N-[(4R)-8-chloro-3,4-dihydro-2H-chromen-4-yl]-3-[[4-(2-hydroxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]methylamino]benzamide

C26H25ClN6O3 — CID 166874862

IUPACN-[(4R)-8-chloro-3,4-dihydro-2H-chromen-4-yl]-3-[[4-(2-hydroxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]methylamino]benzamide
SMILESO=C(N[C@@H]1CCOc2c(Cl)cccc21)c1cccc(NCc2nnc(-c3ccncc3)n2CCO)c1
InChIInChI=1S/C26H25ClN6O3/c27-21-6-2-5-20-22(9-14-36-24(20)21)30-26(35)18-3-1-4-19(15-18)29-16-23-31-32-25(33(23)12-13-34)17-7-10-28-11-8-17/h1-8,10-11,15,22,29,34H,9,12-14,16H2,(H,30,35)/t22-/m1/s1
InChIKeySWNKSTGTKZGTLF-JOCHJYFZSA-N
MW504.98 g/mol
LogP3.85
Rot. Bonds8

About N-[(4R)-8-chloro-3,4-dihydro-2H-chromen-4-yl]-3-[[4-(2-hydroxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]methylamino]benzamide

N-[(4R)-8-chloro-3,4-dihydro-2H-chromen-4-yl]-3-[[4-(2-hydroxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]methylamino]benzamide (PubChem CID 166874862) has the molecular formula C26H25ClN6O3 and a molecular weight of 504.98 g/mol. Its IUPAC name is N-[(4R)-8-chloro-3,4-dihydro-2H-chromen-4-yl]-3-[[4-(2-hydroxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]methylamino]benzamide.

Molecular Properties

Compound NameN-[(4R)-8-chloro-3,4-dihydro-2H-chromen-4-yl]-3-[[4-(2-hydroxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]methylamino]benzamide
PubChem CID166874862
Molecular FormulaC26H25ClN6O3
Molecular Weight504.98 g/mol
Exact Mass504.17
IUPAC NameN-[(4R)-8-chloro-3,4-dihydro-2H-chromen-4-yl]-3-[[4-(2-hydroxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]methylamino]benzamide
SMILESO=C(N[C@@H]1CCOc2c(Cl)cccc21)c1cccc(NCc2nnc(-c3ccncc3)n2CCO)c1
InChIInChI=1S/C26H25ClN6O3/c27-21-6-2-5-20-22(9-14-36-24(20)21)30-26(35)18-3-1-4-19(15-18)29-16-23-31-32-25(33(23)12-13-34)17-7-10-28-11-8-17/h1-8,10-11,15,22,29,34H,9,12-14,16H2,(H,30,35)/t22-/m1/s1
InChIKeySWNKSTGTKZGTLF-JOCHJYFZSA-N
XLogP3.85
TPSA114.19 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.98
LogP ≤ 53.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze N-[(4R)-8-chloro-3,4-dihydro-2H-chromen-4-yl]-3-[[4-(2-hydroxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]methylamino]benzamide with MolForge

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Related Compounds

3-[[4-(2-hydroxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]methylamino]-N-[(1R)-3-hydroxy-1-phenylpropyl]benzamide
CID 167305000
3-[[4-(2-hydroxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]methylamino]-N-[(2-methoxy-1-azaspiro[5.7]tridecan-3-yl)methyl]benzamide
CID 167304586
N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-3-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methylamino]benzamide
CID 162365681
N-[(4S)-8-chloro-3,4-dihydro-2H-chromen-4-yl]-2-(methylamino)pyridine-4-carboxamide
CID 124882769
N-(2,3-dihydro-1-benzofuran-7-ylmethyl)-3-[[4-(3-hydroxypropyl)-5-pyrimidin-4-yl-1,2,4-triazol-3-yl]methylamino]benzamide
CID 162365893
4-acetamido-N-(8-chloro-3,4-dihydro-2H-chromen-4-yl)benzamide
CID 60572091
N-(8-chloro-3,4-dihydro-2H-chromen-4-yl)-3,5-dinitrobenzamide
CID 60572063
N-(8-chloro-3,4-dihydro-2H-chromen-4-yl)-3-(thiophen-2-ylmethylsulfamoyl)benzamide
CID 60574675
N-(3-hydroxy-2,3-dihydro-1H-inden-1-yl)-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide
CID 166579458
N-(8-chloro-3,4-dihydro-2H-chromen-4-yl)-2-hydroxybenzamide
CID 60572033
3-[(1-cyclooctyl-4-methyl-5-pyridin-4-yl-1,2,4-triazolidin-3-yl)methylamino]-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]benzamide
CID 162366220
N-[1-(2,4-difluorophenyl)-2-hydroxyethyl]-3-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide
CID 166874876

Frequently Asked Questions

What is the IUPAC name of N-[(4R)-8-chloro-3,4-dihydro-2H-chromen-4-yl]-3-[[4-(2-hydroxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]methylamino]benzamide?
The IUPAC name of N-[(4R)-8-chloro-3,4-dihydro-2H-chromen-4-yl]-3-[[4-(2-hydroxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]methylamino]benzamide (CID 166874862) is N-[(4R)-8-chloro-3,4-dihydro-2H-chromen-4-yl]-3-[[4-(2-hydroxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]methylamino]benzamide.
What is the SMILES notation for N-[(4R)-8-chloro-3,4-dihydro-2H-chromen-4-yl]-3-[[4-(2-hydroxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]methylamino]benzamide?
The canonical SMILES for N-[(4R)-8-chloro-3,4-dihydro-2H-chromen-4-yl]-3-[[4-(2-hydroxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]methylamino]benzamide is O=C(N[C@@H]1CCOc2c(Cl)cccc21)c1cccc(NCc2nnc(-c3ccncc3)n2CCO)c1.
What is the InChIKey of N-[(4R)-8-chloro-3,4-dihydro-2H-chromen-4-yl]-3-[[4-(2-hydroxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]methylamino]benzamide?
The InChIKey is SWNKSTGTKZGTLF-JOCHJYFZSA-N. The full InChI is InChI=1S/C26H25ClN6O3/c27-21-6-2-5-20-22(9-14-36-24(20)21)30-26(35)18-3-1-4-19(15-18)29-16-23-31-32-25(33(23)12-13-34)17-7-10-28-11-8-17/h1-8,10-11,15,22,29,34H,9,12-14,16H2,(H,30,35)/t22-/m1/s1.
What are the key properties of N-[(4R)-8-chloro-3,4-dihydro-2H-chromen-4-yl]-3-[[4-(2-hydroxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]methylamino]benzamide?
N-[(4R)-8-chloro-3,4-dihydro-2H-chromen-4-yl]-3-[[4-(2-hydroxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]methylamino]benzamide has a molecular weight of 504.98 g/mol, XLogP of 3.85, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4R)-8-chloro-3,4-dihydro-2H-chromen-4-yl]-3-[[4-(2-hydroxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]methylamino]benzamide is sourced from PubChem (CID 166874862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).