecarbonyl]-methylamino]ethyl]-N-pyridin-4-ylbenzamide has a molecular weight of 446.53 g/mol, XLogP of 4.05, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-amino-2-[[1-(4-fluorophenyl)cyclobutanecarbonyl]-methylamino]ethyl]-N-pyridin-4-ylbenzamide is sourced from PubChem (CID 67537213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).