N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-5-cyclooctylcyclononane-1-carboxamide

C25H36ClN5O — CID 156577141

IUPACN-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-5-cyclooctylcyclononane-1-carboxamide
SMILESO=C(Nc1cnc(-n2nccn2)c(Cl)c1)C1CCCCC(C2CCCCCCC2)CCC1
InChIInChI=1S/C25H36ClN5O/c26-23-17-22(18-27-24(23)31-28-15-16-29-31)30-25(32)21-12-7-6-11-20(13-8-14-21)19-9-4-2-1-3-5-10-19/h15-21H,1-14H2,(H,30,32)
InChIKeyABFXHUTUNCEEID-UHFFFAOYSA-N
MW458.05 g/mol
LogP6.59
Rot. Bonds4

About N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-5-cyclooctylcyclononane-1-carboxamide

N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-5-cyclooctylcyclononane-1-carboxamide (PubChem CID 156577141) has the molecular formula C25H36ClN5O and a molecular weight of 458.05 g/mol. Its IUPAC name is N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-5-cyclooctylcyclononane-1-carboxamide.

Molecular Properties

Compound NameN-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-5-cyclooctylcyclononane-1-carboxamide
PubChem CID156577141
Molecular FormulaC25H36ClN5O
Molecular Weight458.05 g/mol
Exact Mass457.26
IUPAC NameN-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-5-cyclooctylcyclononane-1-carboxamide
SMILESO=C(Nc1cnc(-n2nccn2)c(Cl)c1)C1CCCCC(C2CCCCCCC2)CCC1
InChIInChI=1S/C25H36ClN5O/c26-23-17-22(18-27-24(23)31-28-15-16-29-31)30-25(32)21-12-7-6-11-20(13-8-14-21)19-9-4-2-1-3-5-10-19/h15-21H,1-14H2,(H,30,32)
InChIKeyABFXHUTUNCEEID-UHFFFAOYSA-N
XLogP6.59
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.05
LogP ≤ 56.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(6-chloro-5-methyl-3-pyridinyl)cyclobutanecarboxamide
CID 103730424
N-(6-chloro-5-methyl-3-pyridinyl)cyclopentanecarboxamide
CID 103730413
N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-5-cyclopropyl-3,4-dihydro-2H-1,7-naphthyridine-1-carboxamide
CID 169122171
N-(5-chloro-6-methyl-3-pyridinyl)oxepane-4-carboxamide
CID 154871816
11-chloro-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]spiro[1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-3,1'-cyclobutane]-5-carboxamide
CID 171466324
N-(3-chloro-4-iodophenyl)cyclohexanecarboxamide
CID 166607238
(5R)-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-10-fluoro-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide
CID 164600465
(5S)-11-chloro-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide
CID 164600659
(5R)-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3,3,11-trimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide
CID 164600306
N-(3-chloro-4-fluorophenyl)cyclopentanecarboxamide
CID 845055
N-(5-bromo-6-chloro-3-pyridinyl)cyclopropanecarboxamide
CID 103816457
N-(4-chloro-3-hydroxyphenyl)cyclooctanecarboxamide
CID 65023340

Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-5-cyclooctylcyclononane-1-carboxamide?
The IUPAC name of N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-5-cyclooctylcyclononane-1-carboxamide (CID 156577141) is N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-5-cyclooctylcyclononane-1-carboxamide.
What is the SMILES notation for N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-5-cyclooctylcyclononane-1-carboxamide?
The canonical SMILES for N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-5-cyclooctylcyclononane-1-carboxamide is O=C(Nc1cnc(-n2nccn2)c(Cl)c1)C1CCCCC(C2CCCCCCC2)CCC1.
What is the InChIKey of N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-5-cyclooctylcyclononane-1-carboxamide?
The InChIKey is ABFXHUTUNCEEID-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36ClN5O/c26-23-17-22(18-27-24(23)31-28-15-16-29-31)30-25(32)21-12-7-6-11-20(13-8-14-21)19-9-4-2-1-3-5-10-19/h15-21H,1-14H2,(H,30,32).
What are the key properties of N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-5-cyclooctylcyclononane-1-carboxamide?
N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-5-cyclooctylcyclononane-1-carboxamide has a molecular weight of 458.05 g/mol, XLogP of 6.59, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-5-cyclooctylcyclononane-1-carboxamide is sourced from PubChem (CID 156577141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).