N-[2-(4-chlorophenyl)ethyl]-3-[1-(pyridine-3-carbonyl)piperidin-4-yl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide

C25H27ClN6O2 — CID 134788415

IUPACN-[2-(4-chlorophenyl)ethyl]-3-[1-(pyridine-3-carbonyl)piperidin-4-yl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide
SMILESO=C(NCCc1ccc(Cl)cc1)C1CCc2nnc(C3CCN(C(=O)c4cccnc4)CC3)n21
InChIInChI=1S/C25H27ClN6O2/c26-20-5-3-17(4-6-20)9-13-28-24(33)21-7-8-22-29-30-23(32(21)22)18-10-14-31(15-11-18)25(34)19-2-1-12-27-16-19/h1-6,12,16,18,21H,7-11,13-15H2,(H,28,33)
InChIKeyDGKWSWXSNDOGGR-UHFFFAOYSA-N
MW478.98 g/mol
LogP3.19
Rot. Bonds6

About N-[2-(4-chlorophenyl)ethyl]-3-[1-(pyridine-3-carbonyl)piperidin-4-yl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide

N-[2-(4-chlorophenyl)ethyl]-3-[1-(pyridine-3-carbonyl)piperidin-4-yl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide (PubChem CID 134788415) has the molecular formula C25H27ClN6O2 and a molecular weight of 478.98 g/mol. Its IUPAC name is N-[2-(4-chlorophenyl)ethyl]-3-[1-(pyridine-3-carbonyl)piperidin-4-yl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide.

Molecular Properties

Compound NameN-[2-(4-chlorophenyl)ethyl]-3-[1-(pyridine-3-carbonyl)piperidin-4-yl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide
PubChem CID134788415
Molecular FormulaC25H27ClN6O2
Molecular Weight478.98 g/mol
Exact Mass478.19
IUPAC NameN-[2-(4-chlorophenyl)ethyl]-3-[1-(pyridine-3-carbonyl)piperidin-4-yl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide
SMILESO=C(NCCc1ccc(Cl)cc1)C1CCc2nnc(C3CCN(C(=O)c4cccnc4)CC3)n21
InChIInChI=1S/C25H27ClN6O2/c26-20-5-3-17(4-6-20)9-13-28-24(33)21-7-8-22-29-30-23(32(21)22)18-10-14-31(15-11-18)25(34)19-2-1-12-27-16-19/h1-6,12,16,18,21H,7-11,13-15H2,(H,28,33)
InChIKeyDGKWSWXSNDOGGR-UHFFFAOYSA-N
XLogP3.19
TPSA93.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.98
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[2-(4-chlorophenyl)ethyl]-3-[1-(pyridine-3-carbonyl)piperidin-4-yl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chlorophenyl)ethyl]-3-[1-(pyridine-3-carbonyl)piperidin-4-yl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide?
The IUPAC name of N-[2-(4-chlorophenyl)ethyl]-3-[1-(pyridine-3-carbonyl)piperidin-4-yl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide (CID 134788415) is N-[2-(4-chlorophenyl)ethyl]-3-[1-(pyridine-3-carbonyl)piperidin-4-yl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide.
What is the SMILES notation for N-[2-(4-chlorophenyl)ethyl]-3-[1-(pyridine-3-carbonyl)piperidin-4-yl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide?
The canonical SMILES for N-[2-(4-chlorophenyl)ethyl]-3-[1-(pyridine-3-carbonyl)piperidin-4-yl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide is O=C(NCCc1ccc(Cl)cc1)C1CCc2nnc(C3CCN(C(=O)c4cccnc4)CC3)n21.
What is the InChIKey of N-[2-(4-chlorophenyl)ethyl]-3-[1-(pyridine-3-carbonyl)piperidin-4-yl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide?
The InChIKey is DGKWSWXSNDOGGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN6O2/c26-20-5-3-17(4-6-20)9-13-28-24(33)21-7-8-22-29-30-23(32(21)22)18-10-14-31(15-11-18)25(34)19-2-1-12-27-16-19/h1-6,12,16,18,21H,7-11,13-15H2,(H,28,33).
What are the key properties of N-[2-(4-chlorophenyl)ethyl]-3-[1-(pyridine-3-carbonyl)piperidin-4-yl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide?
N-[2-(4-chlorophenyl)ethyl]-3-[1-(pyridine-3-carbonyl)piperidin-4-yl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide has a molecular weight of 478.98 g/mol, XLogP of 3.19, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chlorophenyl)ethyl]-3-[1-(pyridine-3-carbonyl)piperidin-4-yl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide is sourced from PubChem (CID 134788415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).