N-[4-amino-5-[[3-(2-hydroxypropan-2-yl)cyclobutyl]iminomethyl]-2-methoxyphenyl]-6-(trifluoromethyl)pyridine-3-carboxamide

C22H25F3N4O3 — CID 166774494

IUPACN-[4-amino-5-[[3-(2-hydroxypropan-2-yl)cyclobutyl]iminomethyl]-2-methoxyphenyl]-6-(trifluoromethyl)pyridine-3-carboxamide
SMILESCOc1cc(N)c(/C=N/C2CC(C(C)(C)O)C2)cc1NC(=O)c1ccc(C(F)(F)F)nc1
InChIInChI=1S/C22H25F3N4O3/c1-21(2,31)14-7-15(8-14)27-11-13-6-17(18(32-3)9-16(13)26)29-20(30)12-4-5-19(28-10-12)22(23,24)25/h4-6,9-11,14-15,31H,7-8,26H2,1-3H3,(H,29,30)/b27-11+
InChIKeyOBXHBSBRHWOWJF-LUOAPIJWSA-N
MW450.46 g/mol
LogP3.91
Rot. Bonds6

About N-[4-amino-5-[[3-(2-hydroxypropan-2-yl)cyclobutyl]iminomethyl]-2-methoxyphenyl]-6-(trifluoromethyl)pyridine-3-carboxamide

N-[4-amino-5-[[3-(2-hydroxypropan-2-yl)cyclobutyl]iminomethyl]-2-methoxyphenyl]-6-(trifluoromethyl)pyridine-3-carboxamide (PubChem CID 166774494) has the molecular formula C22H25F3N4O3 and a molecular weight of 450.46 g/mol. Its IUPAC name is N-[4-amino-5-[[3-(2-hydroxypropan-2-yl)cyclobutyl]iminomethyl]-2-methoxyphenyl]-6-(trifluoromethyl)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[4-amino-5-[[3-(2-hydroxypropan-2-yl)cyclobutyl]iminomethyl]-2-methoxyphenyl]-6-(trifluoromethyl)pyridine-3-carboxamide
PubChem CID166774494
Molecular FormulaC22H25F3N4O3
Molecular Weight450.46 g/mol
Exact Mass450.19
IUPAC NameN-[4-amino-5-[[3-(2-hydroxypropan-2-yl)cyclobutyl]iminomethyl]-2-methoxyphenyl]-6-(trifluoromethyl)pyridine-3-carboxamide
SMILESCOc1cc(N)c(/C=N/C2CC(C(C)(C)O)C2)cc1NC(=O)c1ccc(C(F)(F)F)nc1
InChIInChI=1S/C22H25F3N4O3/c1-21(2,31)14-7-15(8-14)27-11-13-6-17(18(32-3)9-16(13)26)29-20(30)12-4-5-19(28-10-12)22(23,24)25/h4-6,9-11,14-15,31H,7-8,26H2,1-3H3,(H,29,30)/b27-11+
InChIKeyOBXHBSBRHWOWJF-LUOAPIJWSA-N
XLogP3.91
TPSA109.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.46
LogP ≤ 53.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-amino-5-[[3-(2-hydroxypropan-2-yl)cyclobutyl]iminomethyl]-2-methoxyphenyl]-6-(trifluoromethyl)pyridine-3-carboxamide?
The IUPAC name of N-[4-amino-5-[[3-(2-hydroxypropan-2-yl)cyclobutyl]iminomethyl]-2-methoxyphenyl]-6-(trifluoromethyl)pyridine-3-carboxamide (CID 166774494) is N-[4-amino-5-[[3-(2-hydroxypropan-2-yl)cyclobutyl]iminomethyl]-2-methoxyphenyl]-6-(trifluoromethyl)pyridine-3-carboxamide.
What is the SMILES notation for N-[4-amino-5-[[3-(2-hydroxypropan-2-yl)cyclobutyl]iminomethyl]-2-methoxyphenyl]-6-(trifluoromethyl)pyridine-3-carboxamide?
The canonical SMILES for N-[4-amino-5-[[3-(2-hydroxypropan-2-yl)cyclobutyl]iminomethyl]-2-methoxyphenyl]-6-(trifluoromethyl)pyridine-3-carboxamide is COc1cc(N)c(/C=N/C2CC(C(C)(C)O)C2)cc1NC(=O)c1ccc(C(F)(F)F)nc1.
What is the InChIKey of N-[4-amino-5-[[3-(2-hydroxypropan-2-yl)cyclobutyl]iminomethyl]-2-methoxyphenyl]-6-(trifluoromethyl)pyridine-3-carboxamide?
The InChIKey is OBXHBSBRHWOWJF-LUOAPIJWSA-N. The full InChI is InChI=1S/C22H25F3N4O3/c1-21(2,31)14-7-15(8-14)27-11-13-6-17(18(32-3)9-16(13)26)29-20(30)12-4-5-19(28-10-12)22(23,24)25/h4-6,9-11,14-15,31H,7-8,26H2,1-3H3,(H,29,30)/b27-11+.
What are the key properties of N-[4-amino-5-[[3-(2-hydroxypropan-2-yl)cyclobutyl]iminomethyl]-2-methoxyphenyl]-6-(trifluoromethyl)pyridine-3-carboxamide?
N-[4-amino-5-[[3-(2-hydroxypropan-2-yl)cyclobutyl]iminomethyl]-2-methoxyphenyl]-6-(trifluoromethyl)pyridine-3-carboxamide has a molecular weight of 450.46 g/mol, XLogP of 3.91, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-amino-5-[[3-(2-hydroxypropan-2-yl)cyclobutyl]iminomethyl]-2-methoxyphenyl]-6-(trifluoromethyl)pyridine-3-carboxamide is sourced from PubChem (CID 166774494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).