N-[3-(1-azaspiro[4.5]decane-1-carbonyl)cyclobutyl]-5-[4-[(4-chlorophenyl)-hydroxymethyl]triazol-1-yl]pyridine-3-carboxamide

C29H33ClN6O3 — CID 166357458

IUPACN-[3-(1-azaspiro[4.5]decane-1-carbonyl)cyclobutyl]-5-[4-[(4-chlorophenyl)-hydroxymethyl]triazol-1-yl]pyridine-3-carboxamide
SMILESO=C(NC1CC(C(=O)N2CCCC23CCCCC3)C1)c1cncc(-n2cc(C(O)c3ccc(Cl)cc3)nn2)c1
InChIInChI=1S/C29H33ClN6O3/c30-22-7-5-19(6-8-22)26(37)25-18-36(34-33-25)24-15-21(16-31-17-24)27(38)32-23-13-20(14-23)28(39)35-12-4-11-29(35)9-2-1-3-10-29/h5-8,15-18,20,23,26,37H,1-4,9-14H2,(H,32,38)
InChIKeyHSYYTESVEXXVNR-UHFFFAOYSA-N
MW549.08 g/mol
LogP4.23
Rot. Bonds6

About N-[3-(1-azaspiro[4.5]decane-1-carbonyl)cyclobutyl]-5-[4-[(4-chlorophenyl)-hydroxymethyl]triazol-1-yl]pyridine-3-carboxamide

N-[3-(1-azaspiro[4.5]decane-1-carbonyl)cyclobutyl]-5-[4-[(4-chlorophenyl)-hydroxymethyl]triazol-1-yl]pyridine-3-carboxamide (PubChem CID 166357458) has the molecular formula C29H33ClN6O3 and a molecular weight of 549.08 g/mol. Its IUPAC name is N-[3-(1-azaspiro[4.5]decane-1-carbonyl)cyclobutyl]-5-[4-[(4-chlorophenyl)-hydroxymethyl]triazol-1-yl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[3-(1-azaspiro[4.5]decane-1-carbonyl)cyclobutyl]-5-[4-[(4-chlorophenyl)-hydroxymethyl]triazol-1-yl]pyridine-3-carboxamide
PubChem CID166357458
Molecular FormulaC29H33ClN6O3
Molecular Weight549.08 g/mol
Exact Mass548.23
IUPAC NameN-[3-(1-azaspiro[4.5]decane-1-carbonyl)cyclobutyl]-5-[4-[(4-chlorophenyl)-hydroxymethyl]triazol-1-yl]pyridine-3-carboxamide
SMILESO=C(NC1CC(C(=O)N2CCCC23CCCCC3)C1)c1cncc(-n2cc(C(O)c3ccc(Cl)cc3)nn2)c1
InChIInChI=1S/C29H33ClN6O3/c30-22-7-5-19(6-8-22)26(37)25-18-36(34-33-25)24-15-21(16-31-17-24)27(38)32-23-13-20(14-23)28(39)35-12-4-11-29(35)9-2-1-3-10-29/h5-8,15-18,20,23,26,37H,1-4,9-14H2,(H,32,38)
InChIKeyHSYYTESVEXXVNR-UHFFFAOYSA-N
XLogP4.23
TPSA113.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.08
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

