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

C23H28F3N5O2 — CID 166774485

IUPACN-[4-amino-2-(dimethylamino)-5-[[3-(2-hydroxypropan-2-yl)cyclobutyl]iminomethyl]phenyl]-6-(trifluoromethyl)pyridine-2-carboxamide
SMILESCN(C)c1cc(N)c(/C=N/C2CC(C(C)(C)O)C2)cc1NC(=O)c1cccc(C(F)(F)F)n1
InChIInChI=1S/C23H28F3N5O2/c1-22(2,33)14-9-15(10-14)28-12-13-8-18(19(31(3)4)11-16(13)27)30-21(32)17-6-5-7-20(29-17)23(24,25)26/h5-8,11-12,14-15,33H,9-10,27H2,1-4H3,(H,30,32)/b28-12+
InChIKeyUXMDRDLMKJQCBZ-KVSWJAHQSA-N
MW463.50 g/mol
LogP3.97
Rot. Bonds6

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

N-[4-amino-2-(dimethylamino)-5-[[3-(2-hydroxypropan-2-yl)cyclobutyl]iminomethyl]phenyl]-6-(trifluoromethyl)pyridine-2-carboxamide (PubChem CID 166774485) has the molecular formula C23H28F3N5O2 and a molecular weight of 463.50 g/mol. Its IUPAC name is N-[4-amino-2-(dimethylamino)-5-[[3-(2-hydroxypropan-2-yl)cyclobutyl]iminomethyl]phenyl]-6-(trifluoromethyl)pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[4-amino-2-(dimethylamino)-5-[[3-(2-hydroxypropan-2-yl)cyclobutyl]iminomethyl]phenyl]-6-(trifluoromethyl)pyridine-2-carboxamide
PubChem CID166774485
Molecular FormulaC23H28F3N5O2
Molecular Weight463.50 g/mol
Exact Mass463.22
IUPAC NameN-[4-amino-2-(dimethylamino)-5-[[3-(2-hydroxypropan-2-yl)cyclobutyl]iminomethyl]phenyl]-6-(trifluoromethyl)pyridine-2-carboxamide
SMILESCN(C)c1cc(N)c(/C=N/C2CC(C(C)(C)O)C2)cc1NC(=O)c1cccc(C(F)(F)F)n1
InChIInChI=1S/C23H28F3N5O2/c1-22(2,33)14-9-15(10-14)28-12-13-8-18(19(31(3)4)11-16(13)27)30-21(32)17-6-5-7-20(29-17)23(24,25)26/h5-8,11-12,14-15,33H,9-10,27H2,1-4H3,(H,30,32)/b28-12+
InChIKeyUXMDRDLMKJQCBZ-KVSWJAHQSA-N
XLogP3.97
TPSA103.84 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.50
LogP ≤ 53.97
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-2-(dimethylamino)-5-[[3-(2-hydroxypropan-2-yl)cyclobutyl]iminomethyl]phenyl]-6-(trifluoromethyl)pyridine-2-carboxamide?
The IUPAC name of N-[4-amino-2-(dimethylamino)-5-[[3-(2-hydroxypropan-2-yl)cyclobutyl]iminomethyl]phenyl]-6-(trifluoromethyl)pyridine-2-carboxamide (CID 166774485) is N-[4-amino-2-(dimethylamino)-5-[[3-(2-hydroxypropan-2-yl)cyclobutyl]iminomethyl]phenyl]-6-(trifluoromethyl)pyridine-2-carboxamide.
What is the SMILES notation for N-[4-amino-2-(dimethylamino)-5-[[3-(2-hydroxypropan-2-yl)cyclobutyl]iminomethyl]phenyl]-6-(trifluoromethyl)pyridine-2-carboxamide?
The canonical SMILES for N-[4-amino-2-(dimethylamino)-5-[[3-(2-hydroxypropan-2-yl)cyclobutyl]iminomethyl]phenyl]-6-(trifluoromethyl)pyridine-2-carboxamide is CN(C)c1cc(N)c(/C=N/C2CC(C(C)(C)O)C2)cc1NC(=O)c1cccc(C(F)(F)F)n1.
What is the InChIKey of N-[4-amino-2-(dimethylamino)-5-[[3-(2-hydroxypropan-2-yl)cyclobutyl]iminomethyl]phenyl]-6-(trifluoromethyl)pyridine-2-carboxamide?
The InChIKey is UXMDRDLMKJQCBZ-KVSWJAHQSA-N. The full InChI is InChI=1S/C23H28F3N5O2/c1-22(2,33)14-9-15(10-14)28-12-13-8-18(19(31(3)4)11-16(13)27)30-21(32)17-6-5-7-20(29-17)23(24,25)26/h5-8,11-12,14-15,33H,9-10,27H2,1-4H3,(H,30,32)/b28-12+.
What are the key properties of N-[4-amino-2-(dimethylamino)-5-[[3-(2-hydroxypropan-2-yl)cyclobutyl]iminomethyl]phenyl]-6-(trifluoromethyl)pyridine-2-carboxamide?
N-[4-amino-2-(dimethylamino)-5-[[3-(2-hydroxypropan-2-yl)cyclobutyl]iminomethyl]phenyl]-6-(trifluoromethyl)pyridine-2-carboxamide has a molecular weight of 463.50 g/mol, XLogP of 3.97, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-amino-2-(dimethylamino)-5-[[3-(2-hydroxypropan-2-yl)cyclobutyl]iminomethyl]phenyl]-6-(trifluoromethyl)pyridine-2-carboxamide is sourced from PubChem (CID 166774485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).