N-[1-(4-cyano-2-pyridinyl)azetidin-3-yl]-3-(5-fluoro-2-methoxyphenoxy)cyclobutane-1-carboxamide

C21H21FN4O3 — CID 139369067

IUPACN-[1-(4-cyano-2-pyridinyl)azetidin-3-yl]-3-(5-fluoro-2-methoxyphenoxy)cyclobutane-1-carboxamide
SMILESCOc1ccc(F)cc1OC1CC(C(=O)NC2CN(c3cc(C#N)ccn3)C2)C1
InChIInChI=1S/C21H21FN4O3/c1-28-18-3-2-15(22)9-19(18)29-17-7-14(8-17)21(27)25-16-11-26(12-16)20-6-13(10-23)4-5-24-20/h2-6,9,14,16-17H,7-8,11-12H2,1H3,(H,25,27)
InChIKeyCJWWLCZXGDQGAV-UHFFFAOYSA-N
MW396.42 g/mol
LogP2.26
Rot. Bonds6

About N-[1-(4-cyano-2-pyridinyl)azetidin-3-yl]-3-(5-fluoro-2-methoxyphenoxy)cyclobutane-1-carboxamide

N-[1-(4-cyano-2-pyridinyl)azetidin-3-yl]-3-(5-fluoro-2-methoxyphenoxy)cyclobutane-1-carboxamide (PubChem CID 139369067) has the molecular formula C21H21FN4O3 and a molecular weight of 396.42 g/mol. Its IUPAC name is N-[1-(4-cyano-2-pyridinyl)azetidin-3-yl]-3-(5-fluoro-2-methoxyphenoxy)cyclobutane-1-carboxamide.

Molecular Properties

Compound NameN-[1-(4-cyano-2-pyridinyl)azetidin-3-yl]-3-(5-fluoro-2-methoxyphenoxy)cyclobutane-1-carboxamide
PubChem CID139369067
Molecular FormulaC21H21FN4O3
Molecular Weight396.42 g/mol
Exact Mass396.16
IUPAC NameN-[1-(4-cyano-2-pyridinyl)azetidin-3-yl]-3-(5-fluoro-2-methoxyphenoxy)cyclobutane-1-carboxamide
SMILESCOc1ccc(F)cc1OC1CC(C(=O)NC2CN(c3cc(C#N)ccn3)C2)C1
InChIInChI=1S/C21H21FN4O3/c1-28-18-3-2-15(22)9-19(18)29-17-7-14(8-17)21(27)25-16-11-26(12-16)20-6-13(10-23)4-5-24-20/h2-6,9,14,16-17H,7-8,11-12H2,1H3,(H,25,27)
InChIKeyCJWWLCZXGDQGAV-UHFFFAOYSA-N
XLogP2.26
TPSA87.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.42
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-(4-cyano-2-pyridinyl)azetidin-3-yl]-3-(5-fluoro-2-methoxyphenoxy)cyclobutane-1-carboxamide?
The IUPAC name of N-[1-(4-cyano-2-pyridinyl)azetidin-3-yl]-3-(5-fluoro-2-methoxyphenoxy)cyclobutane-1-carboxamide (CID 139369067) is N-[1-(4-cyano-2-pyridinyl)azetidin-3-yl]-3-(5-fluoro-2-methoxyphenoxy)cyclobutane-1-carboxamide.
What is the SMILES notation for N-[1-(4-cyano-2-pyridinyl)azetidin-3-yl]-3-(5-fluoro-2-methoxyphenoxy)cyclobutane-1-carboxamide?
The canonical SMILES for N-[1-(4-cyano-2-pyridinyl)azetidin-3-yl]-3-(5-fluoro-2-methoxyphenoxy)cyclobutane-1-carboxamide is COc1ccc(F)cc1OC1CC(C(=O)NC2CN(c3cc(C#N)ccn3)C2)C1.
What is the InChIKey of N-[1-(4-cyano-2-pyridinyl)azetidin-3-yl]-3-(5-fluoro-2-methoxyphenoxy)cyclobutane-1-carboxamide?
The InChIKey is CJWWLCZXGDQGAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4O3/c1-28-18-3-2-15(22)9-19(18)29-17-7-14(8-17)21(27)25-16-11-26(12-16)20-6-13(10-23)4-5-24-20/h2-6,9,14,16-17H,7-8,11-12H2,1H3,(H,25,27).
What are the key properties of N-[1-(4-cyano-2-pyridinyl)azetidin-3-yl]-3-(5-fluoro-2-methoxyphenoxy)cyclobutane-1-carboxamide?
N-[1-(4-cyano-2-pyridinyl)azetidin-3-yl]-3-(5-fluoro-2-methoxyphenoxy)cyclobutane-1-carboxamide has a molecular weight of 396.42 g/mol, XLogP of 2.26, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-cyano-2-pyridinyl)azetidin-3-yl]-3-(5-fluoro-2-methoxyphenoxy)cyclobutane-1-carboxamide is sourced from PubChem (CID 139369067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).