5-[4-(carbazol-9-ylmethyl)triazol-1-yl]-N-[3-[2-[(2,4-dichlorophenyl)carbamoyl]piperidine-1-carbonyl]cyclobutyl]pyridine-3-carboxamide
CID 166344891
N-cyclopentyl-5-piperidin-1-ylpyridine-3-carboxamide
CID 109225879
5-[4-[3-[(5-fluoropyridine-3-carbonyl)amino]cyclopentyl]triazol-1-yl]pyridine-3-carboxylic acid
CID 146147441
5-(azepan-1-yl)-N-(1,1-dioxothiolan-3-yl)pyridine-3-carboxamide
CID 109237170
N-[3-[[1-(3,5-dichlorophenyl)-2-(4-fluorophenyl)ethyl]carbamoyl]cyclobutyl]-5-[4-(5-phenylthiophen-2-yl)triazol-1-yl]pyridine-3-carboxamide
CID 166344919
methyl 2-(3,4-dichlorophenyl)-2-[methyl-[3-[[5-[4-[(2-phenylindol-1-yl)methyl]triazol-1-yl]pyridine-3-carbonyl]amino]cyclobutanecarbonyl]amino]acetate
CID 166344531
N-(2,5-dichlorophenyl)-5-pyrrolidin-1-ylpyridine-3-carboxamide
CID 109225862
N-[3-[(4-bromo-5-fluoro-2-methylphenyl)methylcarbamoyl]cyclobutyl]-5-[4-(carbazol-9-ylmethyl)triazol-1-yl]pyridine-3-carboxamide
CID 167875687
N-[3-[4-[1-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]piperazine-1-carbonyl]cyclobutyl]-5-[4-[(2-phenylindol-1-yl)methyl]triazol-1-yl]pyridine-3-carboxamide
CID 166346878
5-(4-acetylpiperazin-1-yl)-N-[2-(4-chlorophenyl)ethyl]pyridine-3-carboxamide
CID 109231183
N-(4-acetamidophenyl)-5-(azepan-1-yl)pyridine-3-carboxamide
CID 109241376
N-(3-chlorophenyl)-5-piperidin-1-ylpyridine-3-carboxamide
CID 109226552

Frequently Asked Questions

What is the IUPAC name of N-[3-(1-azaspiro[4.5]decane-1-carbonyl)cyclobutyl]-5-[4-[(4-chlorophenyl)-hydroxymethyl]triazol-1-yl]pyridine-3-carboxamide?
The IUPAC name of N-[3-(1-azaspiro[4.5]decane-1-carbonyl)cyclobutyl]-5-[4-[(4-chlorophenyl)-hydroxymethyl]triazol-1-yl]pyridine-3-carboxamide (CID 166357458) is N-[3-(1-azaspiro[4.5]decane-1-carbonyl)cyclobutyl]-5-[4-[(4-chlorophenyl)-hydroxymethyl]triazol-1-yl]pyridine-3-carboxamide.
What is the SMILES notation for N-[3-(1-azaspiro[4.5]decane-1-carbonyl)cyclobutyl]-5-[4-[(4-chlorophenyl)-hydroxymethyl]triazol-1-yl]pyridine-3-carboxamide?
The canonical SMILES for N-[3-(1-azaspiro[4.5]decane-1-carbonyl)cyclobutyl]-5-[4-[(4-chlorophenyl)-hydroxymethyl]triazol-1-yl]pyridine-3-carboxamide is O=C(NC1CC(C(=O)N2CCCC23CCCCC3)C1)c1cncc(-n2cc(C(O)c3ccc(Cl)cc3)nn2)c1.
What is the InChIKey of N-[3-(1-azaspiro[4.5]decane-1-carbonyl)cyclobutyl]-5-[4-[(4-chlorophenyl)-hydroxymethyl]triazol-1-yl]pyridine-3-carboxamide?
The InChIKey is HSYYTESVEXXVNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33ClN6O3/c30-22-7-5-19(6-8-22)26(37)25-18-36(34-33-25)24-15-21(16-31-17-24)27(38)32-23-13-20(14-23)28(39)35-12-4-11-29(35)9-2-1-3-10-29/h5-8,15-18,20,23,26,37H,1-4,9-14H2,(H,32,38).
What are the key properties of N-[3-(1-azaspiro[4.5]decane-1-carbonyl)cyclobutyl]-5-[4-[(4-chlorophenyl)-hydroxymethyl]triazol-1-yl]pyridine-3-carboxamide?
N-[3-(1-azaspiro[4.5]decane-1-carbonyl)cyclobutyl]-5-[4-[(4-chlorophenyl)-hydroxymethyl]triazol-1-yl]pyridine-3-carboxamide has a molecular weight of 549.08 g/mol, XLogP of 4.23, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1-azaspiro[4.5]decane-1-carbonyl)cyclobutyl]-5-[4-[(4-chlorophenyl)-hydroxymethyl]triazol-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 166357458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).