N-[4-[5-(4-hydroxy-4-methylpentoxy)-2-methylphenyl]-2-pyridinyl]-5-pyridin-2-yl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxamide

C29H32N6O3 — CID 170036092

IUPACN-[4-[5-(4-hydroxy-4-methylpentoxy)-2-methylphenyl]-2-pyridinyl]-5-pyridin-2-yl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxamide
SMILESCc1ccc(OCCCC(C)(C)O)cc1-c1ccnc(NC(=O)c2nc3n(n2)C(c2ccccn2)CC3)c1
InChIInChI=1S/C29H32N6O3/c1-19-8-9-21(38-16-6-13-29(2,3)37)18-22(19)20-12-15-31-25(17-20)32-28(36)27-33-26-11-10-24(35(26)34-27)23-7-4-5-14-30-23/h4-5,7-9,12,14-15,17-18,24,37H,6,10-11,13,16H2,1-3H3,(H,31,32,36)
InChIKeyXNRDQCJMIVFTNA-UHFFFAOYSA-N
MW512.61 g/mol
LogP4.76
Rot. Bonds9

About N-[4-[5-(4-hydroxy-4-methylpentoxy)-2-methylphenyl]-2-pyridinyl]-5-pyridin-2-yl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxamide

N-[4-[5-(4-hydroxy-4-methylpentoxy)-2-methylphenyl]-2-pyridinyl]-5-pyridin-2-yl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxamide (PubChem CID 170036092) has the molecular formula C29H32N6O3 and a molecular weight of 512.61 g/mol. Its IUPAC name is N-[4-[5-(4-hydroxy-4-methylpentoxy)-2-methylphenyl]-2-pyridinyl]-5-pyridin-2-yl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxamide.

Molecular Properties

Compound NameN-[4-[5-(4-hydroxy-4-methylpentoxy)-2-methylphenyl]-2-pyridinyl]-5-pyridin-2-yl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxamide
PubChem CID170036092
Molecular FormulaC29H32N6O3
Molecular Weight512.61 g/mol
Exact Mass512.25
IUPAC NameN-[4-[5-(4-hydroxy-4-methylpentoxy)-2-methylphenyl]-2-pyridinyl]-5-pyridin-2-yl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxamide
SMILESCc1ccc(OCCCC(C)(C)O)cc1-c1ccnc(NC(=O)c2nc3n(n2)C(c2ccccn2)CC3)c1
InChIInChI=1S/C29H32N6O3/c1-19-8-9-21(38-16-6-13-29(2,3)37)18-22(19)20-12-15-31-25(17-20)32-28(36)27-33-26-11-10-24(35(26)34-27)23-7-4-5-14-30-23/h4-5,7-9,12,14-15,17-18,24,37H,6,10-11,13,16H2,1-3H3,(H,31,32,36)
InChIKeyXNRDQCJMIVFTNA-UHFFFAOYSA-N
XLogP4.76
TPSA115.05 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.61
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-[4-[5-(4-hydroxy-4-methylpentoxy)-2-methylphenyl]-2-pyridinyl]-5-pyridin-2-yl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[5-(4-hydroxy-4-methylpentoxy)-2-methylphenyl]-2-pyridinyl]-5-pyridin-2-yl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxamide?
The IUPAC name of N-[4-[5-(4-hydroxy-4-methylpentoxy)-2-methylphenyl]-2-pyridinyl]-5-pyridin-2-yl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxamide (CID 170036092) is N-[4-[5-(4-hydroxy-4-methylpentoxy)-2-methylphenyl]-2-pyridinyl]-5-pyridin-2-yl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxamide.
What is the SMILES notation for N-[4-[5-(4-hydroxy-4-methylpentoxy)-2-methylphenyl]-2-pyridinyl]-5-pyridin-2-yl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxamide?
The canonical SMILES for N-[4-[5-(4-hydroxy-4-methylpentoxy)-2-methylphenyl]-2-pyridinyl]-5-pyridin-2-yl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxamide is Cc1ccc(OCCCC(C)(C)O)cc1-c1ccnc(NC(=O)c2nc3n(n2)C(c2ccccn2)CC3)c1.
What is the InChIKey of N-[4-[5-(4-hydroxy-4-methylpentoxy)-2-methylphenyl]-2-pyridinyl]-5-pyridin-2-yl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxamide?
The InChIKey is XNRDQCJMIVFTNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N6O3/c1-19-8-9-21(38-16-6-13-29(2,3)37)18-22(19)20-12-15-31-25(17-20)32-28(36)27-33-26-11-10-24(35(26)34-27)23-7-4-5-14-30-23/h4-5,7-9,12,14-15,17-18,24,37H,6,10-11,13,16H2,1-3H3,(H,31,32,36).
What are the key properties of N-[4-[5-(4-hydroxy-4-methylpentoxy)-2-methylphenyl]-2-pyridinyl]-5-pyridin-2-yl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxamide?
N-[4-[5-(4-hydroxy-4-methylpentoxy)-2-methylphenyl]-2-pyridinyl]-5-pyridin-2-yl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxamide has a molecular weight of 512.61 g/mol, XLogP of 4.76, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[5-(4-hydroxy-4-methylpentoxy)-2-methylphenyl]-2-pyridinyl]-5-pyridin-2-yl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxamide is sourced from PubChem (CID 170036092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).